formula
stringlengths 1
25
| density
float64 0.02
26.6
| spacegroup
stringlengths 2
10
| spacegroup_number
int64 1
230
| cif
stringlengths 632
17.9k
| is_longer_than_allowed
bool 2
classes |
|---|---|---|---|---|---|
LiLu2W2(ClO4)2 | 6.38914 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.001
_cell_length_b 6.906
_cell_length_c 6.713
_cell_angle_alpha 69.866
_cell_angle_beta 75.174
_cell_angle_gamma 68.264
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2W2(ClO4)2
_chemical_formula_sum 'Li1 Lu2 W2 Cl2 O8'
_cell_volume 240.006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.808 0.289 0.417 1.0
Lu Lu1 1 0.275 0.211 0.840 1.0
Lu Lu2 1 0.730 0.805 0.155 1.0
W W3 1 0.366 0.374 0.231 1.0
W W4 1 0.618 0.636 0.782 1.0
Cl Cl5 1 0.990 0.002 0.236 1.0
Cl Cl6 1 0.016 0.011 0.747 1.0
O O7 1 0.438 0.289 0.517 1.0
O O8 1 0.603 0.719 0.497 1.0
O O9 1 0.392 0.481 0.878 1.0
O O10 1 0.603 0.532 0.141 1.0
O O11 1 0.933 0.477 0.787 1.0
O O12 1 0.032 0.490 0.264 1.0
O O13 1 0.449 0.113 0.140 1.0
O O14 1 0.559 0.891 0.849 1.0
[/CIF]
| false |
Y9Ga5S21 | 4.011582 | R3 | 146 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.502
_cell_length_b 11.502
_cell_length_c 11.502
_cell_angle_alpha 94.228
_cell_angle_beta 94.228
_cell_angle_gamma 94.228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y9Ga5S21
_chemical_formula_sum 'Y18 Ga10 S42'
_cell_volume 1508.494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.116 0.880 0.740 1.0
Y Y1 1 0.457 0.227 0.078 1.0
Y Y2 1 0.772 0.549 0.396 1.0
Y Y3 1 0.396 0.772 0.549 1.0
Y Y4 1 0.740 0.116 0.880 1.0
Y Y5 1 0.078 0.457 0.227 1.0
Y Y6 1 0.227 0.078 0.457 1.0
Y Y7 1 0.549 0.396 0.772 1.0
Y Y8 1 0.880 0.740 0.116 1.0
Y Y9 1 0.209 0.437 0.584 1.0
Y Y10 1 0.552 0.782 0.930 1.0
Y Y11 1 0.871 0.102 0.247 1.0
Y Y12 1 0.930 0.552 0.782 1.0
Y Y13 1 0.247 0.871 0.102 1.0
Y Y14 1 0.584 0.209 0.437 1.0
Y Y15 1 0.102 0.247 0.871 1.0
Y Y16 1 0.437 0.584 0.209 1.0
Y Y17 1 0.782 0.930 0.552 1.0
Ga Ga18 1 0.723 0.390 0.050 1.0
Ga Ga19 1 0.050 0.723 0.390 1.0
Ga Ga20 1 0.390 0.050 0.723 1.0
Ga Ga21 1 0.886 0.226 0.551 1.0
Ga Ga22 1 0.226 0.551 0.886 1.0
Ga Ga23 1 0.551 0.886 0.226 1.0
Ga Ga24 1 0.858 0.858 0.858 1.0
Ga Ga25 1 0.157 0.157 0.157 1.0
Ga Ga26 1 0.657 0.657 0.657 1.0
Ga Ga27 1 0.358 0.358 0.358 1.0
S S28 1 0.539 0.447 0.011 1.0
S S29 1 0.867 0.781 0.356 1.0
S S30 1 0.203 0.106 0.692 1.0
S S31 1 0.692 0.203 0.106 1.0
S S32 1 0.011 0.539 0.447 1.0
S S33 1 0.356 0.867 0.781 1.0
S S34 1 0.781 0.356 0.867 1.0
S S35 1 0.106 0.692 0.203 1.0
S S36 1 0.447 0.011 0.539 1.0
S S37 1 0.965 0.064 0.475 1.0
S S38 1 0.298 0.385 0.811 1.0
S S39 1 0.631 0.719 0.156 1.0
S S40 1 0.811 0.298 0.385 1.0
S S41 1 0.156 0.631 0.719 1.0
S S42 1 0.475 0.965 0.064 1.0
S S43 1 0.719 0.156 0.631 1.0
S S44 1 0.064 0.475 0.965 1.0
S S45 1 0.385 0.811 0.298 1.0
S S46 1 0.847 0.511 0.176 1.0
S S47 1 0.176 0.847 0.511 1.0
S S48 1 0.511 0.176 0.847 1.0
S S49 1 0.677 0.010 0.346 1.0
S S50 1 0.010 0.346 0.677 1.0
S S51 1 0.346 0.677 0.010 1.0
S S52 1 0.561 0.413 0.312 1.0
S S53 1 0.900 0.763 0.666 1.0
S S54 1 0.241 0.100 0.994 1.0
S S55 1 0.994 0.241 0.100 1.0
S S56 1 0.312 0.561 0.413 1.0
S S57 1 0.666 0.900 0.763 1.0
S S58 1 0.763 0.666 0.900 1.0
S S59 1 0.100 0.994 0.241 1.0
S S60 1 0.413 0.312 0.561 1.0
S S61 1 0.153 0.289 0.386 1.0
S S62 1 0.483 0.622 0.731 1.0
S S63 1 0.796 0.946 0.046 1.0
S S64 1 0.731 0.483 0.622 1.0
S S65 1 0.046 0.796 0.946 1.0
S S66 1 0.386 0.153 0.289 1.0
S S67 1 0.946 0.046 0.796 1.0
S S68 1 0.289 0.386 0.153 1.0
S S69 1 0.622 0.731 0.483 1.0
[/CIF]
| true |
Mg2NiIr | 8.552118 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.349
_cell_length_b 4.349
_cell_length_c 4.349
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NiIr
_chemical_formula_sum 'Mg2 Ni1 Ir1'
_cell_volume 58.157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.250 0.250 0.250 1.0
Mg Mg1 1 0.750 0.750 0.750 1.0
Ni Ni2 1 0.000 0.000 0.000 1.0
Ir Ir3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Li10Sn(PSe6)2 | 3.366662 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.083
_cell_length_b 9.434
_cell_length_c 13.796
_cell_angle_alpha 92.060
_cell_angle_beta 90.715
_cell_angle_gamma 90.176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li10Sn(PSe6)2
_chemical_formula_sum 'Li20 Sn2 P4 Se24'
_cell_volume 1181.372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.989 0.516 0.952 1.0
Li Li1 1 0.965 0.517 0.428 1.0
Li Li2 1 0.510 0.965 0.545 1.0
Li Li3 1 0.497 0.994 0.052 1.0
Li Li4 1 0.259 0.289 0.159 1.0
Li Li5 1 0.743 0.748 0.283 1.0
Li Li6 1 0.215 0.816 0.755 1.0
Li Li7 1 0.233 0.758 0.253 1.0
Li Li8 1 0.752 0.217 0.351 1.0
Li Li9 1 0.462 0.513 0.751 1.0
Li Li10 1 0.231 0.225 0.366 1.0
Li Li11 1 0.736 0.259 0.857 1.0
Li Li12 1 0.248 0.760 0.006 1.0
Li Li13 1 0.740 0.262 0.132 1.0
Li Li14 1 0.765 0.725 0.688 1.0
Li Li15 1 0.222 0.262 0.920 1.0
Li Li16 1 0.746 0.760 0.009 1.0
Li Li17 1 0.242 0.721 0.484 1.0
Li Li18 1 0.785 0.216 0.625 1.0
Li Li19 1 0.240 0.213 0.649 1.0
Sn Sn20 1 0.996 0.490 0.183 1.0
Sn Sn21 1 0.511 0.991 0.816 1.0
P P22 1 0.992 0.966 0.502 1.0
P P23 1 0.492 0.515 0.993 1.0
P P24 1 0.009 0.482 0.684 1.0
P P25 1 0.488 0.010 0.311 1.0
Se Se26 1 0.988 0.182 0.444 1.0
Se Se27 1 0.006 0.790 0.387 1.0
Se Se28 1 0.290 0.534 0.899 1.0
Se Se29 1 0.689 0.534 0.897 1.0
Se Se30 1 0.496 0.698 0.100 1.0
Se Se31 1 0.486 0.306 0.060 1.0
Se Se32 1 0.201 0.945 0.590 1.0
Se Se33 1 0.796 0.946 0.593 1.0
Se Se34 1 0.006 0.281 0.058 1.0
Se Se35 1 0.001 0.726 0.098 1.0
Se Se36 1 0.217 0.485 0.599 1.0
Se Se37 1 0.811 0.492 0.587 1.0
Se Se38 1 0.486 0.797 0.375 1.0
Se Se39 1 0.496 0.182 0.426 1.0
Se Se40 1 0.268 0.989 0.911 1.0
Se Se41 1 0.732 0.003 0.930 1.0
Se Se42 1 0.991 0.665 0.791 1.0
Se Se43 1 0.004 0.276 0.760 1.0
Se Se44 1 0.762 0.466 0.280 1.0
Se Se45 1 0.217 0.479 0.299 1.0
Se Se46 1 0.519 0.216 0.715 1.0
Se Se47 1 0.489 0.782 0.692 1.0
Se Se48 1 0.690 0.014 0.219 1.0
Se Se49 1 0.288 0.031 0.217 1.0
[/CIF]
| false |
Ho3Ni | 9.044498 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.263
_cell_length_b 6.807
_cell_length_c 9.535
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Ni
_chemical_formula_sum 'Ho12 Ni4'
_cell_volume 406.471
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.321 0.678 0.066 1.0
Ho Ho1 1 0.179 0.178 0.434 1.0
Ho Ho2 1 0.679 0.322 0.566 1.0
Ho Ho3 1 0.821 0.822 0.934 1.0
Ho Ho4 1 0.679 0.322 0.934 1.0
Ho Ho5 1 0.821 0.822 0.566 1.0
Ho Ho6 1 0.321 0.678 0.434 1.0
Ho Ho7 1 0.179 0.178 0.066 1.0
Ho Ho8 1 0.859 0.534 0.250 1.0
Ho Ho9 1 0.641 0.034 0.250 1.0
Ho Ho10 1 0.141 0.466 0.750 1.0
Ho Ho11 1 0.359 0.966 0.750 1.0
Ni Ni12 1 0.054 0.891 0.250 1.0
Ni Ni13 1 0.446 0.391 0.250 1.0
Ni Ni14 1 0.946 0.109 0.750 1.0
Ni Ni15 1 0.554 0.609 0.750 1.0
[/CIF]
| false |
Sr4MgMn2Cu2(SO3)2 | 4.356242 | P4mm | 99 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.948
_cell_length_b 3.948
_cell_length_c 18.880
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MgMn2Cu2(SO3)2
_chemical_formula_sum 'Sr4 Mg1 Mn2 Cu2 S2 O6'
_cell_volume 294.230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.750 0.750 0.255 1.0
Sr Sr1 1 0.250 0.250 0.784 1.0
Sr Sr2 1 0.750 0.750 0.449 1.0
Sr Sr3 1 0.250 0.250 0.590 1.0
Mg Mg4 1 0.750 0.750 0.060 1.0
Mn Mn5 1 0.250 0.250 0.351 1.0
Mn Mn6 1 0.750 0.750 0.685 1.0
Cu Cu7 1 0.750 0.250 0.947 1.0
Cu Cu8 1 0.250 0.750 0.947 1.0
S S9 1 0.250 0.250 0.031 1.0
S S10 1 0.750 0.750 0.876 1.0
O O11 1 0.750 0.250 0.327 1.0
O O12 1 0.250 0.750 0.327 1.0
O O13 1 0.250 0.750 0.704 1.0
O O14 1 0.750 0.250 0.704 1.0
O O15 1 0.250 0.250 0.459 1.0
O O16 1 0.750 0.750 0.576 1.0
[/CIF]
| false |
Y3Ni2 | 5.56294 | P4_12_12 | 92 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.071
_cell_length_b 7.071
_cell_length_c 36.691
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ni2
_chemical_formula_sum 'Y48 Ni32'
_cell_volume 1834.484
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.836 0.989 0.411 1.0
Y Y1 1 0.939 0.692 0.764 1.0
Y Y2 1 0.840 0.664 0.319 1.0
Y Y3 1 0.818 0.182 0.750 1.0
Y Y4 1 0.535 0.465 0.250 1.0
Y Y5 1 0.709 0.485 0.407 1.0
Y Y6 1 0.836 0.340 0.569 1.0
Y Y7 1 0.682 0.682 0.500 1.0
Y Y8 1 0.489 0.664 0.161 1.0
Y Y9 1 0.660 0.164 0.931 1.0
Y Y10 1 0.989 0.836 0.589 1.0
Y Y11 1 0.306 0.857 0.826 1.0
Y Y12 1 0.336 0.511 0.339 1.0
Y Y13 1 0.664 0.840 0.681 1.0
Y Y14 1 0.209 0.015 0.343 1.0
Y Y15 1 0.692 0.939 0.236 1.0
Y Y16 1 0.664 0.489 0.839 1.0
Y Y17 1 0.143 0.694 0.674 1.0
Y Y18 1 0.164 0.660 0.069 1.0
Y Y19 1 0.465 0.535 0.750 1.0
Y Y20 1 0.806 0.643 0.924 1.0
Y Y21 1 0.515 0.291 0.093 1.0
Y Y22 1 0.164 0.011 0.911 1.0
Y Y23 1 0.808 0.439 0.014 1.0
Y Y24 1 0.965 0.965 0.000 1.0
Y Y25 1 0.015 0.209 0.657 1.0
Y Y26 1 0.357 0.194 0.576 1.0
Y Y27 1 0.160 0.336 0.819 1.0
Y Y28 1 0.318 0.318 0.000 1.0
Y Y29 1 0.061 0.308 0.264 1.0
Y Y30 1 0.340 0.836 0.431 1.0
Y Y31 1 0.182 0.818 0.250 1.0
Y Y32 1 0.035 0.035 0.500 1.0
Y Y33 1 0.308 0.061 0.736 1.0
Y Y34 1 0.694 0.143 0.326 1.0
Y Y35 1 0.336 0.160 0.181 1.0
Y Y36 1 0.439 0.808 0.986 1.0
Y Y37 1 0.485 0.709 0.593 1.0
Y Y38 1 0.561 0.192 0.486 1.0
Y Y39 1 0.192 0.561 0.514 1.0
Y Y40 1 0.643 0.806 0.076 1.0
Y Y41 1 0.011 0.164 0.089 1.0
Y Y42 1 0.511 0.336 0.661 1.0
Y Y43 1 0.985 0.791 0.157 1.0
Y Y44 1 0.291 0.515 0.907 1.0
Y Y45 1 0.791 0.985 0.843 1.0
Y Y46 1 0.194 0.357 0.424 1.0
Y Y47 1 0.857 0.306 0.174 1.0
Ni Ni48 1 0.012 0.654 0.856 1.0
Ni Ni49 1 0.103 0.626 0.976 1.0
Ni Ni50 1 0.126 0.397 0.726 1.0
Ni Ni51 1 0.154 0.488 0.606 1.0
Ni Ni52 1 0.511 0.191 0.799 1.0
Ni Ni53 1 0.989 0.691 0.451 1.0
Ni Ni54 1 0.488 0.154 0.394 1.0
Ni Ni55 1 0.011 0.309 0.951 1.0
Ni Ni56 1 0.626 0.103 0.024 1.0
Ni Ni57 1 0.512 0.846 0.894 1.0
Ni Ni58 1 0.988 0.346 0.356 1.0
Ni Ni59 1 0.191 0.511 0.201 1.0
Ni Ni60 1 0.809 0.489 0.701 1.0
Ni Ni61 1 0.654 0.012 0.144 1.0
Ni Ni62 1 0.945 0.319 0.884 1.0
Ni Ni63 1 0.397 0.126 0.274 1.0
Ni Ni64 1 0.489 0.809 0.299 1.0
Ni Ni65 1 0.055 0.681 0.384 1.0
Ni Ni66 1 0.897 0.374 0.476 1.0
Ni Ni67 1 0.691 0.989 0.549 1.0
Ni Ni68 1 0.603 0.874 0.774 1.0
Ni Ni69 1 0.346 0.988 0.644 1.0
Ni Ni70 1 0.819 0.555 0.634 1.0
Ni Ni71 1 0.319 0.945 0.116 1.0
Ni Ni72 1 0.681 0.055 0.616 1.0
Ni Ni73 1 0.374 0.897 0.524 1.0
Ni Ni74 1 0.555 0.819 0.366 1.0
Ni Ni75 1 0.181 0.445 0.134 1.0
Ni Ni76 1 0.309 0.011 0.049 1.0
Ni Ni77 1 0.445 0.181 0.866 1.0
Ni Ni78 1 0.874 0.603 0.226 1.0
Ni Ni79 1 0.846 0.512 0.106 1.0
[/CIF]
| true |
Lu2GeO5 | 7.906051 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.030
_cell_length_b 8.030
_cell_length_c 10.182
_cell_angle_alpha 61.390
_cell_angle_beta 61.390
_cell_angle_gamma 49.155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2GeO5
_chemical_formula_sum 'Lu8 Ge4 O20'
_cell_volume 422.228
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.764 0.509 0.661 1.0
Lu Lu1 1 0.223 0.706 0.968 1.0
Lu Lu2 1 0.294 0.777 0.532 1.0
Lu Lu3 1 0.509 0.764 0.161 1.0
Lu Lu4 1 0.491 0.236 0.839 1.0
Lu Lu5 1 0.706 0.223 0.468 1.0
Lu Lu6 1 0.777 0.294 0.032 1.0
Lu Lu7 1 0.236 0.491 0.339 1.0
Ge Ge8 1 0.717 0.910 0.309 1.0
Ge Ge9 1 0.090 0.283 0.191 1.0
Ge Ge10 1 0.910 0.717 0.809 1.0
Ge Ge11 1 0.283 0.090 0.691 1.0
O O12 1 0.907 0.928 0.129 1.0
O O13 1 0.127 0.283 0.552 1.0
O O14 1 0.419 0.816 0.671 1.0
O O15 1 0.150 0.464 0.177 1.0
O O16 1 0.536 0.850 0.323 1.0
O O17 1 0.583 0.384 0.897 1.0
O O18 1 0.616 0.417 0.603 1.0
O O19 1 0.072 0.093 0.371 1.0
O O20 1 0.283 0.127 0.052 1.0
O O21 1 0.184 0.581 0.829 1.0
O O22 1 0.816 0.419 0.171 1.0
O O23 1 0.717 0.873 0.948 1.0
O O24 1 0.928 0.907 0.629 1.0
O O25 1 0.384 0.583 0.397 1.0
O O26 1 0.417 0.616 0.103 1.0
O O27 1 0.464 0.150 0.677 1.0
O O28 1 0.850 0.536 0.823 1.0
O O29 1 0.581 0.184 0.329 1.0
O O30 1 0.873 0.717 0.448 1.0
O O31 1 0.093 0.072 0.871 1.0
[/CIF]
| false |
IrOsW | 17.47689 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.238
_cell_length_b 4.238
_cell_length_c 4.238
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrOsW
_chemical_formula_sum 'Ir1 Os1 W1'
_cell_volume 53.805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.500 0.500 0.500 1.0
Os Os1 1 0.750 0.750 0.750 1.0
W W2 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Ce3Th2O9 | 7.841782 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.863
_cell_length_b 6.863
_cell_length_c 9.688
_cell_angle_alpha 61.852
_cell_angle_beta 61.852
_cell_angle_gamma 33.252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th2O9
_chemical_formula_sum 'Ce3 Th2 O9'
_cell_volume 217.773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.010 0.010 0.986 1.0
Ce Ce1 1 0.184 0.184 0.204 1.0
Ce Ce2 1 0.397 0.397 0.416 1.0
Th Th3 1 0.606 0.606 0.591 1.0
Th Th4 1 0.805 0.805 0.806 1.0
O O5 1 0.813 0.813 0.059 1.0
O O6 1 0.593 0.593 0.352 1.0
O O7 1 0.213 0.213 0.428 1.0
O O8 1 0.986 0.986 0.240 1.0
O O9 1 0.796 0.796 0.564 1.0
O O10 1 0.010 0.010 0.736 1.0
O O11 1 0.402 0.402 0.655 1.0
O O12 1 0.205 0.205 0.951 1.0
O O13 1 0.594 0.594 0.864 1.0
[/CIF]
| false |
ScZnPt | 9.849557 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.103
_cell_length_b 5.103
_cell_length_c 5.241
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 130.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnPt
_chemical_formula_sum 'Sc2 Zn2 Pt2'
_cell_volume 102.991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.710 0.290 0.250 1.0
Sc Sc1 1 0.290 0.710 0.750 1.0
Zn Zn2 1 0.000 0.000 0.500 1.0
Zn Zn3 1 0.000 0.000 0.000 1.0
Pt Pt4 1 0.401 0.599 0.250 1.0
Pt Pt5 1 0.599 0.401 0.750 1.0
[/CIF]
| false |
CaTa2O6 | 6.819681 | Pm-3 | 200 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.857
_cell_length_b 7.857
_cell_length_c 7.857
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTa2O6
_chemical_formula_sum 'Ca4 Ta8 O24'
_cell_volume 485.007
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.500 0.000 0.000 1.0
Ca Ca1 1 0.500 0.500 0.500 1.0
Ca Ca2 1 0.000 0.500 0.000 1.0
Ca Ca3 1 0.000 0.000 0.500 1.0
Ta Ta4 1 0.751 0.249 0.751 1.0
Ta Ta5 1 0.249 0.249 0.249 1.0
Ta Ta6 1 0.751 0.751 0.751 1.0
Ta Ta7 1 0.751 0.751 0.249 1.0
Ta Ta8 1 0.249 0.249 0.751 1.0
Ta Ta9 1 0.751 0.249 0.249 1.0
Ta Ta10 1 0.249 0.751 0.249 1.0
Ta Ta11 1 0.249 0.751 0.751 1.0
O O12 1 0.283 0.789 0.000 1.0
O O13 1 0.773 0.276 0.500 1.0
O O14 1 0.000 0.283 0.789 1.0
O O15 1 0.717 0.789 0.000 1.0
O O16 1 0.227 0.276 0.500 1.0
O O17 1 0.789 0.000 0.283 1.0
O O18 1 0.500 0.227 0.724 1.0
O O19 1 0.500 0.773 0.724 1.0
O O20 1 0.276 0.500 0.227 1.0
O O21 1 0.283 0.211 0.000 1.0
O O22 1 0.717 0.211 0.000 1.0
O O23 1 0.789 0.000 0.717 1.0
O O24 1 0.211 0.000 0.283 1.0
O O25 1 0.227 0.724 0.500 1.0
O O26 1 0.500 0.227 0.276 1.0
O O27 1 0.724 0.500 0.227 1.0
O O28 1 0.000 0.717 0.789 1.0
O O29 1 0.500 0.773 0.276 1.0
O O30 1 0.000 0.283 0.211 1.0
O O31 1 0.773 0.724 0.500 1.0
O O32 1 0.276 0.500 0.773 1.0
O O33 1 0.000 0.717 0.211 1.0
O O34 1 0.211 0.000 0.717 1.0
O O35 1 0.724 0.500 0.773 1.0
[/CIF]
| false |
CsLi2(HO)3 | 3.047184 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.422
_cell_length_b 6.352
_cell_length_c 6.406
_cell_angle_alpha 77.723
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLi2(HO)3
_chemical_formula_sum 'Cs2 Li4 H6 O6'
_cell_volume 215.589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.750 0.845 0.273 1.0
Cs Cs1 1 0.250 0.155 0.727 1.0
Li Li2 1 0.497 0.352 0.182 1.0
Li Li3 1 0.997 0.648 0.818 1.0
Li Li4 1 0.503 0.648 0.818 1.0
Li Li5 1 0.003 0.352 0.182 1.0
H H6 1 0.750 0.276 0.871 1.0
H H7 1 0.250 0.724 0.129 1.0
H H8 1 0.750 0.996 0.669 1.0
H H9 1 0.250 0.004 0.331 1.0
H H10 1 0.750 0.385 0.528 1.0
H H11 1 0.250 0.615 0.472 1.0
O O12 1 0.750 0.407 0.927 1.0
O O13 1 0.250 0.593 0.073 1.0
O O14 1 0.750 0.881 0.797 1.0
O O15 1 0.250 0.119 0.203 1.0
O O16 1 0.750 0.316 0.406 1.0
O O17 1 0.250 0.684 0.594 1.0
[/CIF]
| false |
LiHf8(N2O)4 | 10.172382 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.605
_cell_length_b 5.448
_cell_length_c 10.889
_cell_angle_alpha 87.547
_cell_angle_beta 70.028
_cell_angle_gamma 58.612
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf8(N2O)4
_chemical_formula_sum 'Li1 Hf8 N8 O4'
_cell_volume 262.965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.729 0.490 0.559 1.0
Hf Hf1 1 0.079 0.439 0.277 1.0
Hf Hf2 1 0.165 0.938 0.782 1.0
Hf Hf3 1 0.359 0.369 0.969 1.0
Hf Hf4 1 0.499 0.178 0.520 1.0
Hf Hf5 1 0.257 0.835 0.462 1.0
Hf Hf6 1 0.780 0.109 0.217 1.0
Hf Hf7 1 0.627 0.707 0.045 1.0
Hf Hf8 1 0.875 0.607 0.747 1.0
N N9 1 0.394 0.114 0.358 1.0
N N10 1 0.511 0.402 0.126 1.0
N N11 1 0.278 0.600 0.634 1.0
N N12 1 0.685 0.427 0.381 1.0
N N13 1 0.460 0.656 0.882 1.0
N N14 1 0.921 0.685 0.130 1.0
N N15 1 0.070 0.200 0.625 1.0
N N16 1 0.765 0.951 0.890 1.0
O O17 1 0.209 0.083 0.134 1.0
O O18 1 0.973 0.825 0.384 1.0
O O19 1 0.066 0.338 0.889 1.0
O O20 1 0.629 0.863 0.640 1.0
[/CIF]
| false |
MgZn2(NiO2)4 | 5.558753 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.283
_cell_length_b 6.165
_cell_length_c 6.161
_cell_angle_alpha 57.443
_cell_angle_beta 55.921
_cell_angle_gamma 55.904
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2(NiO2)4
_chemical_formula_sum 'Mg1 Zn2 Ni4 O8'
_cell_volume 154.707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.125 0.124 0.124 1.0
Zn Zn1 1 0.947 0.981 0.981 1.0
Zn Zn2 1 0.128 0.623 0.623 1.0
Ni Ni3 1 0.297 0.268 0.269 1.0
Ni Ni4 1 0.626 0.125 0.625 1.0
Ni Ni5 1 0.626 0.625 0.125 1.0
Ni Ni6 1 0.626 0.625 0.625 1.0
O O7 1 0.428 0.387 0.386 1.0
O O8 1 0.389 0.357 0.864 1.0
O O9 1 0.388 0.864 0.358 1.0
O O10 1 0.892 0.370 0.370 1.0
O O11 1 0.360 0.879 0.879 1.0
O O12 1 0.862 0.390 0.891 1.0
O O13 1 0.862 0.891 0.390 1.0
O O14 1 0.828 0.860 0.860 1.0
[/CIF]
| false |
Ho3ReO8 | 9.423254 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.983
_cell_length_b 7.158
_cell_length_c 14.300
_cell_angle_alpha 68.619
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3ReO8
_chemical_formula_sum 'Ho12 Re4 O32'
_cell_volume 570.234
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.200 0.339 0.945 1.0
Ho Ho1 1 0.742 0.594 0.798 1.0
Ho Ho2 1 0.690 0.108 0.833 1.0
Ho Ho3 1 0.190 0.892 0.667 1.0
Ho Ho4 1 0.242 0.406 0.702 1.0
Ho Ho5 1 0.700 0.661 0.555 1.0
Ho Ho6 1 0.300 0.339 0.445 1.0
Ho Ho7 1 0.758 0.594 0.298 1.0
Ho Ho8 1 0.810 0.108 0.333 1.0
Ho Ho9 1 0.310 0.892 0.167 1.0
Ho Ho10 1 0.258 0.406 0.202 1.0
Ho Ho11 1 0.800 0.661 0.055 1.0
Re Re12 1 0.246 0.821 0.910 1.0
Re Re13 1 0.746 0.179 0.590 1.0
Re Re14 1 0.254 0.821 0.410 1.0
Re Re15 1 0.754 0.179 0.090 1.0
O O16 1 0.303 0.978 0.982 1.0
O O17 1 0.945 0.880 0.911 1.0
O O18 1 0.806 0.418 0.979 1.0
O O19 1 0.547 0.748 0.904 1.0
O O20 1 0.147 0.665 0.829 1.0
O O21 1 0.472 0.352 0.843 1.0
O O22 1 0.972 0.311 0.827 1.0
O O23 1 0.797 0.965 0.715 1.0
O O24 1 0.297 0.035 0.785 1.0
O O25 1 0.472 0.689 0.673 1.0
O O26 1 0.972 0.648 0.657 1.0
O O27 1 0.647 0.335 0.671 1.0
O O28 1 0.197 0.978 0.482 1.0
O O29 1 0.047 0.252 0.596 1.0
O O30 1 0.306 0.582 0.521 1.0
O O31 1 0.445 0.120 0.589 1.0
O O32 1 0.555 0.880 0.411 1.0
O O33 1 0.694 0.418 0.479 1.0
O O34 1 0.953 0.748 0.404 1.0
O O35 1 0.803 0.022 0.518 1.0
O O36 1 0.353 0.665 0.329 1.0
O O37 1 0.028 0.352 0.343 1.0
O O38 1 0.528 0.311 0.327 1.0
O O39 1 0.703 0.965 0.215 1.0
O O40 1 0.203 0.035 0.285 1.0
O O41 1 0.028 0.689 0.173 1.0
O O42 1 0.528 0.648 0.157 1.0
O O43 1 0.853 0.335 0.171 1.0
O O44 1 0.453 0.252 0.096 1.0
O O45 1 0.194 0.582 0.021 1.0
O O46 1 0.055 0.120 0.089 1.0
O O47 1 0.697 0.022 0.018 1.0
[/CIF]
| false |
Re2(PCl8)3 | 2.514496 | P4_2/mbc | 135 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.983
_cell_length_b 15.983
_cell_length_c 13.610
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2(PCl8)3
_chemical_formula_sum 'Re8 P12 Cl96'
_cell_volume 3476.822
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.374 0.248 0.000 1.0
Re Re1 1 0.248 0.626 0.500 1.0
Re Re2 1 0.752 0.374 0.500 1.0
Re Re3 1 0.626 0.752 0.000 1.0
Re Re4 1 0.126 0.748 0.000 1.0
Re Re5 1 0.874 0.252 0.000 1.0
Re Re6 1 0.748 0.874 0.500 1.0
Re Re7 1 0.252 0.126 0.500 1.0
P P8 1 0.377 0.877 0.750 1.0
P P9 1 0.877 0.623 0.250 1.0
P P10 1 0.123 0.377 0.250 1.0
P P11 1 0.623 0.123 0.750 1.0
P P12 1 0.623 0.123 0.250 1.0
P P13 1 0.123 0.377 0.750 1.0
P P14 1 0.877 0.623 0.750 1.0
P P15 1 0.377 0.877 0.250 1.0
P P16 1 0.500 0.500 0.250 1.0
P P17 1 0.500 0.500 0.750 1.0
P P18 1 0.000 0.000 0.750 1.0
P P19 1 0.000 0.000 0.250 1.0
Cl Cl20 1 0.452 0.122 0.000 1.0
Cl Cl21 1 0.122 0.548 0.500 1.0
Cl Cl22 1 0.878 0.452 0.500 1.0
Cl Cl23 1 0.548 0.878 0.000 1.0
Cl Cl24 1 0.048 0.622 0.000 1.0
Cl Cl25 1 0.952 0.378 0.000 1.0
Cl Cl26 1 0.622 0.952 0.500 1.0
Cl Cl27 1 0.378 0.048 0.500 1.0
Cl Cl28 1 0.499 0.328 0.000 1.0
Cl Cl29 1 0.328 0.501 0.500 1.0
Cl Cl30 1 0.672 0.499 0.500 1.0
Cl Cl31 1 0.501 0.672 0.000 1.0
Cl Cl32 1 0.001 0.828 0.000 1.0
Cl Cl33 1 0.999 0.172 0.000 1.0
Cl Cl34 1 0.828 0.999 0.500 1.0
Cl Cl35 1 0.172 0.001 0.500 1.0
Cl Cl36 1 0.294 0.374 0.000 1.0
Cl Cl37 1 0.374 0.706 0.500 1.0
Cl Cl38 1 0.626 0.294 0.500 1.0
Cl Cl39 1 0.706 0.626 0.000 1.0
Cl Cl40 1 0.206 0.874 0.000 1.0
Cl Cl41 1 0.794 0.126 0.000 1.0
Cl Cl42 1 0.874 0.794 0.500 1.0
Cl Cl43 1 0.126 0.206 0.500 1.0
Cl Cl44 1 0.377 0.251 0.171 1.0
Cl Cl45 1 0.251 0.623 0.671 1.0
Cl Cl46 1 0.749 0.377 0.671 1.0
Cl Cl47 1 0.623 0.749 0.171 1.0
Cl Cl48 1 0.123 0.751 0.829 1.0
Cl Cl49 1 0.877 0.249 0.829 1.0
Cl Cl50 1 0.751 0.877 0.329 1.0
Cl Cl51 1 0.249 0.123 0.329 1.0
Cl Cl52 1 0.623 0.749 0.829 1.0
Cl Cl53 1 0.749 0.377 0.329 1.0
Cl Cl54 1 0.251 0.623 0.329 1.0
Cl Cl55 1 0.377 0.251 0.829 1.0
Cl Cl56 1 0.877 0.249 0.171 1.0
Cl Cl57 1 0.123 0.751 0.171 1.0
Cl Cl58 1 0.249 0.123 0.671 1.0
Cl Cl59 1 0.751 0.877 0.671 1.0
Cl Cl60 1 0.251 0.168 0.000 1.0
Cl Cl61 1 0.168 0.749 0.500 1.0
Cl Cl62 1 0.832 0.251 0.500 1.0
Cl Cl63 1 0.749 0.832 0.000 1.0
Cl Cl64 1 0.249 0.668 0.000 1.0
Cl Cl65 1 0.751 0.332 0.000 1.0
Cl Cl66 1 0.668 0.751 0.500 1.0
Cl Cl67 1 0.332 0.249 0.500 1.0
Cl Cl68 1 0.279 0.876 0.664 1.0
Cl Cl69 1 0.876 0.721 0.164 1.0
Cl Cl70 1 0.124 0.279 0.164 1.0
Cl Cl71 1 0.721 0.124 0.664 1.0
Cl Cl72 1 0.221 0.376 0.336 1.0
Cl Cl73 1 0.779 0.624 0.336 1.0
Cl Cl74 1 0.376 0.779 0.836 1.0
Cl Cl75 1 0.624 0.221 0.836 1.0
Cl Cl76 1 0.721 0.124 0.336 1.0
Cl Cl77 1 0.124 0.279 0.836 1.0
Cl Cl78 1 0.876 0.721 0.836 1.0
Cl Cl79 1 0.279 0.876 0.336 1.0
Cl Cl80 1 0.779 0.624 0.664 1.0
Cl Cl81 1 0.221 0.376 0.664 1.0
Cl Cl82 1 0.624 0.221 0.164 1.0
Cl Cl83 1 0.376 0.779 0.164 1.0
Cl Cl84 1 0.377 0.978 0.832 1.0
Cl Cl85 1 0.978 0.623 0.332 1.0
Cl Cl86 1 0.022 0.377 0.332 1.0
Cl Cl87 1 0.623 0.022 0.832 1.0
Cl Cl88 1 0.123 0.478 0.168 1.0
Cl Cl89 1 0.877 0.522 0.168 1.0
Cl Cl90 1 0.478 0.877 0.668 1.0
Cl Cl91 1 0.522 0.123 0.668 1.0
Cl Cl92 1 0.623 0.022 0.168 1.0
Cl Cl93 1 0.022 0.377 0.668 1.0
Cl Cl94 1 0.978 0.623 0.668 1.0
Cl Cl95 1 0.377 0.978 0.168 1.0
Cl Cl96 1 0.877 0.522 0.832 1.0
Cl Cl97 1 0.123 0.478 0.832 1.0
Cl Cl98 1 0.522 0.123 0.332 1.0
Cl Cl99 1 0.478 0.877 0.332 1.0
Cl Cl100 1 0.599 0.513 0.166 1.0
Cl Cl101 1 0.513 0.401 0.666 1.0
Cl Cl102 1 0.487 0.599 0.666 1.0
Cl Cl103 1 0.401 0.487 0.166 1.0
Cl Cl104 1 0.901 0.013 0.834 1.0
Cl Cl105 1 0.099 0.987 0.834 1.0
Cl Cl106 1 0.013 0.099 0.334 1.0
Cl Cl107 1 0.987 0.901 0.334 1.0
Cl Cl108 1 0.401 0.487 0.834 1.0
Cl Cl109 1 0.487 0.599 0.334 1.0
Cl Cl110 1 0.513 0.401 0.334 1.0
Cl Cl111 1 0.599 0.513 0.834 1.0
Cl Cl112 1 0.099 0.987 0.166 1.0
Cl Cl113 1 0.901 0.013 0.166 1.0
Cl Cl114 1 0.987 0.901 0.666 1.0
Cl Cl115 1 0.013 0.099 0.666 1.0
[/CIF]
| true |
PrAlCu | 5.264837 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.220
_cell_length_b 7.220
_cell_length_c 4.850
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlCu
_chemical_formula_sum 'Pr3 Al3 Cu3'
_cell_volume 218.985
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.333 0.667 0.500 1.0
Pr Pr1 1 0.667 0.333 0.500 1.0
Pr Pr2 1 0.000 0.000 0.000 1.0
Al Al3 1 0.218 0.000 0.500 1.0
Al Al4 1 0.000 0.218 0.500 1.0
Al Al5 1 0.782 0.782 0.500 1.0
Cu Cu6 1 0.567 0.000 0.000 1.0
Cu Cu7 1 0.000 0.567 0.000 1.0
Cu Cu8 1 0.433 0.433 0.000 1.0
[/CIF]
| false |
Na4Al2Zn2SiS5O24 | 2.958058 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.711
_cell_length_b 8.681
_cell_length_c 21.873
_cell_angle_alpha 90.106
_cell_angle_beta 89.735
_cell_angle_gamma 120.159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Al2Zn2SiS5O24
_chemical_formula_sum 'Na12 Al6 Zn6 Si3 S15 O72'
_cell_volume 1430.017
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.996 0.629 0.243 1.0
Na Na1 1 0.997 0.361 0.757 1.0
Na Na2 1 0.373 0.994 0.750 1.0
Na Na3 1 0.659 0.976 0.590 1.0
Na Na4 1 0.679 0.683 0.079 1.0
Na Na5 1 0.337 0.039 0.421 1.0
Na Na6 1 0.016 0.003 0.503 1.0
Na Na7 1 0.014 0.996 0.003 1.0
Na Na8 1 0.666 0.334 0.841 1.0
Na Na9 1 0.666 0.334 0.331 1.0
Na Na10 1 0.318 0.663 0.162 1.0
Na Na11 1 0.345 0.671 0.667 1.0
Al Al12 1 0.987 0.001 0.854 1.0
Al Al13 1 0.999 0.995 0.648 1.0
Al Al14 1 0.004 0.001 0.149 1.0
Al Al15 1 0.659 0.316 0.682 1.0
Al Al16 1 0.322 0.667 0.016 1.0
Al Al17 1 0.327 0.671 0.520 1.0
Zn Zn18 1 0.996 0.002 0.352 1.0
Zn Zn19 1 0.677 0.336 0.172 1.0
Zn Zn20 1 0.681 0.347 0.991 1.0
Zn Zn21 1 0.650 0.325 0.490 1.0
Zn Zn22 1 0.337 0.664 0.313 1.0
Zn Zn23 1 0.360 0.684 0.816 1.0
Si Si24 1 0.717 0.004 0.747 1.0
Si Si25 1 0.356 0.029 0.583 1.0
Si Si26 1 0.979 0.644 0.085 1.0
S S27 1 0.297 0.009 0.251 1.0
S S28 1 0.705 0.710 0.249 1.0
S S29 1 0.997 0.285 0.249 1.0
S S30 1 0.289 0.281 0.749 1.0
S S31 1 0.983 0.709 0.750 1.0
S S32 1 0.968 0.339 0.584 1.0
S S33 1 0.667 0.622 0.585 1.0
S S34 1 0.665 0.029 0.082 1.0
S S35 1 0.359 0.331 0.082 1.0
S S36 1 0.631 0.671 0.917 1.0
S S37 1 0.048 0.372 0.914 1.0
S S38 1 0.326 0.964 0.915 1.0
S S39 1 0.627 0.954 0.419 1.0
S S40 1 0.334 0.384 0.419 1.0
S S41 1 0.038 0.659 0.417 1.0
O O42 1 0.226 0.026 0.311 1.0
O O43 1 0.813 0.790 0.305 1.0
O O44 1 0.988 0.195 0.307 1.0
O O45 1 0.214 0.168 0.805 1.0
O O46 1 0.968 0.794 0.807 1.0
O O47 1 0.848 0.042 0.806 1.0
O O48 1 0.813 0.987 0.686 1.0
O O49 1 0.178 0.193 0.695 1.0
O O50 1 0.021 0.826 0.696 1.0
O O51 1 0.802 0.817 0.193 1.0
O O52 1 0.007 0.185 0.195 1.0
O O53 1 0.173 0.989 0.200 1.0
O O54 1 0.888 0.372 0.640 1.0
O O55 1 0.501 0.128 0.639 1.0
O O56 1 0.647 0.508 0.638 1.0
O O57 1 0.904 0.527 0.148 1.0
O O58 1 0.617 0.094 0.137 1.0
O O59 1 0.474 0.373 0.136 1.0
O O60 1 0.427 0.282 0.029 1.0
O O61 1 0.832 0.562 0.031 1.0
O O62 1 0.697 0.137 0.028 1.0
O O63 1 0.427 0.137 0.519 1.0
O O64 1 0.705 0.558 0.528 1.0
O O65 1 0.854 0.302 0.531 1.0
O O66 1 0.539 0.691 0.972 1.0
O O67 1 0.163 0.469 0.966 1.0
O O68 1 0.305 0.843 0.966 1.0
O O69 1 0.534 0.850 0.476 1.0
O O70 1 0.324 0.482 0.474 1.0
O O71 1 0.159 0.681 0.469 1.0
O O72 1 0.113 0.643 0.358 1.0
O O73 1 0.517 0.872 0.364 1.0
O O74 1 0.344 0.475 0.362 1.0
O O75 1 0.125 0.471 0.856 1.0
O O76 1 0.349 0.893 0.855 1.0
O O77 1 0.531 0.648 0.861 1.0
O O78 1 0.032 0.829 0.418 1.0
O O79 1 0.801 0.964 0.417 1.0
O O80 1 0.173 0.202 0.421 1.0
O O81 1 0.041 0.194 0.911 1.0
O O82 1 0.157 0.972 0.911 1.0
O O83 1 0.810 0.840 0.913 1.0
O O84 1 0.986 0.178 0.592 1.0
O O85 1 0.161 0.004 0.596 1.0
O O86 1 0.818 0.808 0.593 1.0
O O87 1 0.998 0.842 0.096 1.0
O O88 1 0.826 0.012 0.093 1.0
O O89 1 0.175 0.186 0.095 1.0
O O90 1 0.698 0.188 0.742 1.0
O O91 1 0.470 0.306 0.741 1.0
O O92 1 0.819 0.533 0.743 1.0
O O93 1 0.682 0.529 0.245 1.0
O O94 1 0.837 0.303 0.246 1.0
O O95 1 0.474 0.164 0.242 1.0
O O96 1 0.654 0.515 0.922 1.0
O O97 1 0.867 0.342 0.921 1.0
O O98 1 0.480 0.143 0.924 1.0
O O99 1 0.650 0.136 0.423 1.0
O O100 1 0.495 0.365 0.421 1.0
O O101 1 0.861 0.503 0.425 1.0
O O102 1 0.352 0.498 0.070 1.0
O O103 1 0.170 0.662 0.070 1.0
O O104 1 0.517 0.840 0.072 1.0
O O105 1 0.352 0.835 0.576 1.0
O O106 1 0.503 0.636 0.581 1.0
O O107 1 0.147 0.496 0.577 1.0
O O108 1 0.301 0.838 0.250 1.0
O O109 1 0.533 0.703 0.250 1.0
O O110 1 0.158 0.467 0.247 1.0
O O111 1 0.300 0.456 0.754 1.0
O O112 1 0.137 0.678 0.753 1.0
O O113 1 0.515 0.834 0.750 1.0
[/CIF]
| true |
MgV4(O2F)4 | 3.44483 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.031
_cell_length_b 9.332
_cell_length_c 5.201
_cell_angle_alpha 102.722
_cell_angle_beta 116.764
_cell_angle_gamma 73.987
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4(O2F)4
_chemical_formula_sum 'Mg1 V4 O8 F4'
_cell_volume 208.269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.355 0.945 0.631 1.0
V V1 1 0.008 0.004 0.996 1.0
V V2 1 0.687 0.739 0.170 1.0
V V3 1 0.520 0.503 0.504 1.0
V V4 1 0.321 0.275 0.813 1.0
O O5 1 0.378 0.865 0.242 1.0
O O6 1 0.489 0.367 0.141 1.0
O O7 1 0.748 0.863 0.994 1.0
O O8 1 0.303 0.378 0.567 1.0
O O9 1 0.704 0.620 0.462 1.0
O O10 1 0.199 0.111 0.938 1.0
O O11 1 0.519 0.623 0.879 1.0
O O12 1 0.600 0.115 0.774 1.0
F F13 1 0.110 0.625 0.281 1.0
F F14 1 0.024 0.101 0.369 1.0
F F15 1 0.016 0.870 0.629 1.0
F F16 1 0.892 0.364 0.734 1.0
[/CIF]
| false |
Al2NiO4 | 4.298874 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.757
_cell_length_b 5.760
_cell_length_c 5.772
_cell_angle_alpha 60.493
_cell_angle_beta 60.298
_cell_angle_gamma 60.327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2NiO4
_chemical_formula_sum 'Al4 Ni2 O8'
_cell_volume 136.473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.500 0.000 0.999 1.0
Al Al1 1 0.500 1.000 0.500 1.0
Al Al2 1 0.499 0.501 0.500 1.0
Al Al3 1 0.000 1.000 0.500 1.0
Ni Ni4 1 0.124 0.621 0.126 1.0
Ni Ni5 1 0.873 0.375 0.881 1.0
O O6 1 0.265 0.764 0.261 1.0
O O7 1 0.737 0.239 0.734 1.0
O O8 1 0.264 0.766 0.708 1.0
O O9 1 0.735 0.234 0.298 1.0
O O10 1 0.268 0.204 0.264 1.0
O O11 1 0.706 0.767 0.262 1.0
O O12 1 0.291 0.238 0.734 1.0
O O13 1 0.737 0.793 0.733 1.0
[/CIF]
| false |
Na2Ga4Si3Sn4(S3O16)3 | 3.279399 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.323
_cell_length_b 8.685
_cell_length_c 22.650
_cell_angle_alpha 89.643
_cell_angle_beta 90.032
_cell_angle_gamma 120.119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ga4Si3Sn4(S3O16)3
_chemical_formula_sum 'Na6 Ga12 Si9 Sn12 S27 O144'
_cell_volume 2947.781
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.996 0.005 0.500 1.0
Na Na1 1 0.497 0.989 0.004 1.0
Na Na2 1 0.330 0.325 0.840 1.0
Na Na3 1 0.828 0.331 0.834 1.0
Na Na4 1 0.331 0.328 0.332 1.0
Na Na5 1 0.822 0.324 0.336 1.0
Ga Ga6 1 0.003 1.000 0.348 1.0
Ga Ga7 1 0.505 0.008 0.850 1.0
Ga Ga8 1 0.996 0.009 0.644 1.0
Ga Ga9 1 0.502 0.969 0.149 1.0
Ga Ga10 1 0.331 0.329 0.983 1.0
Ga Ga11 1 0.836 0.341 0.987 1.0
Ga Ga12 1 0.339 0.333 0.481 1.0
Ga Ga13 1 0.831 0.328 0.479 1.0
Ga Ga14 1 0.166 0.674 0.309 1.0
Ga Ga15 1 0.667 0.661 0.312 1.0
Ga Ga16 1 0.170 0.687 0.819 1.0
Ga Ga17 1 0.664 0.653 0.810 1.0
Si Si18 1 0.147 0.001 0.254 1.0
Si Si19 1 0.647 0.988 0.250 1.0
Si Si20 1 0.647 0.294 0.753 1.0
Si Si21 1 0.478 0.334 0.581 1.0
Si Si22 1 0.973 0.327 0.581 1.0
Si Si23 1 0.472 0.621 0.080 1.0
Si Si24 1 0.975 0.620 0.082 1.0
Si Si25 1 0.175 0.971 0.916 1.0
Si Si26 1 0.673 0.383 0.414 1.0
Sn Sn27 1 0.511 0.017 0.354 1.0
Sn Sn28 1 0.004 0.998 0.856 1.0
Sn Sn29 1 0.505 0.020 0.645 1.0
Sn Sn30 1 0.004 0.988 0.146 1.0
Sn Sn31 1 0.336 0.335 0.684 1.0
Sn Sn32 1 0.832 0.333 0.684 1.0
Sn Sn33 1 0.334 0.331 0.186 1.0
Sn Sn34 1 0.833 0.332 0.187 1.0
Sn Sn35 1 0.162 0.674 0.022 1.0
Sn Sn36 1 0.661 0.664 0.022 1.0
Sn Sn37 1 0.162 0.660 0.520 1.0
Sn Sn38 1 0.663 0.653 0.519 1.0
S S39 1 0.354 0.713 0.252 1.0
S S40 1 0.854 0.713 0.252 1.0
S S41 1 0.002 0.290 0.252 1.0
S S42 1 0.501 0.287 0.248 1.0
S S43 1 0.147 0.299 0.749 1.0
S S44 1 0.003 0.714 0.748 1.0
S S45 1 0.500 0.711 0.752 1.0
S S46 1 0.351 0.992 0.752 1.0
S S47 1 0.855 0.995 0.752 1.0
S S48 1 0.186 0.044 0.582 1.0
S S49 1 0.688 0.038 0.581 1.0
S S50 1 0.334 0.625 0.582 1.0
S S51 1 0.836 0.632 0.583 1.0
S S52 1 0.338 0.043 0.083 1.0
S S53 1 0.835 0.043 0.082 1.0
S S54 1 0.188 0.336 0.081 1.0
S S55 1 0.686 0.328 0.081 1.0
S S56 1 0.315 0.672 0.914 1.0
S S57 1 0.808 0.661 0.917 1.0
S S58 1 0.019 0.376 0.914 1.0
S S59 1 0.521 0.372 0.914 1.0
S S60 1 0.668 0.961 0.914 1.0
S S61 1 0.310 0.956 0.416 1.0
S S62 1 0.817 0.960 0.415 1.0
S S63 1 0.168 0.374 0.415 1.0
S S64 1 0.021 0.670 0.414 1.0
S S65 1 0.517 0.662 0.416 1.0
O O66 1 0.105 0.045 0.311 1.0
O O67 1 0.611 0.042 0.308 1.0
O O68 1 0.409 0.792 0.306 1.0
O O69 1 0.910 0.793 0.305 1.0
O O70 1 0.478 0.174 0.303 1.0
O O71 1 0.983 0.173 0.305 1.0
O O72 1 0.110 0.185 0.803 1.0
O O73 1 0.605 0.165 0.810 1.0
O O74 1 0.481 0.789 0.805 1.0
O O75 1 0.983 0.787 0.803 1.0
O O76 1 0.408 0.027 0.805 1.0
O O77 1 0.913 0.032 0.806 1.0
O O78 1 0.390 0.965 0.698 1.0
O O79 1 0.895 0.965 0.699 1.0
O O80 1 0.092 0.214 0.696 1.0
O O81 1 0.590 0.213 0.693 1.0
O O82 1 0.016 0.827 0.696 1.0
O O83 1 0.511 0.811 0.697 1.0
O O84 1 0.391 0.822 0.198 1.0
O O85 1 0.892 0.821 0.197 1.0
O O86 1 0.014 0.212 0.197 1.0
O O87 1 0.510 0.201 0.195 1.0
O O88 1 0.091 0.968 0.193 1.0
O O89 1 0.589 0.966 0.191 1.0
O O90 1 0.441 0.375 0.643 1.0
O O91 1 0.937 0.367 0.643 1.0
O O92 1 0.239 0.117 0.638 1.0
O O93 1 0.739 0.109 0.637 1.0
O O94 1 0.311 0.512 0.637 1.0
O O95 1 0.816 0.522 0.638 1.0
O O96 1 0.435 0.504 0.141 1.0
O O97 1 0.934 0.498 0.142 1.0
O O98 1 0.315 0.113 0.136 1.0
O O99 1 0.813 0.113 0.135 1.0
O O100 1 0.240 0.366 0.136 1.0
O O101 1 0.740 0.362 0.134 1.0
O O102 1 0.226 0.297 0.029 1.0
O O103 1 0.725 0.292 0.027 1.0
O O104 1 0.413 0.527 0.022 1.0
O O105 1 0.916 0.536 0.023 1.0
O O106 1 0.350 0.150 0.029 1.0
O O107 1 0.847 0.149 0.027 1.0
O O108 1 0.225 0.160 0.530 1.0
O O109 1 0.727 0.156 0.530 1.0
O O110 1 0.346 0.541 0.530 1.0
O O111 1 0.851 0.550 0.531 1.0
O O112 1 0.413 0.296 0.525 1.0
O O113 1 0.912 0.299 0.524 1.0
O O114 1 0.276 0.701 0.968 1.0
O O115 1 0.770 0.693 0.971 1.0
O O116 1 0.074 0.447 0.968 1.0
O O117 1 0.578 0.445 0.968 1.0
O O118 1 0.151 0.843 0.973 1.0
O O119 1 0.653 0.853 0.969 1.0
O O120 1 0.272 0.848 0.472 1.0
O O121 1 0.779 0.856 0.471 1.0
O O122 1 0.153 0.451 0.471 1.0
O O123 1 0.653 0.458 0.475 1.0
O O124 1 0.077 0.712 0.470 1.0
O O125 1 0.571 0.700 0.470 1.0
O O126 1 0.065 0.639 0.364 1.0
O O127 1 0.557 0.630 0.364 1.0
O O128 1 0.252 0.869 0.365 1.0
O O129 1 0.760 0.878 0.363 1.0
O O130 1 0.183 0.488 0.363 1.0
O O131 1 0.687 0.507 0.357 1.0
O O132 1 0.061 0.486 0.861 1.0
O O133 1 0.564 0.490 0.863 1.0
O O134 1 0.190 0.887 0.856 1.0
O O135 1 0.682 0.877 0.862 1.0
O O136 1 0.257 0.639 0.861 1.0
O O137 1 0.754 0.638 0.864 1.0
O O138 1 0.011 0.829 0.409 1.0
O O139 1 0.502 0.815 0.410 1.0
O O140 1 0.398 0.973 0.410 1.0
O O141 1 0.907 0.977 0.409 1.0
O O142 1 0.086 0.197 0.411 1.0
O O143 1 0.581 0.190 0.413 1.0
O O144 1 0.007 0.195 0.908 1.0
O O145 1 0.511 0.192 0.909 1.0
O O146 1 0.084 0.984 0.910 1.0
O O147 1 0.585 0.972 0.910 1.0
O O148 1 0.405 0.837 0.906 1.0
O O149 1 0.898 0.824 0.910 1.0
O O150 1 0.480 0.149 0.585 1.0
O O151 1 0.986 0.153 0.589 1.0
O O152 1 0.096 0.019 0.590 1.0
O O153 1 0.596 0.009 0.588 1.0
O O154 1 0.416 0.796 0.592 1.0
O O155 1 0.920 0.805 0.591 1.0
O O156 1 0.481 0.817 0.085 1.0
O O157 1 0.981 0.812 0.086 1.0
O O158 1 0.420 0.035 0.092 1.0
O O159 1 0.917 0.036 0.090 1.0
O O160 1 0.096 0.183 0.088 1.0
O O161 1 0.595 0.176 0.087 1.0
O O162 1 0.341 0.154 0.747 1.0
O O163 1 0.848 0.159 0.747 1.0
O O164 1 0.238 0.315 0.743 1.0
O O165 1 0.747 0.311 0.747 1.0
O O166 1 0.417 0.528 0.748 1.0
O O167 1 0.922 0.535 0.745 1.0
O O168 1 0.347 0.535 0.247 1.0
O O169 1 0.848 0.536 0.247 1.0
O O170 1 0.420 0.310 0.246 1.0
O O171 1 0.922 0.311 0.248 1.0
O O172 1 0.246 0.184 0.247 1.0
O O173 1 0.747 0.173 0.245 1.0
O O174 1 0.324 0.514 0.919 1.0
O O175 1 0.816 0.499 0.922 1.0
O O176 1 0.434 0.359 0.921 1.0
O O177 1 0.929 0.357 0.921 1.0
O O178 1 0.262 0.167 0.925 1.0
O O179 1 0.749 0.140 0.922 1.0
O O180 1 0.316 0.132 0.422 1.0
O O181 1 0.826 0.139 0.421 1.0
O O182 1 0.249 0.357 0.423 1.0
O O183 1 0.761 0.361 0.424 1.0
O O184 1 0.426 0.498 0.422 1.0
O O185 1 0.934 0.508 0.422 1.0
O O186 1 0.184 0.501 0.073 1.0
O O187 1 0.684 0.497 0.073 1.0
O O188 1 0.071 0.629 0.080 1.0
O O189 1 0.572 0.644 0.076 1.0
O O190 1 0.260 0.860 0.077 1.0
O O191 1 0.757 0.861 0.074 1.0
O O192 1 0.182 0.870 0.575 1.0
O O193 1 0.683 0.866 0.573 1.0
O O194 1 0.257 0.652 0.575 1.0
O O195 1 0.761 0.662 0.577 1.0
O O196 1 0.074 0.503 0.576 1.0
O O197 1 0.574 0.515 0.579 1.0
O O198 1 0.157 0.828 0.261 1.0
O O199 1 0.657 0.817 0.263 1.0
O O200 1 0.264 0.687 0.261 1.0
O O201 1 0.766 0.692 0.257 1.0
O O202 1 0.084 0.463 0.260 1.0
O O203 1 0.581 0.462 0.256 1.0
O O204 1 0.156 0.474 0.759 1.0
O O205 1 0.658 0.488 0.761 1.0
O O206 1 0.082 0.696 0.757 1.0
O O207 1 0.580 0.696 0.760 1.0
O O208 1 0.263 0.830 0.758 1.0
O O209 1 0.767 0.840 0.761 1.0
[/CIF]
| true |
PuAlNi | 11.075676 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.466
_cell_length_b 6.466
_cell_length_c 4.095
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuAlNi
_chemical_formula_sum 'Pu3 Al3 Ni3'
_cell_volume 148.281
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.427 0.000 0.500 1.0
Pu Pu1 1 0.000 0.427 0.500 1.0
Pu Pu2 1 0.573 0.573 0.500 1.0
Al Al3 1 0.760 0.000 0.000 1.0
Al Al4 1 0.000 0.760 0.000 1.0
Al Al5 1 0.240 0.240 0.000 1.0
Ni Ni6 1 0.333 0.667 0.000 1.0
Ni Ni7 1 0.667 0.333 0.000 1.0
Ni Ni8 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
Nd(Mg4Al3)4 | 1.219628 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.397
_cell_length_b 12.397
_cell_length_c 8.766
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Mg4Al3)4
_chemical_formula_sum 'Nd1 Mg16 Al12'
_cell_volume 1166.681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.629 0.629 0.371 1.0
Mg Mg1 1 0.004 0.004 0.653 1.0
Mg Mg2 1 0.387 0.387 0.281 1.0
Mg Mg3 1 0.004 0.004 0.996 1.0
Mg Mg4 1 0.685 0.685 0.717 1.0
Mg Mg5 1 0.312 0.606 0.001 1.0
Mg Mg6 1 0.999 0.312 0.394 1.0
Mg Mg7 1 0.387 0.719 0.613 1.0
Mg Mg8 1 0.004 0.347 0.996 1.0
Mg Mg9 1 0.606 0.999 0.688 1.0
Mg Mg10 1 0.283 0.685 0.315 1.0
Mg Mg11 1 0.685 0.283 0.315 1.0
Mg Mg12 1 0.999 0.606 0.688 1.0
Mg Mg13 1 0.347 0.004 0.996 1.0
Mg Mg14 1 0.719 0.387 0.613 1.0
Mg Mg15 1 0.312 0.999 0.394 1.0
Mg Mg16 1 0.606 0.312 0.001 1.0
Al Al17 1 0.370 0.370 0.813 1.0
Al Al18 1 0.189 0.189 0.175 1.0
Al Al19 1 0.636 0.815 0.998 1.0
Al Al20 1 0.187 0.370 0.630 1.0
Al Al21 1 0.815 0.002 0.364 1.0
Al Al22 1 0.825 0.189 0.811 1.0
Al Al23 1 0.636 0.002 0.185 1.0
Al Al24 1 0.002 0.636 0.185 1.0
Al Al25 1 0.189 0.825 0.811 1.0
Al Al26 1 0.002 0.815 0.364 1.0
Al Al27 1 0.370 0.187 0.630 1.0
Al Al28 1 0.815 0.636 0.998 1.0
[/CIF]
| false |
Ba2CdGa | 0.39598 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.934
_cell_length_b 13.934
_cell_length_c 13.934
_cell_angle_alpha 119.919
_cell_angle_beta 119.904
_cell_angle_gamma 90.154
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdGa
_chemical_formula_sum 'Ba2 Cd1 Ga1'
_cell_volume 1915.537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.230 0.230 1.0
Ba Ba1 1 0.000 0.770 0.770 1.0
Cd Cd2 1 0.000 0.500 0.500 1.0
Ga Ga3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
RbCuF3 | 5.074041 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.067
_cell_length_b 4.072
_cell_length_c 4.072
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb1 Cu1 F3'
_cell_volume 67.419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.500 0.500 0.500 1.0
Cu Cu1 1 0.000 0.000 0.000 1.0
F F2 1 0.500 0.000 0.000 1.0
F F3 1 0.000 0.000 0.500 1.0
F F4 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
ZnPH4NO4 | 2.671416 | P6_3 | 173 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.809
_cell_length_b 10.809
_cell_length_c 8.769
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPH4NO4
_chemical_formula_sum 'Zn8 P8 H32 N8 O32'
_cell_volume 887.234
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.148 0.822 0.452 1.0
Zn Zn1 1 0.333 0.667 0.075 1.0
Zn Zn2 1 0.178 0.326 0.452 1.0
Zn Zn3 1 0.674 0.852 0.452 1.0
Zn Zn4 1 0.326 0.148 0.952 1.0
Zn Zn5 1 0.822 0.674 0.952 1.0
Zn Zn6 1 0.667 0.333 0.575 1.0
Zn Zn7 1 0.852 0.178 0.952 1.0
P P8 1 0.146 0.819 0.072 1.0
P P9 1 0.333 0.667 0.467 1.0
P P10 1 0.181 0.327 0.072 1.0
P P11 1 0.673 0.854 0.072 1.0
P P12 1 0.327 0.146 0.572 1.0
P P13 1 0.819 0.673 0.572 1.0
P P14 1 0.667 0.333 0.967 1.0
P P15 1 0.854 0.181 0.572 1.0
H H16 1 0.032 0.931 0.793 1.0
H H17 1 0.007 0.587 0.694 1.0
H H18 1 0.028 0.573 0.271 1.0
H H19 1 0.093 0.587 0.855 1.0
H H20 1 0.125 0.530 0.684 1.0
H H21 1 0.405 0.875 0.684 1.0
H H22 1 0.000 0.000 0.134 1.0
H H23 1 0.000 0.000 0.634 1.0
H H24 1 0.069 0.101 0.793 1.0
H H25 1 0.494 0.907 0.855 1.0
H H26 1 0.545 0.972 0.271 1.0
H H27 1 0.101 0.032 0.293 1.0
H H28 1 0.580 0.993 0.694 1.0
H H29 1 0.413 0.506 0.855 1.0
H H30 1 0.470 0.595 0.684 1.0
H H31 1 0.413 0.420 0.694 1.0
H H32 1 0.427 0.455 0.271 1.0
H H33 1 0.573 0.545 0.771 1.0
H H34 1 0.587 0.580 0.194 1.0
H H35 1 0.530 0.405 0.184 1.0
H H36 1 0.587 0.494 0.355 1.0
H H37 1 0.420 0.007 0.194 1.0
H H38 1 0.899 0.968 0.793 1.0
H H39 1 0.455 0.028 0.771 1.0
H H40 1 0.506 0.093 0.355 1.0
H H41 1 0.931 0.899 0.293 1.0
H H42 1 0.595 0.125 0.184 1.0
H H43 1 0.875 0.470 0.184 1.0
H H44 1 0.907 0.413 0.355 1.0
H H45 1 0.972 0.427 0.771 1.0
H H46 1 0.993 0.413 0.194 1.0
H H47 1 0.968 0.069 0.293 1.0
N N48 1 0.048 0.532 0.754 1.0
N N49 1 0.000 0.000 0.251 1.0
N N50 1 0.000 0.000 0.751 1.0
N N51 1 0.484 0.952 0.754 1.0
N N52 1 0.468 0.516 0.754 1.0
N N53 1 0.532 0.484 0.254 1.0
N N54 1 0.516 0.048 0.254 1.0
N N55 1 0.952 0.468 0.254 1.0
O O56 1 0.026 0.818 0.973 1.0
O O57 1 0.092 0.772 0.237 1.0
O O58 1 0.276 0.974 0.073 1.0
O O59 1 0.189 0.714 0.002 1.0
O O60 1 0.026 0.303 0.073 1.0
O O61 1 0.288 0.773 0.531 1.0
O O62 1 0.227 0.515 0.531 1.0
O O63 1 0.333 0.667 0.294 1.0
O O64 1 0.286 0.476 0.002 1.0
O O65 1 0.228 0.320 0.237 1.0
O O66 1 0.182 0.208 0.973 1.0
O O67 1 0.524 0.811 0.002 1.0
O O68 1 0.485 0.712 0.531 1.0
O O69 1 0.303 0.276 0.573 1.0
O O70 1 0.208 0.026 0.473 1.0
O O71 1 0.680 0.908 0.237 1.0
O O72 1 0.320 0.092 0.737 1.0
O O73 1 0.792 0.974 0.973 1.0
O O74 1 0.697 0.724 0.073 1.0
O O75 1 0.515 0.288 0.031 1.0
O O76 1 0.476 0.189 0.502 1.0
O O77 1 0.818 0.792 0.473 1.0
O O78 1 0.772 0.680 0.737 1.0
O O79 1 0.714 0.524 0.502 1.0
O O80 1 0.667 0.333 0.794 1.0
O O81 1 0.773 0.485 0.031 1.0
O O82 1 0.712 0.227 0.031 1.0
O O83 1 0.974 0.697 0.573 1.0
O O84 1 0.811 0.286 0.502 1.0
O O85 1 0.724 0.026 0.573 1.0
O O86 1 0.908 0.228 0.737 1.0
O O87 1 0.974 0.182 0.473 1.0
[/CIF]
| true |
CaPbF6 | 3.728276 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.105
_cell_length_b 6.105
_cell_length_c 6.105
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbF6
_chemical_formula_sum 'Ca1 Pb1 F6'
_cell_volume 160.906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.500 0.500 0.500 1.0
Pb Pb1 1 0.000 0.000 0.000 1.0
F F2 1 0.240 0.760 0.760 1.0
F F3 1 0.240 0.760 0.240 1.0
F F4 1 0.760 0.240 0.240 1.0
F F5 1 0.760 0.760 0.240 1.0
F F6 1 0.240 0.240 0.760 1.0
F F7 1 0.760 0.240 0.760 1.0
[/CIF]
| false |
Ca2PdWO6 | 5.750731 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.754
_cell_length_b 5.754
_cell_length_c 5.754
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PdWO6
_chemical_formula_sum 'Ca2 Pd1 W1 O6'
_cell_volume 134.678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.250 0.250 0.250 1.0
Ca Ca1 1 0.750 0.750 0.750 1.0
Pd Pd2 1 0.500 0.500 0.500 1.0
W W3 1 0.000 0.000 0.000 1.0
O O4 1 0.763 0.237 0.763 1.0
O O5 1 0.237 0.237 0.763 1.0
O O6 1 0.763 0.763 0.237 1.0
O O7 1 0.763 0.237 0.237 1.0
O O8 1 0.237 0.763 0.237 1.0
O O9 1 0.237 0.763 0.763 1.0
[/CIF]
| false |
Li3Fe3(PO4)4 | 3.05821 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.676
_cell_length_b 8.022
_cell_length_c 10.058
_cell_angle_alpha 90.492
_cell_angle_beta 94.870
_cell_angle_gamma 89.703
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe3(PO4)4
_chemical_formula_sum 'Li6 Fe6 P8 O32'
_cell_volume 617.087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.112 0.358 0.795 1.0
Li Li1 1 0.906 0.634 0.208 1.0
Li Li2 1 0.593 0.134 0.542 1.0
Li Li3 1 0.406 0.864 0.455 1.0
Li Li4 1 0.392 0.859 0.955 1.0
Li Li5 1 0.094 0.362 0.296 1.0
Fe Fe6 1 0.899 0.641 0.703 1.0
Fe Fe7 1 0.604 0.144 0.053 1.0
Fe Fe8 1 0.491 0.508 0.002 1.0
Fe Fe9 1 0.479 0.491 0.498 1.0
Fe Fe10 1 0.019 0.990 0.252 1.0
Fe Fe11 1 0.012 0.015 0.746 1.0
P P12 1 0.204 0.198 0.021 1.0
P P13 1 0.301 0.696 0.731 1.0
P P14 1 0.298 0.686 0.233 1.0
P P15 1 0.698 0.305 0.765 1.0
P P16 1 0.697 0.313 0.273 1.0
P P17 1 0.796 0.805 0.988 1.0
P P18 1 0.199 0.188 0.514 1.0
P P19 1 0.806 0.816 0.477 1.0
O O20 1 0.242 0.871 0.774 1.0
O O21 1 0.875 0.799 0.848 1.0
O O22 1 0.848 0.430 0.281 1.0
O O23 1 0.902 0.807 0.349 1.0
O O24 1 0.947 0.857 0.600 1.0
O O25 1 0.945 0.858 0.091 1.0
O O26 1 0.063 0.143 0.909 1.0
O O27 1 0.052 0.129 0.405 1.0
O O28 1 0.110 0.201 0.647 1.0
O O29 1 0.141 0.576 0.721 1.0
O O30 1 0.117 0.189 0.153 1.0
O O31 1 0.146 0.568 0.221 1.0
O O32 1 0.391 0.692 0.100 1.0
O O33 1 0.263 0.375 0.979 1.0
O O34 1 0.250 0.366 0.471 1.0
O O35 1 0.247 0.868 0.273 1.0
O O36 1 0.726 0.633 0.026 1.0
O O37 1 0.385 0.691 0.597 1.0
O O38 1 0.440 0.639 0.843 1.0
O O39 1 0.364 0.079 0.027 1.0
O O40 1 0.851 0.431 0.780 1.0
O O41 1 0.447 0.633 0.342 1.0
O O42 1 0.553 0.362 0.660 1.0
O O43 1 0.616 0.305 0.905 1.0
O O44 1 0.555 0.350 0.149 1.0
O O45 1 0.646 0.936 0.974 1.0
O O46 1 0.601 0.305 0.400 1.0
O O47 1 0.652 0.930 0.467 1.0
O O48 1 0.764 0.132 0.727 1.0
O O49 1 0.758 0.635 0.528 1.0
O O50 1 0.750 0.132 0.219 1.0
O O51 1 0.353 0.070 0.528 1.0
[/CIF]
| false |
Ca2Sb | 3.531185 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.757
_cell_length_b 4.757
_cell_length_c 9.042
_cell_angle_alpha 105.250
_cell_angle_beta 105.250
_cell_angle_gamma 89.996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb
_chemical_formula_sum 'Ca4 Sb2'
_cell_volume 189.902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.670 0.670 0.341 1.0
Ca Ca1 1 0.995 0.495 0.990 1.0
Ca Ca2 1 0.319 0.319 0.639 1.0
Ca Ca3 1 0.495 0.995 0.990 1.0
Sb Sb4 1 0.859 0.859 0.719 1.0
Sb Sb5 1 0.130 0.130 0.260 1.0
[/CIF]
| false |
La2Nb2N2O5 | 6.069278 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.053
_cell_length_b 13.744
_cell_length_c 5.715
_cell_angle_alpha 91.180
_cell_angle_beta 89.989
_cell_angle_gamma 98.381
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Nb2N2O5
_chemical_formula_sum 'La8 Nb8 N8 O20'
_cell_volume 625.591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.568 0.339 0.134 1.0
La La1 1 0.910 0.765 0.215 1.0
La La2 1 0.122 0.253 0.275 1.0
La La3 1 0.381 0.773 0.339 1.0
La La4 1 0.616 0.287 0.674 1.0
La La5 1 0.881 0.752 0.729 1.0
La La6 1 0.093 0.265 0.780 1.0
La La7 1 0.432 0.830 0.862 1.0
Nb Nb8 1 0.312 0.263 0.058 1.0
Nb Nb9 1 0.109 0.740 0.017 1.0
Nb Nb10 1 0.673 0.794 0.415 1.0
Nb Nb11 1 0.882 0.265 0.471 1.0
Nb Nb12 1 0.118 0.766 0.535 1.0
Nb Nb13 1 0.326 0.284 0.588 1.0
Nb Nb14 1 0.875 0.264 0.963 1.0
Nb Nb15 1 0.676 0.786 0.928 1.0
N N16 1 0.190 0.456 0.030 1.0
N N17 1 0.773 0.455 0.873 1.0
N N18 1 0.986 0.539 0.961 1.0
N N19 1 0.569 0.558 0.873 1.0
N N20 1 0.109 0.821 0.771 1.0
N N21 1 0.304 0.193 0.823 1.0
N N22 1 0.822 0.941 0.975 1.0
N N23 1 0.590 0.046 0.916 1.0
O O24 1 0.409 0.541 0.092 1.0
O O25 1 0.696 0.688 0.183 1.0
O O26 1 0.890 0.321 0.229 1.0
O O27 1 0.430 0.053 0.136 1.0
O O28 1 0.026 0.040 0.051 1.0
O O29 1 0.230 0.973 0.126 1.0
O O30 1 0.614 0.079 0.375 1.0
O O31 1 0.821 0.944 0.431 1.0
O O32 1 0.086 0.674 0.278 1.0
O O33 1 0.304 0.352 0.337 1.0
O O34 1 0.561 0.587 0.409 1.0
O O35 1 0.981 0.524 0.536 1.0
O O36 1 0.775 0.454 0.499 1.0
O O37 1 0.228 0.963 0.497 1.0
O O38 1 0.019 0.030 0.461 1.0
O O39 1 0.437 0.081 0.587 1.0
O O40 1 0.695 0.847 0.663 1.0
O O41 1 0.912 0.174 0.722 1.0
O O42 1 0.178 0.445 0.565 1.0
O O43 1 0.387 0.582 0.618 1.0
[/CIF]
| false |
MgSc2Ga | 3.734141 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.872
_cell_length_b 4.872
_cell_length_c 4.872
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Ga
_chemical_formula_sum 'Mg1 Sc2 Ga1'
_cell_volume 81.796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.000 0.000 1.0
Sc Sc1 1 0.750 0.750 0.750 1.0
Sc Sc2 1 0.250 0.250 0.250 1.0
Ga Ga3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Co7SnN6 | 6.8062 | Pbcn | 60 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.795
_cell_length_b 5.870
_cell_length_c 10.444
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co7SnN6
_chemical_formula_sum 'Co28 Sn4 N24'
_cell_volume 600.453
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.997 0.714 0.990 1.0
Co Co1 1 0.503 0.786 0.490 1.0
Co Co2 1 0.497 0.786 0.010 1.0
Co Co3 1 0.003 0.714 0.510 1.0
Co Co4 1 0.003 0.286 0.010 1.0
Co Co5 1 0.497 0.214 0.510 1.0
Co Co6 1 0.503 0.214 0.990 1.0
Co Co7 1 0.997 0.286 0.490 1.0
Co Co8 1 0.247 0.746 0.644 1.0
Co Co9 1 0.253 0.754 0.144 1.0
Co Co10 1 0.747 0.754 0.356 1.0
Co Co11 1 0.753 0.746 0.856 1.0
Co Co12 1 0.753 0.254 0.356 1.0
Co Co13 1 0.747 0.246 0.856 1.0
Co Co14 1 0.253 0.246 0.644 1.0
Co Co15 1 0.247 0.254 0.144 1.0
Co Co16 1 0.209 0.508 0.923 1.0
Co Co17 1 0.291 0.992 0.423 1.0
Co Co18 1 0.709 0.992 0.077 1.0
Co Co19 1 0.791 0.508 0.577 1.0
Co Co20 1 0.791 0.492 0.077 1.0
Co Co21 1 0.709 0.008 0.577 1.0
Co Co22 1 0.291 0.008 0.923 1.0
Co Co23 1 0.209 0.492 0.423 1.0
Co Co24 1 0.000 0.452 0.750 1.0
Co Co25 1 0.500 0.048 0.250 1.0
Co Co26 1 0.000 0.548 0.250 1.0
Co Co27 1 0.500 0.952 0.750 1.0
Sn Sn28 1 0.000 0.907 0.750 1.0
Sn Sn29 1 0.500 0.593 0.250 1.0
Sn Sn30 1 0.000 0.093 0.250 1.0
Sn Sn31 1 0.500 0.407 0.750 1.0
N N32 1 0.205 0.503 0.751 1.0
N N33 1 0.295 0.997 0.251 1.0
N N34 1 0.705 0.997 0.249 1.0
N N35 1 0.795 0.503 0.749 1.0
N N36 1 0.795 0.497 0.249 1.0
N N37 1 0.705 0.003 0.749 1.0
N N38 1 0.295 0.003 0.751 1.0
N N39 1 0.205 0.497 0.251 1.0
N N40 1 0.176 0.783 0.482 1.0
N N41 1 0.324 0.717 0.982 1.0
N N42 1 0.676 0.717 0.518 1.0
N N43 1 0.824 0.783 0.018 1.0
N N44 1 0.824 0.217 0.518 1.0
N N45 1 0.676 0.283 0.018 1.0
N N46 1 0.324 0.283 0.482 1.0
N N47 1 0.176 0.217 0.982 1.0
N N48 1 0.437 0.715 0.643 1.0
N N49 1 0.063 0.785 0.143 1.0
N N50 1 0.937 0.785 0.357 1.0
N N51 1 0.563 0.715 0.857 1.0
N N52 1 0.563 0.285 0.357 1.0
N N53 1 0.937 0.215 0.857 1.0
N N54 1 0.063 0.215 0.643 1.0
N N55 1 0.437 0.285 0.143 1.0
[/CIF]
| true |
La4Cu3MoO12 | 6.63626 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.824
_cell_length_b 8.306
_cell_length_c 7.975
_cell_angle_alpha 92.712
_cell_angle_beta 90.620
_cell_angle_gamma 90.632
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu3MoO12
_chemical_formula_sum 'La8 Cu6 Mo2 O24'
_cell_volume 517.556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.741 0.790 0.716 1.0
La La1 1 0.259 0.210 0.284 1.0
La La2 1 0.763 0.254 0.202 1.0
La La3 1 0.237 0.746 0.798 1.0
La La4 1 0.751 0.253 0.716 1.0
La La5 1 0.249 0.747 0.284 1.0
La La6 1 0.744 0.804 0.230 1.0
La La7 1 0.256 0.196 0.770 1.0
Cu Cu8 1 0.500 0.000 0.500 1.0
Cu Cu9 1 0.000 0.000 0.500 1.0
Cu Cu10 1 0.500 0.000 0.000 1.0
Cu Cu11 1 0.000 0.000 0.000 1.0
Cu Cu12 1 0.500 0.500 0.500 1.0
Cu Cu13 1 0.000 0.500 0.000 1.0
Mo Mo14 1 0.000 0.500 0.500 1.0
Mo Mo15 1 0.500 0.500 0.000 1.0
O O16 1 0.737 0.535 0.077 1.0
O O17 1 0.263 0.465 0.923 1.0
O O18 1 0.544 0.735 0.449 1.0
O O19 1 0.049 0.284 0.571 1.0
O O20 1 0.456 0.265 0.551 1.0
O O21 1 0.951 0.716 0.429 1.0
O O22 1 0.746 0.966 0.970 1.0
O O23 1 0.254 0.034 0.030 1.0
O O24 1 0.556 0.561 0.775 1.0
O O25 1 0.048 0.428 0.271 1.0
O O26 1 0.444 0.439 0.225 1.0
O O27 1 0.952 0.572 0.729 1.0
O O28 1 0.462 0.956 0.758 1.0
O O29 1 0.966 0.041 0.256 1.0
O O30 1 0.538 0.044 0.242 1.0
O O31 1 0.034 0.959 0.744 1.0
O O32 1 0.762 0.427 0.469 1.0
O O33 1 0.238 0.573 0.531 1.0
O O34 1 0.755 0.017 0.534 1.0
O O35 1 0.245 0.983 0.466 1.0
O O36 1 0.450 0.724 0.058 1.0
O O37 1 0.946 0.271 0.954 1.0
O O38 1 0.550 0.276 0.942 1.0
O O39 1 0.054 0.729 0.046 1.0
[/CIF]
| false |
LiF | 2.20849 | P6_3mc | 186 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.061
_cell_length_b 3.061
_cell_length_c 4.807
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiF
_chemical_formula_sum 'Li2 F2'
_cell_volume 39.007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.667 0.333 0.881 1.0
Li Li1 1 0.333 0.667 0.381 1.0
F F2 1 0.667 0.333 0.494 1.0
F F3 1 0.333 0.667 0.994 1.0
[/CIF]
| false |
Zn2InAgTe4 | 5.556381 | I-42m | 121 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.379
_cell_length_b 6.379
_cell_length_c 7.785
_cell_angle_alpha 65.814
_cell_angle_beta 65.814
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2InAgTe4
_chemical_formula_sum 'Zn2 In1 Ag1 Te4'
_cell_volume 258.180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.250 0.750 0.500 1.0
Zn Zn1 1 0.750 0.250 0.500 1.0
In In2 1 0.500 0.500 0.000 1.0
Ag Ag3 1 0.000 0.000 0.000 1.0
Te Te4 1 0.380 0.886 0.734 1.0
Te Te5 1 0.620 0.620 0.266 1.0
Te Te6 1 0.886 0.380 0.734 1.0
Te Te7 1 0.114 0.114 0.266 1.0
[/CIF]
| false |
Li4Ti2Mn5O12 | 4.10463 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.073
_cell_length_b 5.294
_cell_length_c 10.065
_cell_angle_alpha 81.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti2Mn5O12
_chemical_formula_sum 'Li8 Ti4 Mn10 O24'
_cell_volume 477.519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.907 0.007 0.742 1.0
Li Li1 1 0.911 0.492 0.259 1.0
Li Li2 1 0.585 0.753 0.502 1.0
Li Li3 1 0.590 0.502 0.259 1.0
Li Li4 1 0.407 0.993 0.258 1.0
Li Li5 1 0.411 0.508 0.741 1.0
Li Li6 1 0.085 0.247 0.498 1.0
Li Li7 1 0.090 0.498 0.741 1.0
Ti Ti8 1 0.757 0.241 0.505 1.0
Ti Ti9 1 0.753 0.758 0.993 1.0
Ti Ti10 1 0.253 0.242 0.007 1.0
Ti Ti11 1 0.257 0.759 0.495 1.0
Mn Mn12 1 0.922 0.250 0.005 1.0
Mn Mn13 1 0.926 0.751 0.495 1.0
Mn Mn14 1 0.747 0.990 0.257 1.0
Mn Mn15 1 0.580 0.246 0.998 1.0
Mn Mn16 1 0.738 0.518 0.740 1.0
Mn Mn17 1 0.426 0.249 0.505 1.0
Mn Mn18 1 0.422 0.750 0.995 1.0
Mn Mn19 1 0.247 0.010 0.743 1.0
Mn Mn20 1 0.238 0.482 0.260 1.0
Mn Mn21 1 0.080 0.754 0.002 1.0
O O22 1 0.895 0.143 0.381 1.0
O O23 1 0.897 0.854 0.117 1.0
O O24 1 0.769 0.887 0.605 1.0
O O25 1 0.760 0.103 0.893 1.0
O O26 1 0.900 0.635 0.878 1.0
O O27 1 0.898 0.364 0.625 1.0
O O28 1 0.588 0.143 0.387 1.0
O O29 1 0.762 0.615 0.387 1.0
O O30 1 0.590 0.857 0.117 1.0
O O31 1 0.753 0.388 0.114 1.0
O O32 1 0.590 0.626 0.886 1.0
O O33 1 0.588 0.379 0.608 1.0
O O34 1 0.397 0.146 0.883 1.0
O O35 1 0.395 0.857 0.619 1.0
O O36 1 0.269 0.113 0.395 1.0
O O37 1 0.398 0.636 0.375 1.0
O O38 1 0.260 0.897 0.107 1.0
O O39 1 0.400 0.365 0.122 1.0
O O40 1 0.090 0.143 0.883 1.0
O O41 1 0.262 0.385 0.613 1.0
O O42 1 0.088 0.857 0.613 1.0
O O43 1 0.253 0.612 0.886 1.0
O O44 1 0.088 0.621 0.392 1.0
O O45 1 0.090 0.374 0.114 1.0
[/CIF]
| false |
Zr2N2O | 5.671843 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.535
_cell_length_b 5.535
_cell_length_c 5.927
_cell_angle_alpha 61.689
_cell_angle_beta 61.689
_cell_angle_gamma 61.008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr4 N4 O2'
_cell_volume 132.601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.866 0.330 0.426 1.0
Zr Zr1 1 0.330 0.866 0.926 1.0
Zr Zr2 1 0.627 0.149 0.074 1.0
Zr Zr3 1 0.149 0.627 0.574 1.0
N N4 1 0.052 0.959 0.735 1.0
N N5 1 0.959 0.052 0.235 1.0
N N6 1 0.256 0.455 0.253 1.0
N N7 1 0.455 0.256 0.753 1.0
O O8 1 0.557 0.748 0.261 1.0
O O9 1 0.748 0.557 0.761 1.0
[/CIF]
| false |
ReWO6 | 6.87315 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.420
_cell_length_b 5.420
_cell_length_c 5.420
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReWO6
_chemical_formula_sum 'Re1 W1 O6'
_cell_volume 112.595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.500 0.500 0.500 1.0
W W1 1 0.000 0.000 0.000 1.0
O O2 1 0.747 0.747 0.253 1.0
O O3 1 0.253 0.253 0.747 1.0
O O4 1 0.747 0.253 0.747 1.0
O O5 1 0.747 0.253 0.253 1.0
O O6 1 0.253 0.747 0.747 1.0
O O7 1 0.253 0.747 0.253 1.0
[/CIF]
| false |
SrBrF | 4.703559 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.224
_cell_length_b 4.224
_cell_length_c 7.382
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBrF
_chemical_formula_sum 'Sr2 Br2 F2'
_cell_volume 131.699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.750 0.750 0.815 1.0
Sr Sr1 1 0.250 0.250 0.185 1.0
Br Br2 1 0.250 0.250 0.649 1.0
Br Br3 1 0.750 0.750 0.351 1.0
F F4 1 0.250 0.750 0.000 1.0
F F5 1 0.750 0.250 0.000 1.0
[/CIF]
| false |
K2Au3 | 8.222282 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.930
_cell_length_b 5.513
_cell_length_c 6.195
_cell_angle_alpha 116.402
_cell_angle_beta 113.426
_cell_angle_gamma 90.004
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 135.128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.195 0.695 0.390 1.0
K K1 1 0.805 0.305 0.610 1.0
Au Au2 1 0.000 0.000 0.000 1.0
Au Au3 1 0.500 0.253 1.000 1.0
Au Au4 1 0.500 0.747 0.000 1.0
[/CIF]
| false |
H2 | 0.107073 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.523
_cell_length_b 3.523
_cell_length_c 3.523
_cell_angle_alpha 101.516
_cell_angle_beta 101.516
_cell_angle_gamma 126.921
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H2
_cell_volume 31.263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.881 0.881 0.000 1.0
H H1 1 0.119 0.119 0.000 1.0
[/CIF]
| false |
Sr2Ca(H4O3)2 | 2.122528 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.883
_cell_length_b 7.599
_cell_length_c 8.562
_cell_angle_alpha 83.129
_cell_angle_beta 89.221
_cell_angle_gamma 94.818
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca(H4O3)2
_chemical_formula_sum 'Sr2 Ca1 H8 O6'
_cell_volume 249.862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.995 0.799 0.682 1.0
Sr Sr1 1 0.016 0.196 0.134 1.0
Ca Ca2 1 0.590 0.504 0.392 1.0
H H3 1 0.238 0.120 0.788 1.0
H H4 1 0.825 0.119 0.787 1.0
H H5 1 0.736 0.869 0.313 1.0
H H6 1 0.144 0.852 0.313 1.0
H H7 1 0.542 0.103 0.585 1.0
H H8 1 0.468 0.887 0.114 1.0
H H9 1 0.420 0.486 0.706 1.0
H H10 1 0.553 0.508 0.069 1.0
O O11 1 0.034 0.151 0.852 1.0
O O12 1 0.925 0.804 0.376 1.0
O O13 1 0.524 0.019 0.683 1.0
O O14 1 0.471 0.962 0.201 1.0
O O15 1 0.472 0.596 0.634 1.0
O O16 1 0.547 0.403 0.150 1.0
[/CIF]
| false |
LiCo3(OF3)2 | 4.228753 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.602
_cell_length_b 5.519
_cell_length_c 10.281
_cell_angle_alpha 97.347
_cell_angle_beta 89.331
_cell_angle_gamma 90.094
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo3(OF3)2
_chemical_formula_sum 'Li2 Co6 O4 F12'
_cell_volume 258.955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.002 0.999 0.998 1.0
Li Li1 1 0.503 0.001 0.502 1.0
Co Co2 1 0.501 0.499 0.001 1.0
Co Co3 1 0.002 0.501 0.500 1.0
Co Co4 1 0.030 0.270 0.752 1.0
Co Co5 1 0.966 0.732 0.245 1.0
Co Co6 1 0.470 0.268 0.257 1.0
Co Co7 1 0.527 0.727 0.744 1.0
O O8 1 0.691 0.527 0.172 1.0
O O9 1 0.187 0.469 0.334 1.0
O O10 1 0.811 0.530 0.668 1.0
O O11 1 0.307 0.476 0.826 1.0
F F12 1 0.198 0.717 0.074 1.0
F F13 1 0.688 0.275 0.423 1.0
F F14 1 0.311 0.725 0.578 1.0
F F15 1 0.803 0.281 0.926 1.0
F F16 1 0.302 0.230 0.076 1.0
F F17 1 0.800 0.774 0.425 1.0
F F18 1 0.200 0.227 0.573 1.0
F F19 1 0.697 0.769 0.926 1.0
F F20 1 0.778 0.031 0.181 1.0
F F21 1 0.275 0.965 0.314 1.0
F F22 1 0.726 0.033 0.687 1.0
F F23 1 0.225 0.973 0.818 1.0
[/CIF]
| false |
Mn3B7IO13 | 3.966547 | F-43c | 219 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.799
_cell_length_b 8.799
_cell_length_c 8.799
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B7IO13
_chemical_formula_sum 'Mn6 B14 I2 O26'
_cell_volume 481.756
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.500 0.000 0.000 1.0
Mn Mn1 1 0.500 0.500 0.000 1.0
Mn Mn2 1 0.000 0.500 0.000 1.0
Mn Mn3 1 0.000 0.500 0.500 1.0
Mn Mn4 1 0.000 0.000 0.500 1.0
Mn Mn5 1 0.500 0.000 0.500 1.0
B B6 1 0.080 0.080 0.761 1.0
B B7 1 0.761 0.080 0.080 1.0
B B8 1 0.261 0.580 0.580 1.0
B B9 1 0.580 0.580 0.261 1.0
B B10 1 0.250 0.250 0.750 1.0
B B11 1 0.250 0.750 0.250 1.0
B B12 1 0.750 0.250 0.750 1.0
B B13 1 0.580 0.580 0.580 1.0
B B14 1 0.750 0.250 0.250 1.0
B B15 1 0.750 0.750 0.250 1.0
B B16 1 0.580 0.261 0.580 1.0
B B17 1 0.080 0.761 0.080 1.0
B B18 1 0.080 0.080 0.080 1.0
B B19 1 0.250 0.750 0.750 1.0
I I20 1 0.250 0.250 0.250 1.0
I I21 1 0.750 0.750 0.750 1.0
O O22 1 0.704 0.251 0.936 1.0
O O23 1 0.500 0.500 0.500 1.0
O O24 1 0.936 0.109 0.704 1.0
O O25 1 0.436 0.751 0.204 1.0
O O26 1 0.936 0.251 0.109 1.0
O O27 1 0.000 0.000 0.000 1.0
O O28 1 0.609 0.436 0.204 1.0
O O29 1 0.204 0.751 0.609 1.0
O O30 1 0.204 0.436 0.751 1.0
O O31 1 0.251 0.704 0.109 1.0
O O32 1 0.609 0.204 0.751 1.0
O O33 1 0.436 0.204 0.609 1.0
O O34 1 0.936 0.704 0.251 1.0
O O35 1 0.109 0.251 0.704 1.0
O O36 1 0.751 0.436 0.609 1.0
O O37 1 0.204 0.609 0.436 1.0
O O38 1 0.751 0.204 0.436 1.0
O O39 1 0.704 0.936 0.109 1.0
O O40 1 0.436 0.609 0.751 1.0
O O41 1 0.751 0.609 0.204 1.0
O O42 1 0.704 0.109 0.251 1.0
O O43 1 0.251 0.109 0.936 1.0
O O44 1 0.609 0.751 0.436 1.0
O O45 1 0.109 0.704 0.936 1.0
O O46 1 0.251 0.936 0.704 1.0
O O47 1 0.109 0.936 0.251 1.0
[/CIF]
| false |
Nb6PbS8 | 6.107782 | P-3 | 147 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.680
_cell_length_b 9.680
_cell_length_c 3.421
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6PbS8
_chemical_formula_sum 'Nb6 Pb1 S8'
_cell_volume 277.625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.625 0.513 0.251 1.0
Nb Nb1 1 0.888 0.375 0.251 1.0
Nb Nb2 1 0.487 0.112 0.251 1.0
Nb Nb3 1 0.375 0.487 0.749 1.0
Nb Nb4 1 0.112 0.625 0.749 1.0
Nb Nb5 1 0.513 0.888 0.749 1.0
Pb Pb6 1 0.000 0.000 0.500 1.0
S S7 1 0.333 0.667 0.249 1.0
S S8 1 0.667 0.333 0.751 1.0
S S9 1 0.945 0.659 0.248 1.0
S S10 1 0.713 0.055 0.248 1.0
S S11 1 0.341 0.287 0.248 1.0
S S12 1 0.055 0.341 0.752 1.0
S S13 1 0.287 0.945 0.752 1.0
S S14 1 0.659 0.713 0.752 1.0
[/CIF]
| false |
Cr3Fe2O15 | 2.385077 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.610
_cell_length_b 14.794
_cell_length_c 17.732
_cell_angle_alpha 73.867
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Fe2O15
_chemical_formula_sum 'Cr12 Fe8 O60'
_cell_volume 1413.799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.876 0.392 0.116 1.0
Cr Cr1 1 0.376 0.108 0.884 1.0
Cr Cr2 1 0.124 0.608 0.884 1.0
Cr Cr3 1 0.624 0.892 0.116 1.0
Cr Cr4 1 0.923 0.158 0.446 1.0
Cr Cr5 1 0.423 0.342 0.554 1.0
Cr Cr6 1 0.077 0.842 0.554 1.0
Cr Cr7 1 0.577 0.658 0.446 1.0
Cr Cr8 1 0.380 0.162 0.106 1.0
Cr Cr9 1 0.880 0.338 0.894 1.0
Cr Cr10 1 0.620 0.838 0.894 1.0
Cr Cr11 1 0.120 0.662 0.106 1.0
Fe Fe12 1 0.884 0.094 0.012 1.0
Fe Fe13 1 0.384 0.406 0.988 1.0
Fe Fe14 1 0.116 0.906 0.988 1.0
Fe Fe15 1 0.616 0.594 0.012 1.0
Fe Fe16 1 0.673 0.373 0.370 1.0
Fe Fe17 1 0.173 0.127 0.630 1.0
Fe Fe18 1 0.327 0.627 0.630 1.0
Fe Fe19 1 0.827 0.873 0.370 1.0
O O20 1 0.527 0.336 0.460 1.0
O O21 1 0.027 0.164 0.540 1.0
O O22 1 0.473 0.664 0.540 1.0
O O23 1 0.973 0.836 0.460 1.0
O O24 1 0.622 0.101 0.087 1.0
O O25 1 0.122 0.399 0.913 1.0
O O26 1 0.378 0.899 0.913 1.0
O O27 1 0.878 0.601 0.087 1.0
O O28 1 0.671 0.107 0.453 1.0
O O29 1 0.171 0.393 0.547 1.0
O O30 1 0.329 0.893 0.547 1.0
O O31 1 0.829 0.607 0.453 1.0
O O32 1 0.634 0.447 0.057 1.0
O O33 1 0.134 0.053 0.943 1.0
O O34 1 0.366 0.553 0.943 1.0
O O35 1 0.866 0.947 0.057 1.0
O O36 1 0.382 0.164 0.195 1.0
O O37 1 0.882 0.336 0.805 1.0
O O38 1 0.618 0.836 0.805 1.0
O O39 1 0.118 0.664 0.195 1.0
O O40 1 0.843 0.279 0.141 1.0
O O41 1 0.343 0.221 0.859 1.0
O O42 1 0.157 0.721 0.859 1.0
O O43 1 0.657 0.779 0.141 1.0
O O44 1 0.900 0.425 0.196 1.0
O O45 1 0.400 0.075 0.804 1.0
O O46 1 0.100 0.575 0.804 1.0
O O47 1 0.600 0.925 0.196 1.0
O O48 1 0.902 0.274 0.392 1.0
O O49 1 0.402 0.226 0.608 1.0
O O50 1 0.098 0.726 0.608 1.0
O O51 1 0.598 0.774 0.392 1.0
O O52 1 0.129 0.420 0.064 1.0
O O53 1 0.629 0.080 0.936 1.0
O O54 1 0.871 0.580 0.936 1.0
O O55 1 0.371 0.920 0.064 1.0
O O56 1 0.132 0.105 0.089 1.0
O O57 1 0.632 0.395 0.911 1.0
O O58 1 0.868 0.895 0.911 1.0
O O59 1 0.368 0.605 0.089 1.0
O O60 1 0.110 0.105 0.405 1.0
O O61 1 0.610 0.395 0.595 1.0
O O62 1 0.890 0.895 0.595 1.0
O O63 1 0.390 0.605 0.405 1.0
O O64 1 0.389 0.270 0.043 1.0
O O65 1 0.889 0.230 0.957 1.0
O O66 1 0.611 0.730 0.957 1.0
O O67 1 0.111 0.770 0.043 1.0
O O68 1 0.498 0.476 0.330 1.0
O O69 1 0.998 0.024 0.670 1.0
O O70 1 0.502 0.524 0.670 1.0
O O71 1 0.002 0.976 0.330 1.0
O O72 1 0.886 0.453 0.349 1.0
O O73 1 0.386 0.047 0.651 1.0
O O74 1 0.114 0.547 0.651 1.0
O O75 1 0.614 0.953 0.349 1.0
O O76 1 0.570 0.342 0.293 1.0
O O77 1 0.070 0.158 0.707 1.0
O O78 1 0.430 0.658 0.707 1.0
O O79 1 0.930 0.842 0.293 1.0
[/CIF]
| true |
Ba2VI5O17 | 4.849509 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 33.698
_cell_length_b 7.262
_cell_length_c 7.686
_cell_angle_alpha 63.804
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2VI5O17
_chemical_formula_sum 'Ba8 V4 I20 O68'
_cell_volume 1687.563
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.998 0.828 0.815 1.0
Ba Ba1 1 0.813 0.519 0.378 1.0
Ba Ba2 1 0.187 0.481 0.622 1.0
Ba Ba3 1 0.002 0.172 0.185 1.0
Ba Ba4 1 0.313 0.981 0.622 1.0
Ba Ba5 1 0.687 0.019 0.378 1.0
Ba Ba6 1 0.502 0.328 0.815 1.0
Ba Ba7 1 0.498 0.672 0.185 1.0
V V8 1 0.904 0.980 0.027 1.0
V V9 1 0.596 0.480 0.027 1.0
V V10 1 0.404 0.520 0.973 1.0
V V11 1 0.096 0.020 0.973 1.0
I I12 1 0.048 0.444 0.602 1.0
I I13 1 0.114 0.508 0.125 1.0
I I14 1 0.785 0.866 0.723 1.0
I I15 1 0.386 0.008 0.125 1.0
I I16 1 0.801 0.101 0.099 1.0
I I17 1 0.199 0.899 0.901 1.0
I I18 1 0.301 0.399 0.901 1.0
I I19 1 0.715 0.366 0.723 1.0
I I20 1 0.952 0.556 0.398 1.0
I I21 1 0.396 0.418 0.561 1.0
I I22 1 0.886 0.492 0.875 1.0
I I23 1 0.104 0.918 0.561 1.0
I I24 1 0.699 0.601 0.099 1.0
I I25 1 0.215 0.134 0.277 1.0
I I26 1 0.452 0.944 0.602 1.0
I I27 1 0.604 0.582 0.439 1.0
I I28 1 0.896 0.082 0.439 1.0
I I29 1 0.548 0.056 0.398 1.0
I I30 1 0.285 0.634 0.277 1.0
I I31 1 0.614 0.992 0.875 1.0
O O32 1 0.532 0.036 0.180 1.0
O O33 1 0.386 0.162 0.585 1.0
O O34 1 0.054 0.951 0.466 1.0
O O35 1 0.614 0.838 0.415 1.0
O O36 1 0.389 0.657 0.089 1.0
O O37 1 0.912 0.754 0.294 1.0
O O38 1 0.913 0.166 0.186 1.0
O O39 1 0.413 0.334 0.814 1.0
O O40 1 0.065 0.443 0.234 1.0
O O41 1 0.452 0.474 0.030 1.0
O O42 1 0.730 0.456 0.311 1.0
O O43 1 0.435 0.943 0.234 1.0
O O44 1 0.565 0.057 0.766 1.0
O O45 1 0.845 0.932 0.193 1.0
O O46 1 0.770 0.956 0.311 1.0
O O47 1 0.235 0.526 0.322 1.0
O O48 1 0.155 0.068 0.807 1.0
O O49 1 0.735 0.974 0.678 1.0
O O50 1 0.446 0.451 0.466 1.0
O O51 1 0.646 0.137 0.669 1.0
O O52 1 0.509 0.226 0.411 1.0
O O53 1 0.548 0.526 0.970 1.0
O O54 1 0.622 0.741 0.855 1.0
O O55 1 0.935 0.557 0.766 1.0
O O56 1 0.946 0.049 0.534 1.0
O O57 1 0.968 0.536 0.180 1.0
O O58 1 0.122 0.759 0.145 1.0
O O59 1 0.087 0.834 0.814 1.0
O O60 1 0.185 0.902 0.370 1.0
O O61 1 0.345 0.568 0.807 1.0
O O62 1 0.285 0.711 0.013 1.0
O O63 1 0.114 0.662 0.585 1.0
O O64 1 0.270 0.544 0.689 1.0
O O65 1 0.818 0.317 0.139 1.0
O O66 1 0.588 0.254 0.294 1.0
O O67 1 0.088 0.246 0.706 1.0
O O68 1 0.182 0.683 0.861 1.0
O O69 1 0.032 0.464 0.820 1.0
O O70 1 0.655 0.432 0.193 1.0
O O71 1 0.009 0.274 0.589 1.0
O O72 1 0.111 0.157 0.089 1.0
O O73 1 0.230 0.044 0.689 1.0
O O74 1 0.048 0.974 0.030 1.0
O O75 1 0.715 0.289 0.987 1.0
O O76 1 0.991 0.726 0.411 1.0
O O77 1 0.491 0.774 0.589 1.0
O O78 1 0.215 0.211 0.013 1.0
O O79 1 0.554 0.549 0.534 1.0
O O80 1 0.878 0.241 0.855 1.0
O O81 1 0.682 0.817 0.139 1.0
O O82 1 0.952 0.026 0.970 1.0
O O83 1 0.854 0.637 0.669 1.0
O O84 1 0.378 0.259 0.145 1.0
O O85 1 0.785 0.789 0.987 1.0
O O86 1 0.815 0.098 0.630 1.0
O O87 1 0.265 0.026 0.322 1.0
O O88 1 0.412 0.746 0.706 1.0
O O89 1 0.468 0.964 0.820 1.0
O O90 1 0.318 0.183 0.861 1.0
O O91 1 0.685 0.598 0.630 1.0
O O92 1 0.587 0.666 0.186 1.0
O O93 1 0.886 0.338 0.415 1.0
O O94 1 0.765 0.474 0.678 1.0
O O95 1 0.315 0.402 0.370 1.0
O O96 1 0.889 0.843 0.911 1.0
O O97 1 0.354 0.863 0.331 1.0
O O98 1 0.146 0.363 0.331 1.0
O O99 1 0.611 0.343 0.911 1.0
[/CIF]
| true |
KV5Co(H8O11)2 | 2.599486 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.885
_cell_length_b 10.809
_cell_length_c 11.208
_cell_angle_alpha 65.993
_cell_angle_beta 75.402
_cell_angle_gamma 71.052
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV5Co(H8O11)2
_chemical_formula_sum 'K2 V10 Co2 H32 O44'
_cell_volume 920.955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.320 0.916 0.780 1.0
K K1 1 0.680 0.084 0.220 1.0
V V2 1 0.384 0.784 0.449 1.0
V V3 1 0.697 0.734 0.246 1.0
V V4 1 0.351 0.556 0.726 1.0
V V5 1 0.673 0.504 0.522 1.0
V V6 1 0.366 0.725 0.197 1.0
V V7 1 0.634 0.275 0.803 1.0
V V8 1 0.327 0.496 0.478 1.0
V V9 1 0.649 0.444 0.274 1.0
V V10 1 0.303 0.266 0.754 1.0
V V11 1 0.616 0.216 0.551 1.0
Co Co12 1 0.775 0.728 0.793 1.0
Co Co13 1 0.225 0.272 0.207 1.0
H H14 1 0.648 0.989 0.817 1.0
H H15 1 0.952 0.892 0.838 1.0
H H16 1 0.947 0.937 0.656 1.0
H H17 1 0.608 0.871 0.959 1.0
H H18 1 0.972 0.708 0.957 1.0
H H19 1 0.961 0.841 0.576 1.0
H H20 1 0.675 0.899 0.558 1.0
H H21 1 0.607 0.763 0.601 1.0
H H22 1 0.564 0.601 0.999 1.0
H H23 1 0.916 0.757 0.419 1.0
H H24 1 0.577 0.554 0.877 1.0
H H25 1 0.067 0.985 0.118 1.0
H H26 1 0.864 0.496 0.712 1.0
H H27 1 0.053 0.832 0.365 1.0
H H28 1 0.984 0.487 0.249 1.0
H H29 1 0.874 0.597 0.037 1.0
H H30 1 0.126 0.403 0.963 1.0
H H31 1 0.016 0.513 0.751 1.0
H H32 1 0.947 0.168 0.635 1.0
H H33 1 0.136 0.504 0.288 1.0
H H34 1 0.933 0.015 0.882 1.0
H H35 1 0.423 0.446 0.123 1.0
H H36 1 0.084 0.243 0.581 1.0
H H37 1 0.436 0.399 0.001 1.0
H H38 1 0.393 0.237 0.399 1.0
H H39 1 0.325 0.101 0.442 1.0
H H40 1 0.039 0.159 0.424 1.0
H H41 1 0.028 0.292 0.043 1.0
H H42 1 0.392 0.129 0.041 1.0
H H43 1 0.053 0.063 0.344 1.0
H H44 1 0.048 0.108 0.162 1.0
H H45 1 0.352 0.011 0.183 1.0
O O46 1 0.009 0.931 0.872 1.0
O O47 1 0.642 0.891 0.862 1.0
O O48 1 0.943 0.844 0.666 1.0
O O49 1 0.921 0.647 0.946 1.0
O O50 1 0.943 0.841 0.411 1.0
O O51 1 0.636 0.824 0.634 1.0
O O52 1 0.293 0.906 0.512 1.0
O O53 1 0.596 0.626 0.902 1.0
O O54 1 0.561 0.842 0.345 1.0
O O55 1 0.905 0.560 0.731 1.0
O O56 1 0.829 0.823 0.162 1.0
O O57 1 0.263 0.676 0.790 1.0
O O58 1 0.279 0.837 0.304 1.0
O O59 1 0.522 0.647 0.590 1.0
O O60 1 0.544 0.800 0.131 1.0
O O61 1 0.793 0.613 0.414 1.0
O O62 1 0.261 0.638 0.554 1.0
O O63 1 0.506 0.441 0.838 1.0
O O64 1 0.257 0.808 0.078 1.0
O O65 1 0.515 0.596 0.381 1.0
O O66 1 0.763 0.406 0.666 1.0
O O67 1 0.782 0.565 0.204 1.0
O O68 1 0.218 0.435 0.796 1.0
O O69 1 0.237 0.594 0.334 1.0
O O70 1 0.485 0.404 0.619 1.0
O O71 1 0.743 0.192 0.922 1.0
O O72 1 0.494 0.559 0.162 1.0
O O73 1 0.739 0.362 0.446 1.0
O O74 1 0.207 0.387 0.586 1.0
O O75 1 0.456 0.200 0.869 1.0
O O76 1 0.478 0.353 0.410 1.0
O O77 1 0.721 0.163 0.696 1.0
O O78 1 0.737 0.324 0.210 1.0
O O79 1 0.171 0.177 0.838 1.0
O O80 1 0.095 0.440 0.269 1.0
O O81 1 0.439 0.158 0.655 1.0
O O82 1 0.404 0.374 0.098 1.0
O O83 1 0.707 0.094 0.488 1.0
O O84 1 0.364 0.176 0.366 1.0
O O85 1 0.057 0.159 0.589 1.0
O O86 1 0.079 0.353 0.054 1.0
O O87 1 0.057 0.156 0.334 1.0
O O88 1 0.358 0.109 0.138 1.0
O O89 1 0.991 0.069 0.128 1.0
[/CIF]
| true |
Zn7SnN6 | 5.371485 | Pbcn | 60 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.848
_cell_length_b 6.036
_cell_length_c 12.476
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn7SnN6
_chemical_formula_sum 'Zn28 Sn4 N24'
_cell_volume 816.887
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.965 0.767 0.042 1.0
Zn Zn1 1 0.535 0.733 0.542 1.0
Zn Zn2 1 0.465 0.733 0.958 1.0
Zn Zn3 1 0.035 0.767 0.458 1.0
Zn Zn4 1 0.035 0.233 0.958 1.0
Zn Zn5 1 0.465 0.267 0.458 1.0
Zn Zn6 1 0.535 0.267 0.042 1.0
Zn Zn7 1 0.965 0.233 0.542 1.0
Zn Zn8 1 0.243 0.652 0.653 1.0
Zn Zn9 1 0.257 0.848 0.153 1.0
Zn Zn10 1 0.743 0.848 0.347 1.0
Zn Zn11 1 0.757 0.652 0.847 1.0
Zn Zn12 1 0.757 0.348 0.347 1.0
Zn Zn13 1 0.743 0.152 0.847 1.0
Zn Zn14 1 0.257 0.152 0.653 1.0
Zn Zn15 1 0.243 0.348 0.153 1.0
Zn Zn16 1 0.207 0.636 0.926 1.0
Zn Zn17 1 0.293 0.864 0.426 1.0
Zn Zn18 1 0.707 0.864 0.074 1.0
Zn Zn19 1 0.793 0.636 0.574 1.0
Zn Zn20 1 0.793 0.364 0.074 1.0
Zn Zn21 1 0.707 0.136 0.574 1.0
Zn Zn22 1 0.293 0.136 0.926 1.0
Zn Zn23 1 0.207 0.364 0.426 1.0
Zn Zn24 1 0.000 0.410 0.750 1.0
Zn Zn25 1 0.500 0.090 0.250 1.0
Zn Zn26 1 0.000 0.590 0.250 1.0
Zn Zn27 1 0.500 0.910 0.750 1.0
Sn Sn28 1 0.000 0.899 0.750 1.0
Sn Sn29 1 0.500 0.601 0.250 1.0
Sn Sn30 1 0.000 0.101 0.250 1.0
Sn Sn31 1 0.500 0.399 0.750 1.0
N N32 1 0.133 0.655 0.782 1.0
N N33 1 0.367 0.845 0.282 1.0
N N34 1 0.633 0.845 0.218 1.0
N N35 1 0.867 0.655 0.718 1.0
N N36 1 0.867 0.345 0.218 1.0
N N37 1 0.633 0.155 0.718 1.0
N N38 1 0.367 0.155 0.782 1.0
N N39 1 0.133 0.345 0.282 1.0
N N40 1 0.183 0.649 0.504 1.0
N N41 1 0.317 0.851 0.004 1.0
N N42 1 0.683 0.851 0.496 1.0
N N43 1 0.817 0.649 0.996 1.0
N N44 1 0.817 0.351 0.496 1.0
N N45 1 0.683 0.149 0.996 1.0
N N46 1 0.317 0.149 0.504 1.0
N N47 1 0.183 0.351 0.004 1.0
N N48 1 0.427 0.649 0.651 1.0
N N49 1 0.073 0.851 0.151 1.0
N N50 1 0.927 0.851 0.349 1.0
N N51 1 0.573 0.649 0.849 1.0
N N52 1 0.573 0.351 0.349 1.0
N N53 1 0.927 0.149 0.849 1.0
N N54 1 0.073 0.149 0.651 1.0
N N55 1 0.427 0.351 0.151 1.0
[/CIF]
| true |
Fe2Ir2O5 | 9.412616 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.459
_cell_length_b 3.459
_cell_length_c 8.494
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2Ir2O5
_chemical_formula_sum 'Fe2 Ir2 O5'
_cell_volume 101.637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.000 0.271 1.0
Fe Fe1 1 0.000 0.000 0.729 1.0
Ir Ir2 1 0.500 0.500 0.000 1.0
Ir Ir3 1 0.500 0.500 0.500 1.0
O O4 1 0.000 0.500 0.141 1.0
O O5 1 0.000 0.500 0.859 1.0
O O6 1 0.000 0.000 0.500 1.0
O O7 1 0.500 0.000 0.141 1.0
O O8 1 0.500 0.000 0.859 1.0
[/CIF]
| false |
Li24TiCr11O36 | 3.556132 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.746
_cell_length_b 8.746
_cell_length_c 9.758
_cell_angle_alpha 81.817
_cell_angle_beta 81.817
_cell_angle_gamma 59.769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li24TiCr11O36
_chemical_formula_sum 'Li24 Ti1 Cr11 O36'
_cell_volume 636.168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.828 0.007 0.251 1.0
Li Li1 1 0.750 0.250 0.000 1.0
Li Li2 1 0.668 0.164 0.750 1.0
Li Li3 1 0.584 0.083 0.500 1.0
Li Li4 1 0.504 0.327 0.250 1.0
Li Li5 1 0.499 0.999 0.250 1.0
Li Li6 1 0.340 0.164 0.749 1.0
Li Li7 1 0.325 0.506 0.750 1.0
Li Li8 1 0.250 0.750 0.500 1.0
Li Li9 1 0.162 0.338 0.249 1.0
Li Li10 1 0.169 0.666 0.251 1.0
Li Li11 1 0.083 0.583 0.000 1.0
Li Li12 1 0.005 0.827 0.749 1.0
Li Li13 1 0.001 0.501 0.750 1.0
Li Li14 1 0.993 0.172 0.749 1.0
Li Li15 1 0.917 0.416 0.500 1.0
Li Li16 1 0.836 0.660 0.251 1.0
Li Li17 1 0.836 0.332 0.250 1.0
Li Li18 1 0.673 0.496 0.750 1.0
Li Li19 1 0.662 0.838 0.751 1.0
Li Li20 1 0.494 0.675 0.250 1.0
Li Li21 1 0.417 0.917 1.000 1.0
Li Li22 1 0.334 0.831 0.749 1.0
Li Li23 1 0.173 0.995 0.251 1.0
Ti Ti24 1 0.583 0.417 0.500 1.0
Cr Cr25 1 0.922 0.078 0.500 1.0
Cr Cr26 1 0.424 0.576 0.000 1.0
Cr Cr27 1 0.410 0.252 0.999 1.0
Cr Cr28 1 0.247 0.418 0.502 1.0
Cr Cr29 1 0.249 0.089 0.495 1.0
Cr Cr30 1 0.089 0.911 0.000 1.0
Cr Cr31 1 0.079 0.248 0.001 1.0
Cr Cr32 1 0.911 0.751 0.505 1.0
Cr Cr33 1 0.752 0.921 0.999 1.0
Cr Cr34 1 0.748 0.590 0.001 1.0
Cr Cr35 1 0.582 0.753 0.498 1.0
O O36 1 0.879 0.023 0.888 1.0
O O37 1 0.717 0.213 0.385 1.0
O O38 1 0.619 0.115 0.113 1.0
O O39 1 0.545 0.053 0.885 1.0
O O40 1 0.522 0.386 0.887 1.0
O O41 1 0.450 0.308 0.613 1.0
O O42 1 0.312 0.445 0.113 1.0
O O43 1 0.378 0.524 0.387 1.0
O O44 1 0.281 0.145 0.111 1.0
O O45 1 0.359 0.211 0.387 1.0
O O46 1 0.218 0.714 0.886 1.0
O O47 1 0.215 0.356 0.888 1.0
O O48 1 0.187 0.045 0.887 1.0
O O49 1 0.145 0.288 0.611 1.0
O O50 1 0.118 0.620 0.617 1.0
O O51 1 0.977 0.121 0.112 1.0
O O52 1 0.050 0.550 0.388 1.0
O O53 1 0.052 0.190 0.386 1.0
O O54 1 0.955 0.813 0.113 1.0
O O55 1 0.947 0.455 0.115 1.0
O O56 1 0.022 0.885 0.389 1.0
O O57 1 0.885 0.381 0.887 1.0
O O58 1 0.855 0.719 0.889 1.0
O O59 1 0.810 0.948 0.614 1.0
O O60 1 0.789 0.641 0.613 1.0
O O61 1 0.787 0.283 0.615 1.0
O O62 1 0.644 0.785 0.112 1.0
O O63 1 0.712 0.855 0.389 1.0
O O64 1 0.614 0.478 0.113 1.0
O O65 1 0.692 0.550 0.387 1.0
O O66 1 0.555 0.688 0.887 1.0
O O67 1 0.476 0.622 0.613 1.0
O O68 1 0.450 0.950 0.612 1.0
O O69 1 0.380 0.882 0.383 1.0
O O70 1 0.286 0.782 0.114 1.0
O O71 1 0.115 0.978 0.611 1.0
[/CIF]
| true |
LiMnP2O7 | 2.978804 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.238
_cell_length_b 9.258
_cell_length_c 10.459
_cell_angle_alpha 113.028
_cell_angle_beta 86.904
_cell_angle_gamma 108.402
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnP2O7
_chemical_formula_sum 'Li4 Mn4 P8 O28'
_cell_volume 525.838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.026 0.203 0.497 1.0
Li Li1 1 0.377 0.936 0.407 1.0
Li Li2 1 0.531 0.497 0.981 1.0
Li Li3 1 0.927 0.861 0.527 1.0
Mn Mn4 1 0.272 0.901 0.780 1.0
Mn Mn5 1 0.363 0.511 0.744 1.0
Mn Mn6 1 0.633 0.478 0.245 1.0
Mn Mn7 1 0.735 0.089 0.216 1.0
P P8 1 0.880 0.554 0.691 1.0
P P9 1 0.697 0.192 0.950 1.0
P P10 1 0.935 0.800 0.216 1.0
P P11 1 0.565 0.296 0.452 1.0
P P12 1 0.116 0.434 0.300 1.0
P P13 1 0.312 0.795 0.043 1.0
P P14 1 0.081 0.185 0.779 1.0
P P15 1 0.425 0.700 0.538 1.0
O O16 1 0.978 0.104 0.631 1.0
O O17 1 0.920 0.269 0.886 1.0
O O18 1 0.948 0.503 0.267 1.0
O O19 1 0.991 0.729 0.699 1.0
O O20 1 0.056 0.865 0.357 1.0
O O21 1 0.083 0.713 0.100 1.0
O O22 1 0.044 0.472 0.711 1.0
O O23 1 0.008 0.263 0.304 1.0
O O24 1 0.258 0.877 0.957 1.0
O O25 1 0.359 0.851 0.557 1.0
O O26 1 0.215 0.541 0.458 1.0
O O27 1 0.456 0.922 0.179 1.0
O O28 1 0.316 0.451 0.212 1.0
O O29 1 0.122 0.064 0.830 1.0
O O30 1 0.433 0.695 0.685 1.0
O O31 1 0.405 0.657 0.963 1.0
O O32 1 0.298 0.334 0.804 1.0
O O33 1 0.359 0.312 0.530 1.0
O O34 1 0.633 0.684 0.463 1.0
O O35 1 0.709 0.659 0.189 1.0
O O36 1 0.555 0.299 0.307 1.0
O O37 1 0.605 0.333 0.025 1.0
O O38 1 0.902 0.935 0.181 1.0
O O39 1 0.682 0.536 0.781 1.0
O O40 1 0.553 0.056 0.819 1.0
O O41 1 0.630 0.142 0.430 1.0
O O42 1 0.776 0.453 0.534 1.0
O O43 1 0.758 0.121 0.045 1.0
[/CIF]
| false |
Y2Mn5Co12 | 8.079389 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.244
_cell_length_b 6.244
_cell_length_c 6.244
_cell_angle_alpha 82.963
_cell_angle_beta 82.963
_cell_angle_gamma 82.963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Mn5Co12
_chemical_formula_sum 'Y2 Mn5 Co12'
_cell_volume 238.351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.652 0.652 0.652 1.0
Y Y1 1 0.348 0.348 0.348 1.0
Mn Mn2 1 0.000 0.000 0.500 1.0
Mn Mn3 1 0.000 0.500 0.000 1.0
Mn Mn4 1 0.500 0.000 0.000 1.0
Mn Mn5 1 0.909 0.909 0.909 1.0
Mn Mn6 1 0.091 0.091 0.091 1.0
Co Co7 1 0.292 0.708 0.000 1.0
Co Co8 1 0.708 0.000 0.292 1.0
Co Co9 1 0.000 0.292 0.708 1.0
Co Co10 1 0.292 0.000 0.708 1.0
Co Co11 1 0.000 0.708 0.292 1.0
Co Co12 1 0.708 0.292 0.000 1.0
Co Co13 1 0.343 0.343 0.858 1.0
Co Co14 1 0.343 0.858 0.343 1.0
Co Co15 1 0.858 0.343 0.343 1.0
Co Co16 1 0.657 0.657 0.142 1.0
Co Co17 1 0.657 0.142 0.657 1.0
Co Co18 1 0.142 0.657 0.657 1.0
[/CIF]
| false |
Sr(GeRu)2 | 7.485559 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.322
_cell_length_b 4.322
_cell_length_c 6.003
_cell_angle_alpha 111.097
_cell_angle_beta 111.097
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GeRu)2
_chemical_formula_sum 'Sr1 Ge2 Ru2'
_cell_volume 96.506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.000 0.000 0.000 1.0
Ge Ge1 1 0.642 0.642 0.284 1.0
Ge Ge2 1 0.358 0.358 0.716 1.0
Ru Ru3 1 0.250 0.750 0.500 1.0
Ru Ru4 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
Ni(CO)4 | 1.69316 | Pa-3 | 205 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.024
_cell_length_b 11.024
_cell_length_c 11.024
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(CO)4
_chemical_formula_sum 'Ni8 C32 O32'
_cell_volume 1339.555
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.378 0.622 0.122 1.0
Ni Ni1 1 0.622 0.122 0.378 1.0
Ni Ni2 1 0.122 0.378 0.622 1.0
Ni Ni3 1 0.878 0.878 0.878 1.0
Ni Ni4 1 0.622 0.378 0.878 1.0
Ni Ni5 1 0.378 0.878 0.622 1.0
Ni Ni6 1 0.878 0.622 0.378 1.0
Ni Ni7 1 0.122 0.122 0.122 1.0
C C8 1 0.284 0.716 0.216 1.0
C C9 1 0.716 0.216 0.284 1.0
C C10 1 0.216 0.284 0.716 1.0
C C11 1 0.784 0.784 0.784 1.0
C C12 1 0.716 0.284 0.784 1.0
C C13 1 0.284 0.784 0.716 1.0
C C14 1 0.784 0.716 0.284 1.0
C C15 1 0.216 0.216 0.216 1.0
C C16 1 0.284 0.526 0.030 1.0
C C17 1 0.716 0.026 0.470 1.0
C C18 1 0.216 0.474 0.530 1.0
C C19 1 0.784 0.974 0.970 1.0
C C20 1 0.030 0.284 0.526 1.0
C C21 1 0.470 0.716 0.026 1.0
C C22 1 0.530 0.216 0.474 1.0
C C23 1 0.970 0.784 0.974 1.0
C C24 1 0.526 0.030 0.284 1.0
C C25 1 0.026 0.470 0.716 1.0
C C26 1 0.474 0.530 0.216 1.0
C C27 1 0.974 0.970 0.784 1.0
C C28 1 0.716 0.474 0.970 1.0
C C29 1 0.284 0.974 0.530 1.0
C C30 1 0.784 0.526 0.470 1.0
C C31 1 0.216 0.026 0.030 1.0
C C32 1 0.970 0.716 0.474 1.0
C C33 1 0.530 0.284 0.974 1.0
C C34 1 0.470 0.784 0.526 1.0
C C35 1 0.030 0.216 0.026 1.0
C C36 1 0.474 0.970 0.716 1.0
C C37 1 0.974 0.530 0.284 1.0
C C38 1 0.526 0.470 0.784 1.0
C C39 1 0.026 0.030 0.216 1.0
O O40 1 0.224 0.776 0.276 1.0
O O41 1 0.776 0.276 0.224 1.0
O O42 1 0.276 0.224 0.776 1.0
O O43 1 0.724 0.724 0.724 1.0
O O44 1 0.776 0.224 0.724 1.0
O O45 1 0.224 0.724 0.776 1.0
O O46 1 0.724 0.776 0.224 1.0
O O47 1 0.276 0.276 0.276 1.0
O O48 1 0.224 0.464 0.971 1.0
O O49 1 0.776 0.964 0.529 1.0
O O50 1 0.276 0.536 0.471 1.0
O O51 1 0.724 0.036 0.029 1.0
O O52 1 0.971 0.224 0.464 1.0
O O53 1 0.529 0.776 0.964 1.0
O O54 1 0.471 0.276 0.536 1.0
O O55 1 0.029 0.724 0.036 1.0
O O56 1 0.464 0.971 0.224 1.0
O O57 1 0.964 0.529 0.776 1.0
O O58 1 0.536 0.471 0.276 1.0
O O59 1 0.036 0.029 0.724 1.0
O O60 1 0.776 0.536 0.029 1.0
O O61 1 0.224 0.036 0.471 1.0
O O62 1 0.724 0.464 0.529 1.0
O O63 1 0.276 0.964 0.971 1.0
O O64 1 0.029 0.776 0.536 1.0
O O65 1 0.471 0.224 0.036 1.0
O O66 1 0.529 0.724 0.464 1.0
O O67 1 0.971 0.276 0.964 1.0
O O68 1 0.536 0.029 0.776 1.0
O O69 1 0.036 0.471 0.224 1.0
O O70 1 0.464 0.529 0.724 1.0
O O71 1 0.964 0.971 0.276 1.0
[/CIF]
| true |
ZnHg3 | 11.659344 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.563
_cell_length_b 4.563
_cell_length_c 4.563
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHg3
_chemical_formula_sum 'Zn1 Hg3'
_cell_volume 95.021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.500 0.500 0.500 1.0
Hg Hg1 1 0.500 0.000 0.000 1.0
Hg Hg2 1 0.000 0.500 0.000 1.0
Hg Hg3 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
Na2O | 2.114311 | Pnnm | 58 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.312
_cell_length_b 5.049
_cell_length_c 3.630
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2O
_chemical_formula_sum 'Na4 O2'
_cell_volume 97.354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.203 0.824 0.500 1.0
Na Na1 1 0.297 0.324 0.000 1.0
Na Na2 1 0.703 0.676 0.000 1.0
Na Na3 1 0.797 0.176 0.500 1.0
O O4 1 0.000 0.000 0.000 1.0
O O5 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
MgV6O5F19 | 2.850857 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.451
_cell_length_b 5.367
_cell_length_c 15.582
_cell_angle_alpha 89.854
_cell_angle_beta 99.764
_cell_angle_gamma 88.577
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV6O5F19
_chemical_formula_sum 'Mg1 V6 O5 F19'
_cell_volume 449.038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.168 0.275 0.841 1.0
V V1 1 0.044 0.970 0.017 1.0
V V2 1 0.119 0.471 0.331 1.0
V V3 1 0.318 0.992 0.652 1.0
V V4 1 0.553 0.456 0.014 1.0
V V5 1 0.650 0.990 0.334 1.0
V V6 1 0.802 0.446 0.649 1.0
O O7 1 0.036 0.233 0.642 1.0
O O8 1 0.547 0.273 0.643 1.0
O O9 1 0.740 0.221 0.992 1.0
O O10 1 0.282 0.776 0.025 1.0
O O11 1 0.877 0.292 0.316 1.0
F F12 1 0.234 0.269 0.002 1.0
F F13 1 0.112 0.734 0.677 1.0
F F14 1 0.057 0.055 0.127 1.0
F F15 1 0.236 0.431 0.443 1.0
F F16 1 0.364 0.077 0.775 1.0
F F17 1 0.118 0.588 0.224 1.0
F F18 1 0.281 0.943 0.540 1.0
F F19 1 0.400 0.523 0.891 1.0
F F20 1 0.355 0.215 0.307 1.0
F F21 1 0.459 0.718 0.350 1.0
F F22 1 0.605 0.771 0.679 1.0
F F23 1 0.578 0.474 0.130 1.0
F F24 1 0.703 0.088 0.444 1.0
F F25 1 0.888 0.449 0.776 1.0
F F26 1 0.640 0.949 0.221 1.0
F F27 1 0.765 0.583 0.544 1.0
F F28 1 0.006 0.998 0.892 1.0
F F29 1 0.798 0.730 0.011 1.0
F F30 1 0.956 0.775 0.358 1.0
[/CIF]
| false |
LiCuPd2 | 8.947763 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.205
_cell_length_b 4.205
_cell_length_c 4.205
_cell_angle_alpha 59.996
_cell_angle_beta 59.996
_cell_angle_gamma 59.996
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPd2
_chemical_formula_sum 'Li1 Cu1 Pd2'
_cell_volume 52.580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.750 0.750 0.750 1.0
Cu Cu1 1 0.250 0.250 0.250 1.0
Pd Pd2 1 0.000 0.000 0.000 1.0
Pd Pd3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
TeMoWSeS2 | 5.135815 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.307
_cell_length_b 3.307
_cell_length_c 37.593
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWSeS2
_chemical_formula_sum 'Te2 Mo2 W2 Se2 S4'
_cell_volume 355.962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.333 0.667 0.043 1.0
Te Te1 1 0.333 0.667 0.145 1.0
Mo Mo2 1 0.000 0.000 0.094 1.0
Mo Mo3 1 0.333 0.667 0.282 1.0
W W4 1 0.000 0.000 0.470 1.0
W W5 1 0.333 0.667 0.658 1.0
Se Se6 1 0.000 0.000 0.702 1.0
Se Se7 1 0.000 0.000 0.613 1.0
S S8 1 0.000 0.000 0.322 1.0
S S9 1 0.333 0.667 0.429 1.0
S S10 1 0.333 0.667 0.510 1.0
S S11 1 0.000 0.000 0.241 1.0
[/CIF]
| false |
LiIO3 | 3.583388 | P4_2/n | 86 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.977
_cell_length_b 9.977
_cell_length_c 6.772
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIO3
_chemical_formula_sum 'Li8 I8 O24'
_cell_volume 674.130
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.500 1.0
Li Li1 1 0.000 0.000 0.000 1.0
Li Li2 1 0.750 0.750 0.250 1.0
Li Li3 1 0.500 0.500 0.000 1.0
Li Li4 1 0.250 0.250 0.250 1.0
Li Li5 1 0.750 0.250 0.750 1.0
Li Li6 1 0.250 0.750 0.750 1.0
Li Li7 1 0.000 0.000 0.500 1.0
I I8 1 0.716 0.011 0.146 1.0
I I9 1 0.216 0.511 0.354 1.0
I I10 1 0.284 0.989 0.146 1.0
I I11 1 0.784 0.489 0.354 1.0
I I12 1 0.011 0.284 0.854 1.0
I I13 1 0.511 0.784 0.646 1.0
I I14 1 0.489 0.216 0.646 1.0
I I15 1 0.989 0.716 0.854 1.0
O O16 1 0.192 0.080 0.952 1.0
O O17 1 0.920 0.192 0.048 1.0
O O18 1 0.121 0.596 0.794 1.0
O O19 1 0.621 0.096 0.706 1.0
O O20 1 0.971 0.168 0.656 1.0
O O21 1 0.692 0.580 0.548 1.0
O O22 1 0.471 0.668 0.844 1.0
O O23 1 0.832 0.971 0.344 1.0
O O24 1 0.529 0.332 0.844 1.0
O O25 1 0.379 0.904 0.706 1.0
O O26 1 0.029 0.832 0.656 1.0
O O27 1 0.080 0.808 0.048 1.0
O O28 1 0.404 0.121 0.206 1.0
O O29 1 0.596 0.879 0.206 1.0
O O30 1 0.420 0.692 0.452 1.0
O O31 1 0.168 0.029 0.344 1.0
O O32 1 0.096 0.379 0.294 1.0
O O33 1 0.332 0.471 0.156 1.0
O O34 1 0.879 0.404 0.794 1.0
O O35 1 0.808 0.920 0.952 1.0
O O36 1 0.668 0.529 0.156 1.0
O O37 1 0.308 0.420 0.548 1.0
O O38 1 0.580 0.308 0.452 1.0
O O39 1 0.904 0.621 0.294 1.0
[/CIF]
| false |
Li(HO)2 | 0.857906 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.218
_cell_length_b 3.218
_cell_length_c 7.655
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(HO)2
_chemical_formula_sum 'Li1 H2 O2'
_cell_volume 79.273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.000 1.0
H H1 1 0.500 0.500 0.354 1.0
H H2 1 0.500 0.500 0.646 1.0
O O3 1 0.500 0.500 0.228 1.0
O O4 1 0.500 0.500 0.772 1.0
[/CIF]
| false |
GdMnO3 | 7.546957 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.333
_cell_length_b 5.635
_cell_length_c 7.620
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMnO3
_chemical_formula_sum 'Gd4 Mn4 O12'
_cell_volume 228.993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.516 0.566 0.250 1.0
Gd Gd1 1 0.984 0.066 0.250 1.0
Gd Gd2 1 0.484 0.434 0.750 1.0
Gd Gd3 1 0.016 0.934 0.750 1.0
Mn Mn4 1 0.500 0.000 0.000 1.0
Mn Mn5 1 0.000 0.500 0.500 1.0
Mn Mn6 1 0.500 0.000 0.500 1.0
Mn Mn7 1 0.000 0.500 0.000 1.0
O O8 1 0.401 0.971 0.250 1.0
O O9 1 0.099 0.471 0.250 1.0
O O10 1 0.599 0.029 0.750 1.0
O O11 1 0.901 0.529 0.750 1.0
O O12 1 0.796 0.806 0.051 1.0
O O13 1 0.704 0.306 0.449 1.0
O O14 1 0.204 0.194 0.551 1.0
O O15 1 0.296 0.694 0.949 1.0
O O16 1 0.204 0.194 0.949 1.0
O O17 1 0.296 0.694 0.551 1.0
O O18 1 0.796 0.806 0.449 1.0
O O19 1 0.704 0.306 0.051 1.0
[/CIF]
| false |
NaLaS2 | 3.678502 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.331
_cell_length_b 7.331
_cell_length_c 7.331
_cell_angle_alpha 133.454
_cell_angle_beta 133.454
_cell_angle_gamma 67.943
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaS2
_chemical_formula_sum 'Na2 La2 S4'
_cell_volume 204.063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.000 0.000 0.000 1.0
Na Na1 1 0.750 0.250 0.500 1.0
La La2 1 0.250 0.750 0.500 1.0
La La3 1 0.500 0.500 0.000 1.0
S S4 1 0.487 0.987 0.500 1.0
S S5 1 0.013 0.513 0.500 1.0
S S6 1 0.737 0.737 0.000 1.0
S S7 1 0.263 0.263 0.000 1.0
[/CIF]
| false |
PbO | 8.373321 | P4_2/mmc | 131 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.640
_cell_length_b 3.640
_cell_length_c 6.681
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb2 O2'
_cell_volume 88.527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.000 0.000 0.750 1.0
Pb Pb1 1 0.000 0.000 0.250 1.0
O O2 1 0.000 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
K3FeO2 | 2.426071 | P4_12_12 | 92 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.192
_cell_length_b 6.192
_cell_length_c 14.647
_cell_angle_alpha 90.008
_cell_angle_beta 89.998
_cell_angle_gamma 89.916
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3FeO2
_chemical_formula_sum 'K12 Fe4 O8'
_cell_volume 561.634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.969 0.969 0.500 1.0
K K1 1 0.531 0.469 0.750 1.0
K K2 1 0.469 0.531 0.250 1.0
K K3 1 0.031 0.031 0.000 1.0
K K4 1 0.511 0.015 0.125 1.0
K K5 1 0.515 0.989 0.875 1.0
K K6 1 0.011 0.485 0.625 1.0
K K7 1 0.489 0.985 0.625 1.0
K K8 1 0.015 0.511 0.875 1.0
K K9 1 0.985 0.489 0.375 1.0
K K10 1 0.485 0.011 0.375 1.0
K K11 1 0.989 0.515 0.125 1.0
Fe Fe12 1 0.004 0.996 0.750 1.0
Fe Fe13 1 0.996 0.004 0.250 1.0
Fe Fe14 1 0.496 0.496 0.500 1.0
Fe Fe15 1 0.504 0.504 1.000 1.0
O O16 1 0.787 0.797 0.257 1.0
O O17 1 0.213 0.203 0.757 1.0
O O18 1 0.797 0.787 0.743 1.0
O O19 1 0.297 0.713 0.007 1.0
O O20 1 0.287 0.703 0.493 1.0
O O21 1 0.203 0.213 0.243 1.0
O O22 1 0.703 0.287 0.507 1.0
O O23 1 0.713 0.297 0.993 1.0
[/CIF]
| false |
Li4V3P8O29 | 2.548598 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.761
_cell_length_b 9.769
_cell_length_c 14.076
_cell_angle_alpha 90.035
_cell_angle_beta 90.065
_cell_angle_gamma 119.962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3P8O29
_chemical_formula_sum 'Li8 V6 P16 O58'
_cell_volume 1162.836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.904 0.668 0.057 1.0
Li Li1 1 0.768 0.097 0.058 1.0
Li Li2 1 0.331 0.233 0.056 1.0
Li Li3 1 0.686 0.913 0.443 1.0
Li Li4 1 0.321 0.093 0.562 1.0
Li Li5 1 0.086 0.774 0.441 1.0
Li Li6 1 0.224 0.319 0.446 1.0
Li Li7 1 0.005 0.004 0.992 1.0
V V8 1 0.568 0.002 0.248 1.0
V V9 1 0.432 0.994 0.756 1.0
V V10 1 0.570 0.570 0.750 1.0
V V11 1 0.436 0.436 0.248 1.0
V V12 1 1.000 0.565 0.251 1.0
V V13 1 0.001 0.434 0.748 1.0
P P14 1 0.914 0.688 0.841 1.0
P P15 1 0.770 0.685 0.343 1.0
P P16 1 0.916 0.231 0.343 1.0
P P17 1 0.666 0.334 0.128 1.0
P P18 1 0.663 0.331 0.631 1.0
P P19 1 0.778 0.089 0.841 1.0
P P20 1 0.683 0.912 0.658 1.0
P P21 1 0.314 0.227 0.842 1.0
P P22 1 0.692 0.775 0.157 1.0
P P23 1 0.321 0.090 0.343 1.0
P P24 1 0.225 0.915 0.160 1.0
P P25 1 0.336 0.668 0.370 1.0
P P26 1 0.332 0.662 0.870 1.0
P P27 1 0.089 0.772 0.658 1.0
P P28 1 0.229 0.318 0.660 1.0
P P29 1 0.084 0.309 0.157 1.0
O O30 1 0.009 0.766 0.567 1.0
O O31 1 0.916 0.663 0.341 1.0
O O32 1 0.786 0.777 0.073 1.0
O O33 1 0.742 0.657 0.832 1.0
O O34 1 0.914 0.531 0.828 1.0
O O35 1 0.810 0.489 0.166 1.0
O O36 1 0.905 0.382 0.322 1.0
O O37 1 0.998 0.207 0.073 1.0
O O38 1 0.916 0.261 0.832 1.0
O O39 1 0.657 0.475 0.678 1.0
O O40 1 0.618 0.523 0.321 1.0
O O41 1 0.815 0.340 0.676 1.0
O O42 1 0.651 0.331 0.022 1.0
O O43 1 0.661 0.334 0.526 1.0
O O44 1 0.677 0.190 0.167 1.0
O O45 1 0.469 0.383 0.829 1.0
O O46 1 0.509 0.325 0.173 1.0
O O47 1 0.746 0.085 0.339 1.0
O O48 1 0.795 0.001 0.749 1.0
O O49 1 0.754 0.993 0.568 1.0
O O50 1 0.786 0.015 0.931 1.0
O O51 1 0.619 0.090 0.828 1.0
O O52 1 0.515 0.179 0.672 1.0
O O53 1 0.662 0.916 0.159 1.0
O O54 1 0.481 0.102 0.322 1.0
O O55 1 0.337 0.256 0.339 1.0
O O56 1 0.793 0.795 0.252 1.0
O O57 1 0.753 0.762 0.430 1.0
O O58 1 0.239 0.239 0.571 1.0
O O59 1 0.657 0.742 0.667 1.0
O O60 1 0.524 0.905 0.680 1.0
O O61 1 0.346 0.086 0.832 1.0
O O62 1 0.487 0.815 0.330 1.0
O O63 1 0.382 0.914 0.171 1.0
O O64 1 0.214 0.006 0.078 1.0
O O65 1 0.247 0.005 0.434 1.0
O O66 1 0.204 0.992 0.257 1.0
O O67 1 0.259 0.918 0.663 1.0
O O68 1 0.481 0.665 0.825 1.0
O O69 1 0.531 0.618 0.172 1.0
O O70 1 0.332 0.814 0.826 1.0
O O71 1 0.332 0.667 0.975 1.0
O O72 1 0.335 0.655 0.475 1.0
O O73 1 0.187 0.672 0.331 1.0
O O74 1 0.381 0.477 0.677 1.0
O O75 1 0.332 0.515 0.324 1.0
O O76 1 0.083 0.743 0.162 1.0
O O77 1 0.002 0.795 0.749 1.0
O O78 1 0.988 0.774 0.931 1.0
O O79 1 0.096 0.620 0.678 1.0
O O80 1 0.184 0.517 0.824 1.0
O O81 1 0.086 0.466 0.169 1.0
O O82 1 0.257 0.338 0.161 1.0
O O83 1 0.226 0.211 0.932 1.0
O O84 1 0.205 0.206 0.751 1.0
O O85 1 0.085 0.342 0.664 1.0
O O86 1 0.006 0.242 0.429 1.0
O O87 1 0.001 0.206 0.251 1.0
[/CIF]
| true |
Sr2VFeAsO3 | 5.063296 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.014
_cell_length_b 4.016
_cell_length_c 16.477
_cell_angle_alpha 90.000
_cell_angle_beta 89.999
_cell_angle_gamma 89.998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VFeAsO3
_chemical_formula_sum 'Sr4 V2 Fe2 As2 O6'
_cell_volume 265.609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.250 0.250 0.799 1.0
Sr Sr1 1 0.750 0.750 0.201 1.0
Sr Sr2 1 0.250 0.250 0.580 1.0
Sr Sr3 1 0.750 0.750 0.420 1.0
V V4 1 0.750 0.750 0.688 1.0
V V5 1 0.250 0.250 0.312 1.0
Fe Fe6 1 0.250 0.750 0.000 1.0
Fe Fe7 1 0.750 0.250 0.000 1.0
As As8 1 0.750 0.750 0.900 1.0
As As9 1 0.250 0.250 0.100 1.0
O O10 1 0.750 0.750 0.567 1.0
O O11 1 0.250 0.250 0.433 1.0
O O12 1 0.250 0.750 0.703 1.0
O O13 1 0.750 0.250 0.703 1.0
O O14 1 0.750 0.250 0.297 1.0
O O15 1 0.250 0.750 0.297 1.0
[/CIF]
| false |
Yb3Pd | 9.136909 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.391
_cell_length_b 7.590
_cell_length_c 9.375
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Pd
_chemical_formula_sum 'Yb12 Pd4'
_cell_volume 454.742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.339 0.671 0.065 1.0
Yb Yb1 1 0.161 0.171 0.435 1.0
Yb Yb2 1 0.661 0.329 0.565 1.0
Yb Yb3 1 0.839 0.829 0.935 1.0
Yb Yb4 1 0.661 0.329 0.935 1.0
Yb Yb5 1 0.839 0.829 0.565 1.0
Yb Yb6 1 0.339 0.671 0.435 1.0
Yb Yb7 1 0.161 0.171 0.065 1.0
Yb Yb8 1 0.863 0.540 0.250 1.0
Yb Yb9 1 0.637 0.040 0.250 1.0
Yb Yb10 1 0.137 0.460 0.750 1.0
Yb Yb11 1 0.363 0.960 0.750 1.0
Pd Pd12 1 0.047 0.879 0.250 1.0
Pd Pd13 1 0.453 0.379 0.250 1.0
Pd Pd14 1 0.953 0.121 0.750 1.0
Pd Pd15 1 0.547 0.621 0.750 1.0
[/CIF]
| false |
BN | 1.630423 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.549
_cell_length_b 10.801
_cell_length_c 11.099
_cell_angle_alpha 91.222
_cell_angle_beta 88.932
_cell_angle_gamma 91.080
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B50 N50'
_cell_volume 1263.806
_cell_formula_units_Z 50
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.738 0.986 0.443 1.0
B B1 1 0.924 0.522 0.819 1.0
B B2 1 0.330 0.578 0.586 1.0
B B3 1 0.320 0.484 0.152 1.0
B B4 1 0.778 0.922 0.305 1.0
B B5 1 0.562 0.342 0.439 1.0
B B6 1 0.956 0.111 0.481 1.0
B B7 1 0.615 0.260 0.652 1.0
B B8 1 0.151 0.243 0.510 1.0
B B9 1 0.801 0.888 0.724 1.0
B B10 1 0.317 0.233 0.837 1.0
B B11 1 0.506 0.928 0.537 1.0
B B12 1 0.059 0.718 0.670 1.0
B B13 1 0.331 0.269 0.062 1.0
B B14 1 0.378 0.311 0.277 1.0
B B15 1 0.941 0.473 0.681 1.0
B B16 1 0.267 0.357 0.562 1.0
B B17 1 0.342 0.844 0.882 1.0
B B18 1 0.365 0.695 0.236 1.0
B B19 1 0.290 0.448 0.933 1.0
B B20 1 0.302 0.631 0.803 1.0
B B21 1 0.921 0.888 0.204 1.0
B B22 1 0.343 0.517 0.377 1.0
B B23 1 0.326 0.106 0.419 1.0
B B24 1 0.380 0.797 0.665 1.0
B B25 1 0.313 0.665 0.020 1.0
B B26 1 0.002 0.273 0.278 1.0
B B27 1 0.810 0.101 0.153 1.0
B B28 1 0.351 0.056 0.968 1.0
B B29 1 0.940 0.731 0.840 1.0
B B30 1 0.975 0.587 0.494 1.0
B B31 1 0.928 0.572 0.042 1.0
B B32 1 0.409 0.909 0.321 1.0
B B33 1 0.938 0.505 0.278 1.0
B B34 1 0.923 0.735 0.359 1.0
B B35 1 0.045 0.786 0.445 1.0
B B36 1 0.965 0.361 0.471 1.0
B B37 1 0.272 0.414 0.712 1.0
B B38 1 0.658 0.440 0.291 1.0
B B39 1 0.332 0.228 0.618 1.0
B B40 1 0.366 0.090 0.194 1.0
B B41 1 0.109 0.873 0.291 1.0
B B42 1 0.786 0.320 0.777 1.0
B B43 1 0.431 0.216 0.491 1.0
B B44 1 0.756 0.983 0.609 1.0
B B45 1 0.409 0.736 0.449 1.0
B B46 1 0.359 0.877 0.104 1.0
B B47 1 0.377 0.020 0.739 1.0
B B48 1 0.072 0.107 0.373 1.0
B B49 1 0.728 0.316 0.139 1.0
N N50 1 0.460 0.860 0.429 1.0
N N51 1 0.060 0.036 0.939 1.0
N N52 1 0.955 0.468 0.554 1.0
N N53 1 0.614 0.642 0.998 1.0
N N54 1 0.373 0.037 0.313 1.0
N N55 1 0.672 0.421 0.171 1.0
N N56 1 0.335 0.435 0.270 1.0
N N57 1 0.289 0.545 0.704 1.0
N N58 1 0.333 0.796 0.002 1.0
N N59 1 0.842 0.806 0.284 1.0
N N60 1 0.340 0.758 0.782 1.0
N N61 1 0.382 0.702 0.570 1.0
N N62 1 0.356 0.976 0.861 1.0
N N63 1 0.605 0.597 0.907 1.0
N N64 1 0.005 0.240 0.519 1.0
N N65 1 0.645 0.439 0.409 1.0
N N66 1 0.820 0.985 0.191 1.0
N N67 1 0.150 0.858 0.406 1.0
N N68 1 0.454 0.284 0.380 1.0
N N69 1 0.678 0.265 0.754 1.0
N N70 1 0.196 0.141 0.435 1.0
N N71 1 0.281 0.361 0.828 1.0
N N72 1 0.979 0.078 0.893 1.0
N N73 1 0.364 0.009 0.088 1.0
N N74 1 0.922 0.608 0.919 1.0
N N75 1 0.342 0.156 0.724 1.0
N N76 1 0.938 0.530 0.150 1.0
N N77 1 0.061 0.746 0.785 1.0
N N78 1 0.358 0.222 0.179 1.0
N N79 1 0.891 0.394 0.784 1.0
N N80 1 0.325 0.616 0.138 1.0
N N81 1 0.309 0.399 0.050 1.0
N N82 1 0.960 0.381 0.336 1.0
N N83 1 0.289 0.581 0.920 1.0
N N84 1 0.335 0.187 0.955 1.0
N N85 1 0.383 0.826 0.219 1.0
N N86 1 0.839 0.810 0.800 1.0
N N87 1 0.782 0.210 0.111 1.0
N N88 1 0.052 0.887 0.186 1.0
N N89 1 0.931 0.602 0.370 1.0
N N90 1 0.630 0.940 0.975 1.0
N N91 1 0.639 0.970 0.537 1.0
N N92 1 0.558 0.257 0.547 1.0
N N93 1 0.421 0.929 0.646 1.0
N N94 1 0.039 0.694 0.549 1.0
N N95 1 0.837 0.051 0.520 1.0
N N96 1 0.044 0.162 0.259 1.0
N N97 1 0.649 0.020 0.915 1.0
N N98 1 0.377 0.647 0.355 1.0
N N99 1 0.315 0.477 0.498 1.0
[/CIF]
| true |
Ag2B8O13 | 3.391399 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.898
_cell_length_b 10.664
_cell_length_c 12.039
_cell_angle_alpha 80.225
_cell_angle_beta 89.993
_cell_angle_gamma 89.991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2B8O13
_chemical_formula_sum 'Ag8 B32 O52'
_cell_volume 999.275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.915 0.464 0.863 1.0
Ag Ag1 1 0.915 0.964 0.637 1.0
Ag Ag2 1 0.617 0.312 0.609 1.0
Ag Ag3 1 0.610 0.802 0.929 1.0
Ag Ag4 1 0.390 0.198 0.073 1.0
Ag Ag5 1 0.390 0.698 0.428 1.0
Ag Ag6 1 0.085 0.036 0.363 1.0
Ag Ag7 1 0.085 0.536 0.138 1.0
B B8 1 0.996 0.278 0.341 1.0
B B9 1 0.996 0.778 0.159 1.0
B B10 1 0.862 0.237 0.586 1.0
B B11 1 0.875 0.435 0.405 1.0
B B12 1 0.862 0.738 0.914 1.0
B B13 1 0.761 0.111 0.082 1.0
B B14 1 0.875 0.935 0.095 1.0
B B15 1 0.703 0.042 0.510 1.0
B B16 1 0.761 0.611 0.418 1.0
B B17 1 0.673 0.305 0.051 1.0
B B18 1 0.703 0.542 0.990 1.0
B B19 1 0.603 0.102 0.893 1.0
B B20 1 0.673 0.805 0.450 1.0
B B21 1 0.603 0.604 0.607 1.0
B B22 1 0.558 0.452 0.186 1.0
B B23 1 0.442 0.048 0.686 1.0
B B24 1 0.559 0.952 0.314 1.0
B B25 1 0.441 0.548 0.814 1.0
B B26 1 0.397 0.397 0.393 1.0
B B27 1 0.327 0.196 0.550 1.0
B B28 1 0.397 0.897 0.107 1.0
B B29 1 0.297 0.458 0.011 1.0
B B30 1 0.327 0.695 0.950 1.0
B B31 1 0.239 0.389 0.582 1.0
B B32 1 0.297 0.959 0.489 1.0
B B33 1 0.125 0.065 0.905 1.0
B B34 1 0.239 0.889 0.918 1.0
B B35 1 0.138 0.262 0.086 1.0
B B36 1 0.125 0.565 0.595 1.0
B B37 1 0.138 0.762 0.414 1.0
B B38 1 0.004 0.222 0.841 1.0
B B39 1 0.004 0.722 0.659 1.0
O O40 1 0.942 0.200 0.463 1.0
O O41 1 0.963 0.398 0.312 1.0
O O42 1 0.916 0.256 0.756 1.0
O O43 1 0.846 0.051 0.140 1.0
O O44 1 0.942 0.700 0.037 1.0
O O45 1 0.963 0.898 0.188 1.0
O O46 1 0.916 0.756 0.744 1.0
O O47 1 0.829 0.362 0.537 1.0
O O48 1 0.846 0.550 0.360 1.0
O O49 1 0.757 0.145 0.598 1.0
O O50 1 0.756 0.233 0.122 1.0
O O51 1 0.829 0.862 0.964 1.0
O O52 1 0.677 0.040 0.980 1.0
O O53 1 0.734 0.424 0.973 1.0
O O54 1 0.756 0.645 0.902 1.0
O O55 1 0.756 0.733 0.378 1.0
O O56 1 0.612 0.055 0.407 1.0
O O57 1 0.678 0.541 0.521 1.0
O O58 1 0.734 0.924 0.527 1.0
O O59 1 0.602 0.229 0.916 1.0
O O60 1 0.592 0.336 0.180 1.0
O O61 1 0.612 0.555 0.093 1.0
O O62 1 0.530 0.024 0.788 1.0
O O63 1 0.602 0.729 0.584 1.0
O O64 1 0.592 0.836 0.319 1.0
O O65 1 0.530 0.525 0.713 1.0
O O66 1 0.470 0.475 0.288 1.0
O O67 1 0.408 0.164 0.681 1.0
O O68 1 0.397 0.271 0.416 1.0
O O69 1 0.470 0.975 0.212 1.0
O O70 1 0.388 0.445 0.908 1.0
O O71 1 0.408 0.664 0.820 1.0
O O72 1 0.398 0.771 0.084 1.0
O O73 1 0.266 0.076 0.473 1.0
O O74 1 0.323 0.460 0.480 1.0
O O75 1 0.388 0.945 0.592 1.0
O O76 1 0.244 0.267 0.622 1.0
O O77 1 0.244 0.355 0.098 1.0
O O78 1 0.266 0.576 0.027 1.0
O O79 1 0.322 0.960 0.020 1.0
O O80 1 0.171 0.138 0.036 1.0
O O81 1 0.244 0.767 0.878 1.0
O O82 1 0.244 0.855 0.402 1.0
O O83 1 0.154 0.450 0.640 1.0
O O84 1 0.171 0.638 0.464 1.0
O O85 1 0.084 0.244 0.256 1.0
O O86 1 0.037 0.102 0.812 1.0
O O87 1 0.058 0.300 0.963 1.0
O O88 1 0.154 0.949 0.860 1.0
O O89 1 0.084 0.744 0.244 1.0
O O90 1 0.037 0.602 0.688 1.0
O O91 1 0.058 0.800 0.537 1.0
[/CIF]
| true |
KBiS(ClO2)2 | 3.671307 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.433
_cell_length_b 7.502
_cell_length_c 15.559
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiS(ClO2)2
_chemical_formula_sum 'K4 Bi4 S4 Cl8 O16'
_cell_volume 750.907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.029 0.798 0.156 1.0
K K1 1 0.529 0.702 0.844 1.0
K K2 1 0.971 0.298 0.344 1.0
K K3 1 0.471 0.202 0.656 1.0
Bi Bi4 1 0.486 0.364 0.117 1.0
Bi Bi5 1 0.986 0.136 0.883 1.0
Bi Bi6 1 0.514 0.864 0.383 1.0
Bi Bi7 1 0.014 0.636 0.617 1.0
S S8 1 0.006 0.816 0.388 1.0
S S9 1 0.506 0.684 0.612 1.0
S S10 1 0.994 0.316 0.112 1.0
S S11 1 0.494 0.184 0.888 1.0
Cl Cl12 1 0.398 0.506 0.266 1.0
Cl Cl13 1 0.898 0.994 0.734 1.0
Cl Cl14 1 0.602 0.006 0.234 1.0
Cl Cl15 1 0.102 0.494 0.766 1.0
Cl Cl16 1 0.570 0.665 0.052 1.0
Cl Cl17 1 0.070 0.835 0.948 1.0
Cl Cl18 1 0.430 0.165 0.448 1.0
Cl Cl19 1 0.930 0.335 0.552 1.0
O O20 1 0.619 0.328 0.849 1.0
O O21 1 0.119 0.172 0.151 1.0
O O22 1 0.381 0.828 0.651 1.0
O O23 1 0.881 0.672 0.349 1.0
O O24 1 0.369 0.247 0.963 1.0
O O25 1 0.869 0.253 0.037 1.0
O O26 1 0.631 0.747 0.537 1.0
O O27 1 0.131 0.753 0.463 1.0
O O28 1 0.343 0.106 0.824 1.0
O O29 1 0.843 0.394 0.176 1.0
O O30 1 0.657 0.606 0.676 1.0
O O31 1 0.157 0.894 0.324 1.0
O O32 1 0.642 0.038 0.915 1.0
O O33 1 0.142 0.462 0.085 1.0
O O34 1 0.358 0.538 0.585 1.0
O O35 1 0.858 0.962 0.415 1.0
[/CIF]
| false |
FeAgTe2 | 7.942871 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.137
_cell_length_b 4.137
_cell_length_c 5.910
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAgTe2
_chemical_formula_sum 'Fe1 Ag1 Te2'
_cell_volume 87.578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.000 0.000 1.0
Ag Ag1 1 0.000 0.000 0.500 1.0
Te Te2 1 0.667 0.333 0.197 1.0
Te Te3 1 0.333 0.667 0.803 1.0
[/CIF]
| false |
Co3OF5 | 4.511797 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.714
_cell_length_b 4.718
_cell_length_c 9.526
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 211.839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.783 0.029 0.000 1.0
Co Co1 1 0.753 0.989 0.339 1.0
Co Co2 1 0.753 0.989 0.661 1.0
Co Co3 1 0.247 0.489 0.161 1.0
Co Co4 1 0.247 0.489 0.839 1.0
Co Co5 1 0.217 0.529 0.500 1.0
O O6 1 0.948 0.796 0.500 1.0
O O7 1 0.052 0.296 0.000 1.0
F F8 1 0.947 0.803 0.165 1.0
F F9 1 0.947 0.803 0.835 1.0
F F10 1 0.053 0.303 0.335 1.0
F F11 1 0.053 0.303 0.665 1.0
F F12 1 0.441 0.690 0.667 1.0
F F13 1 0.467 0.711 0.000 1.0
F F14 1 0.441 0.690 0.333 1.0
F F15 1 0.559 0.190 0.167 1.0
F F16 1 0.559 0.190 0.833 1.0
F F17 1 0.533 0.211 0.500 1.0
[/CIF]
| false |
Rb2UCr2O10 | 4.196963 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.096
_cell_length_b 10.348
_cell_length_c 13.736
_cell_angle_alpha 102.731
_cell_angle_beta 106.529
_cell_angle_gamma 94.057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2UCr2O10
_chemical_formula_sum 'Rb8 U4 Cr8 O40'
_cell_volume 1065.019
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.943 0.504 0.669 1.0
Rb Rb1 1 0.057 0.496 0.331 1.0
Rb Rb2 1 0.369 0.240 0.492 1.0
Rb Rb3 1 0.631 0.760 0.508 1.0
Rb Rb4 1 0.054 0.316 0.972 1.0
Rb Rb5 1 0.946 0.684 0.028 1.0
Rb Rb6 1 0.656 0.956 0.859 1.0
Rb Rb7 1 0.344 0.044 0.141 1.0
U U8 1 0.176 0.895 0.580 1.0
U U9 1 0.824 0.105 0.420 1.0
U U10 1 0.392 0.655 0.945 1.0
U U11 1 0.608 0.345 0.055 1.0
Cr Cr12 1 0.114 0.903 0.844 1.0
Cr Cr13 1 0.886 0.097 0.156 1.0
Cr Cr14 1 0.394 0.614 0.655 1.0
Cr Cr15 1 0.606 0.386 0.345 1.0
Cr Cr16 1 0.389 0.636 0.172 1.0
Cr Cr17 1 0.611 0.364 0.828 1.0
Cr Cr18 1 0.125 0.854 0.337 1.0
Cr Cr19 1 0.875 0.146 0.663 1.0
O O20 1 0.245 0.782 0.426 1.0
O O21 1 0.755 0.218 0.574 1.0
O O22 1 0.342 0.756 0.108 1.0
O O23 1 0.658 0.244 0.892 1.0
O O24 1 0.392 0.770 0.638 1.0
O O25 1 0.608 0.230 0.362 1.0
O O26 1 0.177 0.560 0.909 1.0
O O27 1 0.823 0.440 0.091 1.0
O O28 1 0.480 0.541 0.088 1.0
O O29 1 0.520 0.459 0.912 1.0
O O30 1 0.275 0.846 0.925 1.0
O O31 1 0.725 0.154 0.075 1.0
O O32 1 0.005 0.758 0.555 1.0
O O33 1 0.995 0.242 0.445 1.0
O O34 1 0.190 0.944 0.751 1.0
O O35 1 0.810 0.056 0.249 1.0
O O36 1 0.605 0.753 0.982 1.0
O O37 1 0.395 0.247 0.018 1.0
O O38 1 0.029 0.952 0.415 1.0
O O39 1 0.971 0.048 0.585 1.0
O O40 1 0.346 0.029 0.600 1.0
O O41 1 0.654 0.971 0.400 1.0
O O42 1 0.059 0.031 0.911 1.0
O O43 1 0.941 0.969 0.089 1.0
O O44 1 0.576 0.567 0.646 1.0
O O45 1 0.424 0.433 0.354 1.0
O O46 1 0.370 0.621 0.774 1.0
O O47 1 0.630 0.379 0.226 1.0
O O48 1 0.235 0.513 0.565 1.0
O O49 1 0.765 0.487 0.435 1.0
O O50 1 0.211 0.552 0.170 1.0
O O51 1 0.789 0.448 0.830 1.0
O O52 1 0.520 0.689 0.288 1.0
O O53 1 0.480 0.311 0.712 1.0
O O54 1 0.947 0.787 0.792 1.0
O O55 1 0.053 0.213 0.208 1.0
O O56 1 0.985 0.742 0.244 1.0
O O57 1 0.015 0.258 0.756 1.0
O O58 1 0.242 0.945 0.293 1.0
O O59 1 0.758 0.055 0.707 1.0
[/CIF]
| true |
ThGa2 | 9.265972 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.235
_cell_length_b 4.235
_cell_length_c 4.286
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa2
_chemical_formula_sum 'Th1 Ga2'
_cell_volume 66.573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.000 0.000 0.000 1.0
Ga Ga1 1 0.333 0.667 0.500 1.0
Ga Ga2 1 0.667 0.333 0.500 1.0
[/CIF]
| false |
Li4TaN3 | 5.014852 | Ibca | 73 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.881
_cell_length_b 8.881
_cell_length_c 8.881
_cell_angle_alpha 148.114
_cell_angle_beta 114.034
_cell_angle_gamma 75.143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TaN3
_chemical_formula_sum 'Li16 Ta4 N12'
_cell_volume 332.094
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.879 0.938 0.989 1.0
Li Li1 1 0.620 0.609 0.059 1.0
Li Li2 1 0.050 0.562 0.441 1.0
Li Li3 1 0.450 0.891 0.511 1.0
Li Li4 1 0.121 0.062 0.011 1.0
Li Li5 1 0.380 0.391 0.941 1.0
Li Li6 1 0.950 0.438 0.559 1.0
Li Li7 1 0.550 0.109 0.489 1.0
Li Li8 1 0.476 0.226 0.250 1.0
Li Li9 1 0.024 0.274 0.750 1.0
Li Li10 1 0.524 0.774 0.750 1.0
Li Li11 1 0.976 0.726 0.250 1.0
Li Li12 1 0.250 0.658 0.408 1.0
Li Li13 1 0.750 0.842 0.092 1.0
Li Li14 1 0.750 0.342 0.592 1.0
Li Li15 1 0.250 0.158 0.908 1.0
Ta Ta16 1 0.669 0.419 0.250 1.0
Ta Ta17 1 0.831 0.081 0.750 1.0
Ta Ta18 1 0.331 0.581 0.750 1.0
Ta Ta19 1 0.169 0.919 0.250 1.0
N N20 1 0.867 0.750 0.617 1.0
N N21 1 0.633 0.250 0.883 1.0
N N22 1 0.133 0.250 0.383 1.0
N N23 1 0.367 0.750 0.117 1.0
N N24 1 0.461 0.518 0.307 1.0
N N25 1 0.039 0.346 0.058 1.0
N N26 1 0.788 0.982 0.442 1.0
N N27 1 0.712 0.154 0.193 1.0
N N28 1 0.539 0.482 0.693 1.0
N N29 1 0.961 0.654 0.942 1.0
N N30 1 0.212 0.018 0.558 1.0
N N31 1 0.288 0.846 0.807 1.0
[/CIF]
| false |
KFe3As4(HO8)2 | 3.569618 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.266
_cell_length_b 10.266
_cell_length_c 11.138
_cell_angle_alpha 80.143
_cell_angle_beta 80.143
_cell_angle_gamma 38.024
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFe3As4(HO8)2
_chemical_formula_sum 'K2 Fe6 As8 H4 O32'
_cell_volume 711.109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.162 0.838 0.250 1.0
K K1 1 0.838 0.162 0.750 1.0
Fe Fe2 1 0.500 0.000 0.500 1.0
Fe Fe3 1 0.000 0.500 0.000 1.0
Fe Fe4 1 0.331 0.368 0.225 1.0
Fe Fe5 1 0.632 0.669 0.275 1.0
Fe Fe6 1 0.669 0.632 0.775 1.0
Fe Fe7 1 0.368 0.331 0.725 1.0
As As8 1 0.582 0.259 0.448 1.0
As As9 1 0.741 0.418 0.052 1.0
As As10 1 0.418 0.741 0.552 1.0
As As11 1 0.259 0.582 0.948 1.0
As As12 1 0.179 0.215 0.270 1.0
As As13 1 0.785 0.821 0.230 1.0
As As14 1 0.821 0.785 0.730 1.0
As As15 1 0.215 0.179 0.770 1.0
H H16 1 0.796 0.277 0.403 1.0
H H17 1 0.723 0.204 0.097 1.0
H H18 1 0.204 0.723 0.597 1.0
H H19 1 0.277 0.796 0.903 1.0
O O20 1 0.412 0.426 0.334 1.0
O O21 1 0.574 0.588 0.166 1.0
O O22 1 0.588 0.574 0.666 1.0
O O23 1 0.426 0.412 0.834 1.0
O O24 1 0.669 0.032 0.465 1.0
O O25 1 0.968 0.331 0.035 1.0
O O26 1 0.331 0.968 0.535 1.0
O O27 1 0.032 0.669 0.965 1.0
O O28 1 0.470 0.386 0.581 1.0
O O29 1 0.614 0.530 0.919 1.0
O O30 1 0.530 0.614 0.419 1.0
O O31 1 0.386 0.470 0.081 1.0
O O32 1 0.822 0.160 0.410 1.0
O O33 1 0.840 0.178 0.090 1.0
O O34 1 0.178 0.840 0.590 1.0
O O35 1 0.160 0.822 0.910 1.0
O O36 1 0.326 0.966 0.252 1.0
O O37 1 0.034 0.674 0.248 1.0
O O38 1 0.674 0.034 0.748 1.0
O O39 1 0.966 0.326 0.752 1.0
O O40 1 0.925 0.367 0.315 1.0
O O41 1 0.633 0.075 0.185 1.0
O O42 1 0.075 0.633 0.685 1.0
O O43 1 0.367 0.925 0.815 1.0
O O44 1 0.287 0.234 0.363 1.0
O O45 1 0.766 0.713 0.137 1.0
O O46 1 0.713 0.766 0.637 1.0
O O47 1 0.234 0.287 0.863 1.0
O O48 1 0.205 0.320 0.139 1.0
O O49 1 0.680 0.795 0.361 1.0
O O50 1 0.795 0.680 0.861 1.0
O O51 1 0.320 0.205 0.639 1.0
[/CIF]
| false |
LaCuSeO | 6.758638 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.070
_cell_length_b 4.070
_cell_length_c 8.825
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuSeO
_chemical_formula_sum 'La2 Cu2 Se2 O2'
_cell_volume 146.143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.000 0.500 0.860 1.0
La La1 1 0.500 0.000 0.140 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Se Se4 1 0.000 0.500 0.331 1.0
Se Se5 1 0.500 0.000 0.669 1.0
O O6 1 0.500 0.500 0.000 1.0
O O7 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
K4MoS3O14 | 2.587819 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.850
_cell_length_b 10.774
_cell_length_c 17.375
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4MoS3O14
_chemical_formula_sum 'K16 Mo4 S12 O56'
_cell_volume 1469.487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.061 0.257 0.090 1.0
K K1 1 0.239 0.890 0.111 1.0
K K2 1 0.261 0.390 0.889 1.0
K K3 1 0.739 0.610 0.111 1.0
K K4 1 0.439 0.757 0.590 1.0
K K5 1 0.561 0.243 0.090 1.0
K K6 1 0.061 0.257 0.410 1.0
K K7 1 0.939 0.743 0.910 1.0
K K8 1 0.561 0.243 0.410 1.0
K K9 1 0.261 0.390 0.611 1.0
K K10 1 0.739 0.610 0.389 1.0
K K11 1 0.239 0.890 0.389 1.0
K K12 1 0.761 0.110 0.889 1.0
K K13 1 0.939 0.743 0.590 1.0
K K14 1 0.439 0.757 0.910 1.0
K K15 1 0.761 0.110 0.611 1.0
Mo Mo16 1 0.675 0.933 0.250 1.0
Mo Mo17 1 0.825 0.433 0.750 1.0
Mo Mo18 1 0.325 0.067 0.750 1.0
Mo Mo19 1 0.175 0.567 0.250 1.0
S S20 1 0.265 0.560 0.065 1.0
S S21 1 0.735 0.440 0.565 1.0
S S22 1 0.380 0.098 0.250 1.0
S S23 1 0.880 0.402 0.250 1.0
S S24 1 0.265 0.560 0.435 1.0
S S25 1 0.765 0.940 0.435 1.0
S S26 1 0.235 0.060 0.565 1.0
S S27 1 0.735 0.440 0.935 1.0
S S28 1 0.620 0.902 0.750 1.0
S S29 1 0.235 0.060 0.935 1.0
S S30 1 0.765 0.940 0.065 1.0
S S31 1 0.120 0.598 0.750 1.0
O O32 1 0.934 0.636 0.750 1.0
O O33 1 0.666 0.899 0.998 1.0
O O34 1 0.795 0.363 0.321 1.0
O O35 1 0.132 0.553 0.366 1.0
O O36 1 0.295 0.137 0.179 1.0
O O37 1 0.368 0.053 0.634 1.0
O O38 1 0.104 0.152 0.587 1.0
O O39 1 0.566 0.136 0.250 1.0
O O40 1 0.166 0.601 0.998 1.0
O O41 1 0.896 0.848 0.087 1.0
O O42 1 0.896 0.848 0.413 1.0
O O43 1 0.868 0.447 0.866 1.0
O O44 1 0.368 0.053 0.866 1.0
O O45 1 0.705 0.863 0.821 1.0
O O46 1 0.295 0.137 0.321 1.0
O O47 1 0.692 0.773 0.250 1.0
O O48 1 0.632 0.947 0.134 1.0
O O49 1 0.795 0.363 0.179 1.0
O O50 1 0.604 0.348 0.913 1.0
O O51 1 0.705 0.863 0.679 1.0
O O52 1 0.132 0.553 0.134 1.0
O O53 1 0.396 0.954 0.250 1.0
O O54 1 0.834 0.399 0.002 1.0
O O55 1 0.632 0.947 0.366 1.0
O O56 1 0.333 0.433 0.056 1.0
O O57 1 0.604 0.348 0.587 1.0
O O58 1 0.167 0.933 0.944 1.0
O O59 1 0.833 0.067 0.056 1.0
O O60 1 0.381 0.511 0.250 1.0
O O61 1 0.666 0.899 0.502 1.0
O O62 1 0.396 0.652 0.087 1.0
O O63 1 0.166 0.601 0.502 1.0
O O64 1 0.205 0.637 0.679 1.0
O O65 1 0.619 0.489 0.750 1.0
O O66 1 0.334 0.101 0.002 1.0
O O67 1 0.119 0.011 0.750 1.0
O O68 1 0.308 0.227 0.750 1.0
O O69 1 0.808 0.273 0.750 1.0
O O70 1 0.205 0.637 0.821 1.0
O O71 1 0.334 0.101 0.498 1.0
O O72 1 0.896 0.546 0.250 1.0
O O73 1 0.167 0.933 0.556 1.0
O O74 1 0.667 0.567 0.944 1.0
O O75 1 0.192 0.727 0.250 1.0
O O76 1 0.667 0.567 0.556 1.0
O O77 1 0.104 0.454 0.750 1.0
O O78 1 0.066 0.364 0.250 1.0
O O79 1 0.396 0.652 0.413 1.0
O O80 1 0.868 0.447 0.634 1.0
O O81 1 0.104 0.152 0.913 1.0
O O82 1 0.434 0.864 0.750 1.0
O O83 1 0.881 0.989 0.250 1.0
O O84 1 0.604 0.046 0.750 1.0
O O85 1 0.833 0.067 0.444 1.0
O O86 1 0.333 0.433 0.444 1.0
O O87 1 0.834 0.399 0.498 1.0
[/CIF]
| true |
Li2SbP(OF3)2 | 2.721113 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.087
_cell_length_b 7.871
_cell_length_c 8.172
_cell_angle_alpha 88.157
_cell_angle_beta 85.617
_cell_angle_gamma 77.787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbP(OF3)2
_chemical_formula_sum 'Li4 Sb2 P2 O4 F12'
_cell_volume 381.530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.927 0.386 0.956 1.0
Li Li1 1 0.707 0.064 0.419 1.0
Li Li2 1 0.301 0.915 0.590 1.0
Li Li3 1 0.103 0.647 0.415 1.0
Sb Sb4 1 0.588 0.740 0.214 1.0
Sb Sb5 1 0.430 0.241 0.768 1.0
P P6 1 0.757 0.813 0.791 1.0
P P7 1 0.223 0.197 0.231 1.0
O O8 1 0.737 0.833 0.973 1.0
O O9 1 0.585 0.917 0.686 1.0
O O10 1 0.433 0.075 0.280 1.0
O O11 1 0.173 0.227 0.056 1.0
F F12 1 0.865 0.826 0.392 1.0
F F13 1 0.786 0.616 0.748 1.0
F F14 1 0.011 0.143 0.326 1.0
F F15 1 0.765 0.497 0.152 1.0
F F16 1 0.726 0.294 0.859 1.0
F F17 1 0.590 0.272 0.547 1.0
F F18 1 0.356 0.725 0.445 1.0
F F19 1 0.325 0.705 0.101 1.0
F F20 1 0.224 0.476 0.763 1.0
F F21 1 0.997 0.844 0.727 1.0
F F22 1 0.206 0.380 0.315 1.0
F F23 1 0.200 0.150 0.622 1.0
[/CIF]
| false |
La2CoRuO6 | 7.408387 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.476
_cell_length_b 5.648
_cell_length_c 7.738
_cell_angle_alpha 89.999
_cell_angle_beta 90.443
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CoRuO6
_chemical_formula_sum 'La4 Co2 Ru2 O12'
_cell_volume 239.300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.011 0.455 0.250 1.0
La La1 1 0.989 0.545 0.750 1.0
La La2 1 0.489 0.955 0.250 1.0
La La3 1 0.511 0.045 0.750 1.0
Co Co4 1 0.500 0.500 1.000 1.0
Co Co5 1 0.000 0.000 0.500 1.0
Ru Ru6 1 0.000 0.000 0.000 1.0
Ru Ru7 1 0.500 0.500 0.500 1.0
O O8 1 0.296 0.212 0.041 1.0
O O9 1 0.704 0.788 0.959 1.0
O O10 1 0.204 0.712 0.459 1.0
O O11 1 0.796 0.288 0.541 1.0
O O12 1 0.212 0.701 0.043 1.0
O O13 1 0.788 0.299 0.957 1.0
O O14 1 0.288 0.201 0.457 1.0
O O15 1 0.712 0.799 0.543 1.0
O O16 1 0.920 0.021 0.253 1.0
O O17 1 0.080 0.979 0.747 1.0
O O18 1 0.580 0.521 0.247 1.0
O O19 1 0.420 0.479 0.753 1.0
[/CIF]
| false |
K(FeAs)2 | 5.13116 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.616
_cell_length_b 3.616
_cell_length_c 7.872
_cell_angle_alpha 103.315
_cell_angle_beta 103.315
_cell_angle_gamma 90.039
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(FeAs)2
_chemical_formula_sum 'K1 Fe2 As2'
_cell_volume 97.290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.000 0.000 0.000 1.0
Fe Fe1 1 0.250 0.750 0.500 1.0
Fe Fe2 1 0.750 0.250 0.500 1.0
As As3 1 0.646 0.646 0.292 1.0
As As4 1 0.354 0.354 0.708 1.0
[/CIF]
| false |
PuPt3 | 19.964905 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.102
_cell_length_b 4.101
_cell_length_c 4.101
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuPt3
_chemical_formula_sum 'Pu1 Pt3'
_cell_volume 68.971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.000 0.000 0.000 1.0
Pt Pt1 1 0.000 0.500 0.500 1.0
Pt Pt2 1 0.500 0.500 0.000 1.0
Pt Pt3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
TcBr4 | 4.502535 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.415
_cell_length_b 12.622
_cell_length_c 15.217
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcBr4
_chemical_formula_sum 'Tc8 Br32'
_cell_volume 1232.137
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.401 0.630 0.180 1.0
Tc Tc1 1 0.599 0.370 0.820 1.0
Tc Tc2 1 0.901 0.870 0.820 1.0
Tc Tc3 1 0.599 0.130 0.320 1.0
Tc Tc4 1 0.401 0.870 0.680 1.0
Tc Tc5 1 0.099 0.130 0.180 1.0
Tc Tc6 1 0.901 0.630 0.320 1.0
Tc Tc7 1 0.099 0.370 0.680 1.0
Br Br8 1 0.273 0.483 0.807 1.0
Br Br9 1 0.753 0.988 0.927 1.0
Br Br10 1 0.548 0.753 0.572 1.0
Br Br11 1 0.075 0.743 0.193 1.0
Br Br12 1 0.753 0.512 0.427 1.0
Br Br13 1 0.247 0.488 0.573 1.0
Br Br14 1 0.048 0.747 0.428 1.0
Br Br15 1 0.247 0.012 0.073 1.0
Br Br16 1 0.925 0.243 0.307 1.0
Br Br17 1 0.952 0.253 0.572 1.0
Br Br18 1 0.925 0.257 0.807 1.0
Br Br19 1 0.075 0.757 0.693 1.0
Br Br20 1 0.727 0.517 0.193 1.0
Br Br21 1 0.452 0.253 0.928 1.0
Br Br22 1 0.575 0.743 0.307 1.0
Br Br23 1 0.253 0.512 0.073 1.0
Br Br24 1 0.425 0.243 0.193 1.0
Br Br25 1 0.452 0.247 0.428 1.0
Br Br26 1 0.227 0.983 0.807 1.0
Br Br27 1 0.548 0.747 0.072 1.0
Br Br28 1 0.048 0.753 0.928 1.0
Br Br29 1 0.747 0.012 0.427 1.0
Br Br30 1 0.952 0.247 0.072 1.0
Br Br31 1 0.273 0.017 0.307 1.0
Br Br32 1 0.773 0.483 0.693 1.0
Br Br33 1 0.575 0.757 0.807 1.0
Br Br34 1 0.727 0.983 0.693 1.0
Br Br35 1 0.773 0.017 0.193 1.0
Br Br36 1 0.227 0.517 0.307 1.0
Br Br37 1 0.253 0.988 0.573 1.0
Br Br38 1 0.747 0.488 0.927 1.0
Br Br39 1 0.425 0.257 0.693 1.0
[/CIF]
| false |
NaBe2Tl3F8 | 5.937979 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.863
_cell_length_b 5.863
_cell_length_c 7.574
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBe2Tl3F8
_chemical_formula_sum 'Na1 Be2 Tl3 F8'
_cell_volume 225.438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.000 0.000 0.500 1.0
Be Be1 1 0.333 0.667 0.233 1.0
Be Be2 1 0.667 0.333 0.767 1.0
Tl Tl3 1 0.333 0.667 0.688 1.0
Tl Tl4 1 0.667 0.333 0.312 1.0
Tl Tl5 1 0.000 0.000 0.000 1.0
F F6 1 0.333 0.667 0.029 1.0
F F7 1 0.667 0.333 0.971 1.0
F F8 1 0.187 0.813 0.307 1.0
F F9 1 0.813 0.187 0.693 1.0
F F10 1 0.187 0.373 0.307 1.0
F F11 1 0.813 0.627 0.693 1.0
F F12 1 0.627 0.813 0.307 1.0
F F13 1 0.373 0.187 0.693 1.0
[/CIF]
| false |
Cs2HgSe | 0.501572 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.584
_cell_length_b 13.584
_cell_length_c 13.584
_cell_angle_alpha 120.915
_cell_angle_beta 116.195
_cell_angle_gamma 92.568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgSe
_chemical_formula_sum 'Cs2 Hg1 Se1'
_cell_volume 1805.509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.786 0.000 0.786 1.0
Cs Cs1 1 0.214 0.000 0.214 1.0
Hg Hg2 1 0.500 0.000 0.500 1.0
Se Se3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
RbMnPO4 | 3.323462 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.524
_cell_length_b 9.098
_cell_length_c 9.360
_cell_angle_alpha 90.350
_cell_angle_beta 89.998
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnPO4
_chemical_formula_sum 'Rb4 Mn4 P4 O16'
_cell_volume 470.417
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.879 0.994 0.800 1.0
Rb Rb1 1 0.379 0.006 0.200 1.0
Rb Rb2 1 0.410 0.511 0.310 1.0
Rb Rb3 1 0.910 0.489 0.690 1.0
Mn Mn4 1 0.411 0.673 0.907 1.0
Mn Mn5 1 0.358 0.160 0.568 1.0
Mn Mn6 1 0.911 0.327 0.093 1.0
Mn Mn7 1 0.858 0.840 0.432 1.0
P P8 1 0.401 0.793 0.573 1.0
P P9 1 0.901 0.207 0.427 1.0
P P10 1 0.409 0.298 0.900 1.0
P P11 1 0.909 0.702 0.100 1.0
O O12 1 0.183 0.735 0.072 1.0
O O13 1 0.683 0.265 0.928 1.0
O O14 1 0.811 0.811 0.214 1.0
O O15 1 0.311 0.189 0.786 1.0
O O16 1 0.680 0.264 0.512 1.0
O O17 1 0.180 0.736 0.488 1.0
O O18 1 0.623 0.691 0.545 1.0
O O19 1 0.123 0.309 0.455 1.0
O O20 1 0.378 0.458 0.846 1.0
O O21 1 0.878 0.542 0.154 1.0
O O22 1 0.837 0.195 0.266 1.0
O O23 1 0.337 0.805 0.734 1.0
O O24 1 0.766 0.724 0.957 1.0
O O25 1 0.266 0.276 0.043 1.0
O O26 1 0.990 0.053 0.483 1.0
O O27 1 0.490 0.947 0.517 1.0
[/CIF]
| false |
Na3AuF6 | 3.929633 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.101
_cell_length_b 6.101
_cell_length_c 6.101
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AuF6
_chemical_formula_sum 'Na3 Au1 F6'
_cell_volume 160.545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.750 0.750 0.750 1.0
Na Na1 1 0.250 0.250 0.250 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Au Au3 1 0.000 0.000 0.000 1.0
F F4 1 0.754 0.246 0.246 1.0
F F5 1 0.246 0.246 0.754 1.0
F F6 1 0.246 0.754 0.754 1.0
F F7 1 0.246 0.754 0.246 1.0
F F8 1 0.754 0.246 0.754 1.0
F F9 1 0.754 0.754 0.246 1.0
[/CIF]
| false |
U(HO2)2 | 6.556195 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.622
_cell_length_b 5.622
_cell_length_c 6.953
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 135.511
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(HO2)2
_chemical_formula_sum 'U2 H4 O8'
_cell_volume 154.014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.500 0.500 0.500 1.0
U U1 1 0.000 0.000 0.000 1.0
H H2 1 0.836 0.164 0.634 1.0
H H3 1 0.164 0.836 0.366 1.0
H H4 1 0.664 0.336 0.134 1.0
H H5 1 0.336 0.664 0.866 1.0
O O6 1 0.663 0.337 0.595 1.0
O O7 1 0.337 0.663 0.405 1.0
O O8 1 0.837 0.163 0.095 1.0
O O9 1 0.163 0.837 0.905 1.0
O O10 1 0.931 0.069 0.648 1.0
O O11 1 0.069 0.931 0.352 1.0
O O12 1 0.569 0.431 0.148 1.0
O O13 1 0.431 0.569 0.852 1.0
[/CIF]
| false |
Pr3Ga5O12 | 6.244263 | Ia-3d | 230 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.000
_cell_length_b 11.000
_cell_length_c 11.000
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ga5O12
_chemical_formula_sum 'Pr12 Ga20 O48'
_cell_volume 1024.716
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.250 0.375 0.125 1.0
Pr Pr1 1 0.750 0.625 0.875 1.0
Pr Pr2 1 0.750 0.125 0.375 1.0
Pr Pr3 1 0.125 0.250 0.375 1.0
Pr Pr4 1 0.375 0.750 0.125 1.0
Pr Pr5 1 0.250 0.875 0.625 1.0
Pr Pr6 1 0.875 0.750 0.625 1.0
Pr Pr7 1 0.625 0.250 0.875 1.0
Pr Pr8 1 0.375 0.125 0.250 1.0
Pr Pr9 1 0.625 0.875 0.750 1.0
Pr Pr10 1 0.125 0.375 0.750 1.0
Pr Pr11 1 0.875 0.625 0.250 1.0
Ga Ga12 1 0.250 0.625 0.375 1.0
Ga Ga13 1 0.750 0.375 0.625 1.0
Ga Ga14 1 0.750 0.875 0.125 1.0
Ga Ga15 1 0.375 0.250 0.625 1.0
Ga Ga16 1 0.625 0.750 0.375 1.0
Ga Ga17 1 0.250 0.125 0.875 1.0
Ga Ga18 1 0.125 0.750 0.875 1.0
Ga Ga19 1 0.875 0.250 0.125 1.0
Ga Ga20 1 0.625 0.375 0.250 1.0
Ga Ga21 1 0.375 0.625 0.750 1.0
Ga Ga22 1 0.875 0.125 0.750 1.0
Ga Ga23 1 0.125 0.875 0.250 1.0
Ga Ga24 1 0.000 0.000 0.000 1.0
Ga Ga25 1 0.500 0.000 0.500 1.0
Ga Ga26 1 0.000 0.500 0.500 1.0
Ga Ga27 1 0.500 0.000 0.000 1.0
Ga Ga28 1 0.500 0.500 0.000 1.0
Ga Ga29 1 0.500 0.500 0.500 1.0
Ga Ga30 1 0.000 0.000 0.500 1.0
Ga Ga31 1 0.000 0.500 0.000 1.0
O O32 1 0.478 0.382 0.299 1.0
O O33 1 0.522 0.618 0.701 1.0
O O34 1 0.582 0.179 0.201 1.0
O O35 1 0.918 0.118 0.596 1.0
O O36 1 0.299 0.478 0.382 1.0
O O37 1 0.321 0.918 0.299 1.0
O O38 1 0.418 0.821 0.799 1.0
O O39 1 0.082 0.882 0.404 1.0
O O40 1 0.701 0.522 0.618 1.0
O O41 1 0.679 0.082 0.701 1.0
O O42 1 0.022 0.321 0.904 1.0
O O43 1 0.201 0.582 0.179 1.0
O O44 1 0.118 0.022 0.201 1.0
O O45 1 0.978 0.679 0.096 1.0
O O46 1 0.799 0.418 0.821 1.0
O O47 1 0.882 0.978 0.799 1.0
O O48 1 0.596 0.918 0.118 1.0
O O49 1 0.179 0.478 0.596 1.0
O O50 1 0.404 0.082 0.882 1.0
O O51 1 0.821 0.522 0.404 1.0
O O52 1 0.904 0.022 0.321 1.0
O O53 1 0.382 0.582 0.904 1.0
O O54 1 0.096 0.978 0.679 1.0
O O55 1 0.618 0.418 0.096 1.0
O O56 1 0.382 0.299 0.478 1.0
O O57 1 0.582 0.904 0.382 1.0
O O58 1 0.618 0.701 0.522 1.0
O O59 1 0.418 0.096 0.618 1.0
O O60 1 0.118 0.596 0.918 1.0
O O61 1 0.022 0.201 0.118 1.0
O O62 1 0.882 0.404 0.082 1.0
O O63 1 0.978 0.799 0.882 1.0
O O64 1 0.321 0.904 0.022 1.0
O O65 1 0.918 0.299 0.321 1.0
O O66 1 0.679 0.096 0.978 1.0
O O67 1 0.082 0.701 0.679 1.0
O O68 1 0.179 0.201 0.582 1.0
O O69 1 0.478 0.596 0.179 1.0
O O70 1 0.821 0.799 0.418 1.0
O O71 1 0.522 0.404 0.821 1.0
O O72 1 0.299 0.321 0.918 1.0
O O73 1 0.701 0.679 0.082 1.0
O O74 1 0.201 0.118 0.022 1.0
O O75 1 0.799 0.882 0.978 1.0
O O76 1 0.904 0.382 0.582 1.0
O O77 1 0.096 0.618 0.418 1.0
O O78 1 0.596 0.179 0.478 1.0
O O79 1 0.404 0.821 0.522 1.0
[/CIF]
| true |
NaMg6Cd | 2.483827 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.243
_cell_length_b 6.423
_cell_length_c 6.423
_cell_angle_alpha 119.638
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6Cd
_chemical_formula_sum 'Na1 Mg6 Cd1'
_cell_volume 188.014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.500 0.334 0.666 1.0
Mg Mg1 1 0.000 0.665 0.832 1.0
Mg Mg2 1 0.000 0.168 0.335 1.0
Mg Mg3 1 0.000 0.666 0.334 1.0
Mg Mg4 1 0.500 0.830 0.665 1.0
Mg Mg5 1 0.500 0.335 0.170 1.0
Mg Mg6 1 0.500 0.833 0.167 1.0
Na Na7 1 0.000 0.167 0.833 1.0
[/CIF]
| false |
CrAuO2 | 9.684817 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.016
_cell_length_b 3.016
_cell_length_c 12.230
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr2 Au2 O4'
_cell_volume 96.346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.000 0.000 0.000 1.0
Cr Cr1 1 0.000 0.000 0.500 1.0
Au Au2 1 0.333 0.667 0.250 1.0
Au Au3 1 0.667 0.333 0.750 1.0
O O4 1 0.667 0.333 0.580 1.0
O O5 1 0.667 0.333 0.920 1.0
O O6 1 0.333 0.667 0.420 1.0
O O7 1 0.333 0.667 0.080 1.0
[/CIF]
| false |
NaLiCeWO6 | 5.14592 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.899
_cell_length_b 5.899
_cell_length_c 5.899
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCeWO6
_chemical_formula_sum 'Na1 Li1 Ce1 W1 O6'
_cell_volume 145.173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.250 0.250 0.250 1.0
Li Li1 1 0.750 0.750 0.750 1.0
Ce Ce2 1 0.000 0.000 0.000 1.0
W W3 1 0.500 0.500 0.500 1.0
O O4 1 0.733 0.267 0.267 1.0
O O5 1 0.267 0.733 0.733 1.0
O O6 1 0.733 0.267 0.733 1.0
O O7 1 0.267 0.733 0.267 1.0
O O8 1 0.733 0.733 0.267 1.0
O O9 1 0.267 0.267 0.733 1.0
[/CIF]
| false |
MgH10CO8 | 1.669083 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.680
_cell_length_b 7.293
_cell_length_c 12.642
_cell_angle_alpha 78.553
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH10CO8
_chemical_formula_sum 'Mg4 H40 C4 O32'
_cell_volume 693.990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.500 0.000 0.500 1.0
Mg Mg1 1 0.000 0.000 0.000 1.0
Mg Mg2 1 0.500 0.500 0.000 1.0
Mg Mg3 1 0.000 0.500 0.500 1.0
H H4 1 0.628 0.639 0.144 1.0
H H5 1 0.128 0.361 0.356 1.0
H H6 1 0.372 0.361 0.856 1.0
H H7 1 0.872 0.639 0.644 1.0
H H8 1 0.559 0.260 0.858 1.0
H H9 1 0.059 0.740 0.642 1.0
H H10 1 0.441 0.740 0.142 1.0
H H11 1 0.941 0.260 0.358 1.0
H H12 1 0.713 0.559 0.828 1.0
H H13 1 0.213 0.441 0.672 1.0
H H14 1 0.287 0.441 0.172 1.0
H H15 1 0.787 0.559 0.328 1.0
H H16 1 0.220 0.297 0.102 1.0
H H17 1 0.720 0.703 0.398 1.0
H H18 1 0.780 0.703 0.898 1.0
H H19 1 0.280 0.297 0.602 1.0
H H20 1 0.660 0.908 0.059 1.0
H H21 1 0.160 0.092 0.441 1.0
H H22 1 0.340 0.092 0.941 1.0
H H23 1 0.840 0.908 0.559 1.0
H H24 1 0.700 0.119 0.076 1.0
H H25 1 0.200 0.881 0.424 1.0
H H26 1 0.300 0.881 0.924 1.0
H H27 1 0.800 0.119 0.576 1.0
H H28 1 0.670 0.034 0.309 1.0
H H29 1 0.170 0.966 0.191 1.0
H H30 1 0.330 0.966 0.691 1.0
H H31 1 0.830 0.034 0.809 1.0
H H32 1 0.500 0.096 0.695 1.0
H H33 1 0.000 0.904 0.805 1.0
H H34 1 0.500 0.904 0.305 1.0
H H35 1 1.000 0.096 0.195 1.0
H H36 1 0.394 0.625 0.559 1.0
H H37 1 0.894 0.375 0.941 1.0
H H38 1 0.606 0.375 0.441 1.0
H H39 1 0.106 0.625 0.059 1.0
H H40 1 0.575 0.643 0.616 1.0
H H41 1 0.075 0.357 0.884 1.0
H H42 1 0.425 0.357 0.384 1.0
H H43 1 0.925 0.643 0.116 1.0
C C44 1 0.748 0.347 0.692 1.0
C C45 1 0.248 0.653 0.808 1.0
C C46 1 0.252 0.653 0.308 1.0
C C47 1 0.752 0.347 0.192 1.0
O O48 1 0.722 0.519 0.706 1.0
O O49 1 0.222 0.481 0.794 1.0
O O50 1 0.278 0.481 0.294 1.0
O O51 1 0.778 0.519 0.206 1.0
O O52 1 0.841 0.319 0.612 1.0
O O53 1 0.341 0.681 0.888 1.0
O O54 1 0.159 0.681 0.388 1.0
O O55 1 0.659 0.319 0.112 1.0
O O56 1 0.680 0.208 0.759 1.0
O O57 1 0.180 0.792 0.741 1.0
O O58 1 0.320 0.792 0.241 1.0
O O59 1 0.820 0.208 0.259 1.0
O O60 1 0.535 0.707 0.093 1.0
O O61 1 0.035 0.293 0.407 1.0
O O62 1 0.465 0.293 0.907 1.0
O O63 1 0.965 0.707 0.593 1.0
O O64 1 0.721 0.581 0.904 1.0
O O65 1 0.221 0.419 0.596 1.0
O O66 1 0.279 0.419 0.096 1.0
O O67 1 0.779 0.581 0.404 1.0
O O68 1 0.753 0.010 0.548 1.0
O O69 1 0.253 0.990 0.952 1.0
O O70 1 0.247 0.990 0.452 1.0
O O71 1 0.747 0.010 0.048 1.0
O O72 1 0.593 0.935 0.352 1.0
O O73 1 0.093 0.065 0.148 1.0
O O74 1 0.407 0.065 0.648 1.0
O O75 1 0.907 0.935 0.852 1.0
O O76 1 0.492 0.712 0.562 1.0
O O77 1 0.992 0.288 0.938 1.0
O O78 1 0.508 0.288 0.438 1.0
O O79 1 0.008 0.712 0.062 1.0
[/CIF]
| true |
H12WC2(S2N)2 | 2.199431 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.245
_cell_length_b 9.658
_cell_length_c 16.237
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H12WC2(S2N)2
_chemical_formula_sum 'H48 W4 C8 S16 N8'
_cell_volume 1136.193
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.135 0.885 0.606 1.0
H H1 1 0.365 0.385 0.894 1.0
H H2 1 0.635 0.115 0.394 1.0
H H3 1 0.865 0.615 0.106 1.0
H H4 1 0.865 0.115 0.394 1.0
H H5 1 0.635 0.615 0.106 1.0
H H6 1 0.365 0.885 0.606 1.0
H H7 1 0.135 0.385 0.894 1.0
H H8 1 0.250 0.038 0.595 1.0
H H9 1 0.250 0.538 0.905 1.0
H H10 1 0.750 0.962 0.405 1.0
H H11 1 0.750 0.462 0.095 1.0
H H12 1 0.127 0.022 0.732 1.0
H H13 1 0.373 0.522 0.768 1.0
H H14 1 0.627 0.978 0.268 1.0
H H15 1 0.873 0.478 0.232 1.0
H H16 1 0.873 0.978 0.268 1.0
H H17 1 0.627 0.478 0.232 1.0
H H18 1 0.373 0.022 0.732 1.0
H H19 1 0.127 0.522 0.768 1.0
H H20 1 0.250 0.862 0.746 1.0
H H21 1 0.250 0.362 0.754 1.0
H H22 1 0.750 0.138 0.254 1.0
H H23 1 0.750 0.638 0.246 1.0
H H24 1 0.135 0.608 0.430 1.0
H H25 1 0.365 0.108 0.070 1.0
H H26 1 0.635 0.392 0.570 1.0
H H27 1 0.865 0.892 0.930 1.0
H H28 1 0.865 0.392 0.570 1.0
H H29 1 0.635 0.892 0.930 1.0
H H30 1 0.365 0.608 0.430 1.0
H H31 1 0.135 0.108 0.070 1.0
H H32 1 0.250 0.758 0.437 1.0
H H33 1 0.250 0.258 0.063 1.0
H H34 1 0.750 0.242 0.563 1.0
H H35 1 0.750 0.742 0.937 1.0
H H36 1 0.374 0.730 0.299 1.0
H H37 1 0.126 0.230 0.201 1.0
H H38 1 0.874 0.270 0.701 1.0
H H39 1 0.626 0.770 0.799 1.0
H H40 1 0.626 0.270 0.701 1.0
H H41 1 0.874 0.770 0.799 1.0
H H42 1 0.126 0.730 0.299 1.0
H H43 1 0.374 0.230 0.201 1.0
H H44 1 0.250 0.570 0.292 1.0
H H45 1 0.250 0.070 0.208 1.0
H H46 1 0.750 0.430 0.708 1.0
H H47 1 0.750 0.930 0.792 1.0
W W48 1 0.250 0.242 0.450 1.0
W W49 1 0.250 0.742 0.050 1.0
W W50 1 0.750 0.758 0.550 1.0
W W51 1 0.750 0.258 0.950 1.0
C C52 1 0.250 0.962 0.714 1.0
C C53 1 0.250 0.462 0.786 1.0
C C54 1 0.750 0.038 0.286 1.0
C C55 1 0.750 0.538 0.214 1.0
C C56 1 0.250 0.674 0.318 1.0
C C57 1 0.250 0.174 0.182 1.0
C C58 1 0.750 0.326 0.682 1.0
C C59 1 0.750 0.826 0.818 1.0
S S60 1 0.250 0.021 0.414 1.0
S S61 1 0.250 0.521 0.086 1.0
S S62 1 0.750 0.979 0.586 1.0
S S63 1 0.750 0.479 0.914 1.0
S S64 1 0.250 0.262 0.586 1.0
S S65 1 0.250 0.762 0.914 1.0
S S66 1 0.750 0.738 0.414 1.0
S S67 1 0.750 0.238 0.086 1.0
S S68 1 0.003 0.346 0.400 1.0
S S69 1 0.497 0.846 0.100 1.0
S S70 1 0.503 0.654 0.600 1.0
S S71 1 0.997 0.154 0.900 1.0
S S72 1 0.997 0.654 0.600 1.0
S S73 1 0.503 0.154 0.900 1.0
S S74 1 0.497 0.346 0.400 1.0
S S75 1 0.003 0.846 0.100 1.0
N N76 1 0.250 0.941 0.624 1.0
N N77 1 0.250 0.441 0.876 1.0
N N78 1 0.750 0.059 0.376 1.0
N N79 1 0.750 0.559 0.124 1.0
N N80 1 0.250 0.662 0.410 1.0
N N81 1 0.250 0.162 0.090 1.0
N N82 1 0.750 0.338 0.590 1.0
N N83 1 0.750 0.838 0.910 1.0
[/CIF]
| true |
AlCo(WO4)2 | 6.819667 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.060
_cell_length_b 5.472
_cell_length_c 5.743
_cell_angle_alpha 106.457
_cell_angle_beta 89.855
_cell_angle_gamma 110.871
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCo(WO4)2
_chemical_formula_sum 'Al1 Co1 W2 O8'
_cell_volume 141.613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.523 0.145 0.778 1.0
Co Co1 1 0.965 0.129 0.322 1.0
W W2 1 0.703 0.593 0.391 1.0
W W3 1 0.217 0.602 0.027 1.0
O O4 1 0.660 0.863 0.640 1.0
O O5 1 0.739 0.332 0.537 1.0
O O6 1 0.642 0.787 0.154 1.0
O O7 1 0.802 0.347 0.043 1.0
O O8 1 0.257 0.881 0.898 1.0
O O9 1 0.286 0.323 0.765 1.0
O O10 1 0.310 0.391 0.258 1.0
O O11 1 0.096 0.803 0.365 1.0
[/CIF]
| false |
SrTiFe(PO4)3 | 3.248082 | R3c | 161 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.084
_cell_length_b 9.084
_cell_length_c 9.084
_cell_angle_alpha 56.485
_cell_angle_beta 56.485
_cell_angle_gamma 56.485
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiFe(PO4)3
_chemical_formula_sum 'Sr2 Ti2 Fe2 P6 O24'
_cell_volume 486.949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.998 0.998 0.998 1.0
Sr Sr1 1 0.498 0.498 0.498 1.0
Ti Ti2 1 0.149 0.149 0.149 1.0
Ti Ti3 1 0.649 0.649 0.649 1.0
Fe Fe4 1 0.350 0.350 0.350 1.0
Fe Fe5 1 0.850 0.850 0.850 1.0
P P6 1 0.749 0.038 0.465 1.0
P P7 1 0.038 0.465 0.749 1.0
P P8 1 0.465 0.749 0.038 1.0
P P9 1 0.538 0.249 0.965 1.0
P P10 1 0.965 0.538 0.249 1.0
P P11 1 0.249 0.965 0.538 1.0
O O12 1 0.268 0.134 0.515 1.0
O O13 1 0.515 0.268 0.134 1.0
O O14 1 0.928 0.061 0.283 1.0
O O15 1 0.134 0.515 0.268 1.0
O O16 1 0.576 0.217 0.434 1.0
O O17 1 0.768 0.015 0.634 1.0
O O18 1 0.061 0.283 0.928 1.0
O O19 1 0.217 0.434 0.576 1.0
O O20 1 0.434 0.576 0.217 1.0
O O21 1 0.363 0.229 0.993 1.0
O O22 1 0.717 0.076 0.934 1.0
O O23 1 0.993 0.363 0.229 1.0
O O24 1 0.015 0.634 0.768 1.0
O O25 1 0.283 0.928 0.061 1.0
O O26 1 0.634 0.768 0.015 1.0
O O27 1 0.561 0.428 0.783 1.0
O O28 1 0.783 0.561 0.428 1.0
O O29 1 0.934 0.717 0.076 1.0
O O30 1 0.229 0.993 0.363 1.0
O O31 1 0.428 0.783 0.561 1.0
O O32 1 0.863 0.493 0.729 1.0
O O33 1 0.076 0.934 0.717 1.0
O O34 1 0.493 0.729 0.863 1.0
O O35 1 0.729 0.863 0.493 1.0
[/CIF]
| false |