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 |
|---|---|---|---|---|---|
SrCa3Hf4O12 | 6.994621 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.085
_cell_length_b 5.647
_cell_length_c 5.792
_cell_angle_alpha 89.974
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa3Hf4O12
_chemical_formula_sum 'Sr1 Ca3 Hf4 O12'
_cell_volume 264.420
_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 0.500 0.489 0.541 1.0
Ca Ca1 1 0.500 0.012 0.045 1.0
Ca Ca2 1 0.000 0.512 0.455 1.0
Ca Ca3 1 0.000 0.990 0.956 1.0
Hf Hf4 1 0.248 0.000 0.500 1.0
Hf Hf5 1 0.752 0.499 0.000 1.0
Hf Hf6 1 0.752 0.000 0.500 1.0
Hf Hf7 1 0.248 0.499 0.000 1.0
O O8 1 0.500 0.599 0.979 1.0
O O9 1 0.500 0.921 0.466 1.0
O O10 1 0.000 0.402 0.031 1.0
O O11 1 0.000 0.101 0.534 1.0
O O12 1 0.300 0.201 0.797 1.0
O O13 1 0.705 0.290 0.288 1.0
O O14 1 0.804 0.794 0.207 1.0
O O15 1 0.196 0.703 0.704 1.0
O O16 1 0.196 0.794 0.207 1.0
O O17 1 0.804 0.703 0.704 1.0
O O18 1 0.700 0.201 0.797 1.0
O O19 1 0.295 0.290 0.288 1.0
[/CIF]
| false |
PrFeH8C6(N3O2)2 | 1.808788 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.926
_cell_length_b 7.926
_cell_length_c 14.414
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.502
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeH8C6(N3O2)2
_chemical_formula_sum 'Pr2 Fe2 H16 C12 N12 O8'
_cell_volume 780.184
_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
Pr Pr0 1 0.824 0.176 0.250 1.0
Pr Pr1 1 0.176 0.824 0.750 1.0
Fe Fe2 1 0.500 0.500 0.000 1.0
Fe Fe3 1 0.500 0.500 0.500 1.0
H H4 1 0.188 0.812 0.046 1.0
H H5 1 0.812 0.188 0.954 1.0
H H6 1 0.188 0.812 0.454 1.0
H H7 1 0.812 0.188 0.546 1.0
H H8 1 0.088 0.912 0.096 1.0
H H9 1 0.912 0.088 0.904 1.0
H H10 1 0.088 0.912 0.404 1.0
H H11 1 0.912 0.088 0.596 1.0
H H12 1 0.377 0.978 0.195 1.0
H H13 1 0.978 0.377 0.805 1.0
H H14 1 0.377 0.978 0.305 1.0
H H15 1 0.978 0.377 0.695 1.0
H H16 1 0.623 0.022 0.805 1.0
H H17 1 0.022 0.623 0.195 1.0
H H18 1 0.623 0.022 0.695 1.0
H H19 1 0.022 0.623 0.305 1.0
C C20 1 0.351 0.256 0.905 1.0
C C21 1 0.256 0.351 0.095 1.0
C C22 1 0.351 0.256 0.595 1.0
C C23 1 0.256 0.351 0.405 1.0
C C24 1 0.649 0.744 0.095 1.0
C C25 1 0.744 0.649 0.905 1.0
C C26 1 0.649 0.744 0.405 1.0
C C27 1 0.744 0.649 0.595 1.0
C C28 1 0.644 0.356 0.061 1.0
C C29 1 0.356 0.644 0.939 1.0
C C30 1 0.644 0.356 0.439 1.0
C C31 1 0.356 0.644 0.561 1.0
N N32 1 0.725 0.882 0.143 1.0
N N33 1 0.882 0.725 0.857 1.0
N N34 1 0.725 0.882 0.357 1.0
N N35 1 0.882 0.725 0.643 1.0
N N36 1 0.275 0.118 0.857 1.0
N N37 1 0.118 0.275 0.143 1.0
N N38 1 0.275 0.118 0.643 1.0
N N39 1 0.118 0.275 0.357 1.0
N N40 1 0.719 0.281 0.099 1.0
N N41 1 0.281 0.719 0.901 1.0
N N42 1 0.719 0.281 0.401 1.0
N N43 1 0.281 0.719 0.599 1.0
O O44 1 0.158 0.842 0.108 1.0
O O45 1 0.842 0.158 0.892 1.0
O O46 1 0.158 0.842 0.392 1.0
O O47 1 0.842 0.158 0.608 1.0
O O48 1 0.462 0.027 0.250 1.0
O O49 1 0.027 0.462 0.750 1.0
O O50 1 0.538 0.973 0.750 1.0
O O51 1 0.973 0.538 0.250 1.0
[/CIF]
| false |
DySi | 7.372095 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.823
_cell_length_b 5.689
_cell_length_c 7.896
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySi
_chemical_formula_sum 'Dy4 Si4'
_cell_volume 171.715
_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
Dy Dy0 1 0.250 0.385 0.679 1.0
Dy Dy1 1 0.750 0.615 0.321 1.0
Dy Dy2 1 0.750 0.885 0.821 1.0
Dy Dy3 1 0.250 0.115 0.179 1.0
Si Si4 1 0.250 0.872 0.538 1.0
Si Si5 1 0.750 0.128 0.462 1.0
Si Si6 1 0.750 0.372 0.962 1.0
Si Si7 1 0.250 0.628 0.038 1.0
[/CIF]
| false |
Ag2MoO4 | 6.232218 | Fd-3m | 227 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.566
_cell_length_b 6.566
_cell_length_c 6.566
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2MoO4
_chemical_formula_sum 'Ag4 Mo2 O8'
_cell_volume 200.192
_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
Ag Ag0 1 0.500 0.500 0.500 1.0
Ag Ag1 1 0.500 0.500 0.000 1.0
Ag Ag2 1 0.000 0.500 0.500 1.0
Ag Ag3 1 0.500 0.000 0.500 1.0
Mo Mo4 1 0.875 0.875 0.875 1.0
Mo Mo5 1 0.125 0.125 0.125 1.0
O O6 1 0.235 0.794 0.235 1.0
O O7 1 0.765 0.765 0.765 1.0
O O8 1 0.235 0.235 0.235 1.0
O O9 1 0.765 0.765 0.206 1.0
O O10 1 0.206 0.765 0.765 1.0
O O11 1 0.765 0.206 0.765 1.0
O O12 1 0.794 0.235 0.235 1.0
O O13 1 0.235 0.235 0.794 1.0
[/CIF]
| false |
Li4MnV3(P2O7)4 | 2.868612 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.867
_cell_length_b 7.054
_cell_length_c 16.587
_cell_angle_alpha 89.390
_cell_angle_beta 89.588
_cell_angle_gamma 71.204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnV3(P2O7)4
_chemical_formula_sum 'Li4 Mn1 V3 P8 O28'
_cell_volume 539.097
_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 0.174 0.326 0.931 1.0
Li Li1 1 0.176 0.325 0.431 1.0
Li Li2 1 0.823 0.675 0.180 1.0
Li Li3 1 0.822 0.674 0.681 1.0
Mn Mn4 1 0.784 0.731 1.000 1.0
V V5 1 0.216 0.274 0.250 1.0
V V6 1 0.214 0.271 0.750 1.0
V V7 1 0.784 0.728 0.500 1.0
P P8 1 0.402 0.478 0.089 1.0
P P9 1 0.400 0.477 0.590 1.0
P P10 1 0.213 0.914 0.392 1.0
P P11 1 0.213 0.912 0.892 1.0
P P12 1 0.790 0.087 0.143 1.0
P P13 1 0.788 0.086 0.642 1.0
P P14 1 0.601 0.517 0.840 1.0
P P15 1 0.600 0.523 0.340 1.0
O O16 1 0.050 0.154 0.163 1.0
O O17 1 0.050 0.149 0.662 1.0
O O18 1 0.133 0.116 0.348 1.0
O O19 1 0.131 0.112 0.848 1.0
O O20 1 0.189 0.518 0.018 1.0
O O21 1 0.187 0.518 0.519 1.0
O O22 1 0.247 0.493 0.672 1.0
O O23 1 0.250 0.495 0.171 1.0
O O24 1 0.397 0.396 0.339 1.0
O O25 1 0.392 0.394 0.837 1.0
O O26 1 0.601 0.087 0.218 1.0
O O27 1 0.600 0.083 0.717 1.0
O O28 1 0.599 0.247 0.077 1.0
O O29 1 0.596 0.247 0.576 1.0
O O30 1 0.405 0.754 0.327 1.0
O O31 1 0.405 0.751 0.828 1.0
O O32 1 0.397 0.916 0.467 1.0
O O33 1 0.396 0.916 0.967 1.0
O O34 1 0.603 0.605 0.589 1.0
O O35 1 0.604 0.608 0.088 1.0
O O36 1 0.752 0.506 0.422 1.0
O O37 1 0.754 0.494 0.921 1.0
O O38 1 0.812 0.482 0.768 1.0
O O39 1 0.814 0.484 0.269 1.0
O O40 1 0.875 0.885 0.102 1.0
O O41 1 0.867 0.886 0.599 1.0
O O42 1 0.950 0.851 0.412 1.0
O O43 1 0.942 0.855 0.913 1.0
[/CIF]
| false |
EuErTl2 | 10.632795 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.438
_cell_length_b 5.438
_cell_length_c 5.438
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuErTl2
_chemical_formula_sum 'Eu1 Er1 Tl2'
_cell_volume 113.691
_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
Eu Eu0 1 0.000 0.000 0.000 1.0
Er Er1 1 0.500 0.500 0.500 1.0
Tl Tl2 1 0.250 0.250 0.250 1.0
Tl Tl3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
Ga41N11O45 | 5.945294 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.944
_cell_length_b 5.944
_cell_length_c 34.211
_cell_angle_alpha 84.995
_cell_angle_beta 84.995
_cell_angle_gamma 60.115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga41N11O45
_chemical_formula_sum 'Ga41 N11 O45'
_cell_volume 1042.552
_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
Ga Ga0 1 0.165 0.165 0.018 1.0
Ga Ga1 1 0.506 0.506 0.000 1.0
Ga Ga2 1 0.140 0.653 0.075 1.0
Ga Ga3 1 0.451 0.451 0.164 1.0
Ga Ga4 1 0.648 0.648 0.074 1.0
Ga Ga5 1 0.423 0.938 0.216 1.0
Ga Ga6 1 0.726 0.726 0.300 1.0
Ga Ga7 1 0.816 0.816 0.149 1.0
Ga Ga8 1 0.653 0.140 0.075 1.0
Ga Ga9 1 0.708 0.223 0.357 1.0
Ga Ga10 1 0.124 0.124 0.127 1.0
Ga Ga11 1 0.020 0.020 0.446 1.0
Ga Ga12 1 0.057 0.057 0.279 1.0
Ga Ga13 1 0.938 0.423 0.216 1.0
Ga Ga14 1 0.517 0.986 0.499 1.0
Ga Ga15 1 0.213 0.213 0.355 1.0
Ga Ga16 1 0.402 0.402 0.265 1.0
Ga Ga17 1 0.359 0.359 0.426 1.0
Ga Ga18 1 0.986 0.517 0.499 1.0
Ga Ga19 1 0.308 0.308 0.588 1.0
Ga Ga20 1 0.223 0.708 0.357 1.0
Ga Ga21 1 0.505 0.505 0.498 1.0
Ga Ga22 1 0.803 0.272 0.642 1.0
Ga Ga23 1 0.272 0.803 0.642 1.0
Ga Ga24 1 0.683 0.683 0.411 1.0
Ga Ga25 1 0.594 0.594 0.731 1.0
Ga Ga26 1 0.647 0.647 0.570 1.0
Ga Ga27 1 0.791 0.791 0.642 1.0
Ga Ga28 1 0.971 0.971 0.555 1.0
Ga Ga29 1 0.558 0.089 0.785 1.0
Ga Ga30 1 0.879 0.879 0.874 1.0
Ga Ga31 1 0.933 0.933 0.713 1.0
Ga Ga32 1 0.077 0.077 0.785 1.0
Ga Ga33 1 0.844 0.374 0.929 1.0
Ga Ga34 1 0.257 0.257 0.699 1.0
Ga Ga35 1 0.219 0.219 0.856 1.0
Ga Ga36 1 0.089 0.558 0.785 1.0
Ga Ga37 1 0.363 0.363 0.928 1.0
Ga Ga38 1 0.542 0.542 0.842 1.0
Ga Ga39 1 0.374 0.844 0.929 1.0
Ga Ga40 1 0.830 0.830 0.983 1.0
N N41 1 0.956 0.956 0.106 1.0
N N42 1 0.231 0.231 0.250 1.0
N N43 1 0.518 0.518 0.391 1.0
N N44 1 0.674 0.674 0.467 1.0
N N45 1 0.807 0.807 0.534 1.0
N N46 1 0.960 0.960 0.611 1.0
N N47 1 0.093 0.093 0.678 1.0
N N48 1 0.246 0.246 0.754 1.0
N N49 1 0.379 0.379 0.821 1.0
N N50 1 0.532 0.532 0.898 1.0
N N51 1 0.665 0.665 0.964 1.0
O O52 1 0.337 0.337 0.036 1.0
O O53 1 0.471 0.471 0.103 1.0
O O54 1 0.806 0.331 0.037 1.0
O O55 1 0.331 0.806 0.037 1.0
O O56 1 0.626 0.626 0.178 1.0
O O57 1 0.963 0.477 0.103 1.0
O O58 1 0.477 0.963 0.103 1.0
O O59 1 0.743 0.743 0.247 1.0
O O60 1 0.820 0.820 0.039 1.0
O O61 1 0.104 0.594 0.178 1.0
O O62 1 0.594 0.104 0.178 1.0
O O63 1 0.901 0.901 0.323 1.0
O O64 1 0.263 0.752 0.252 1.0
O O65 1 0.752 0.263 0.252 1.0
O O66 1 0.035 0.035 0.390 1.0
O O67 1 0.116 0.116 0.180 1.0
O O68 1 0.374 0.899 0.324 1.0
O O69 1 0.899 0.374 0.324 1.0
O O70 1 0.192 0.192 0.465 1.0
O O71 1 0.520 0.049 0.391 1.0
O O72 1 0.049 0.520 0.391 1.0
O O73 1 0.324 0.324 0.531 1.0
O O74 1 0.662 0.187 0.465 1.0
O O75 1 0.386 0.386 0.325 1.0
O O76 1 0.187 0.662 0.465 1.0
O O77 1 0.810 0.332 0.535 1.0
O O78 1 0.478 0.478 0.608 1.0
O O79 1 0.332 0.810 0.535 1.0
O O80 1 0.610 0.610 0.674 1.0
O O81 1 0.950 0.472 0.608 1.0
O O82 1 0.472 0.950 0.608 1.0
O O83 1 0.764 0.764 0.751 1.0
O O84 1 0.096 0.618 0.679 1.0
O O85 1 0.618 0.096 0.679 1.0
O O86 1 0.896 0.896 0.817 1.0
O O87 1 0.236 0.758 0.751 1.0
O O88 1 0.758 0.236 0.751 1.0
O O89 1 0.049 0.049 0.894 1.0
O O90 1 0.381 0.904 0.822 1.0
O O91 1 0.904 0.381 0.822 1.0
O O92 1 0.182 0.182 0.960 1.0
O O93 1 0.522 0.043 0.894 1.0
O O94 1 0.043 0.522 0.894 1.0
O O95 1 0.669 0.189 0.965 1.0
O O96 1 0.189 0.669 0.965 1.0
[/CIF]
| true |
FeH7SO8 | 2.103727 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.705
_cell_length_b 9.035
_cell_length_c 11.758
_cell_angle_alpha 96.736
_cell_angle_beta 95.613
_cell_angle_gamma 90.436
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH7SO8
_chemical_formula_sum 'Fe4 H28 S4 O32'
_cell_volume 703.960
_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
Fe Fe0 1 0.357 0.090 0.064 1.0
Fe Fe1 1 0.643 0.910 0.936 1.0
Fe Fe2 1 0.269 0.075 0.761 1.0
Fe Fe3 1 0.731 0.925 0.239 1.0
H H4 1 0.654 0.407 0.293 1.0
H H5 1 0.346 0.593 0.707 1.0
H H6 1 0.166 0.123 0.539 1.0
H H7 1 0.834 0.877 0.461 1.0
H H8 1 0.619 0.633 0.235 1.0
H H9 1 0.381 0.367 0.765 1.0
H H10 1 0.177 0.376 0.219 1.0
H H11 1 0.823 0.624 0.781 1.0
H H12 1 0.115 0.513 0.153 1.0
H H13 1 0.885 0.487 0.847 1.0
H H14 1 0.020 0.822 0.387 1.0
H H15 1 0.980 0.178 0.613 1.0
H H16 1 0.295 0.706 0.459 1.0
H H17 1 0.705 0.294 0.541 1.0
H H18 1 0.162 0.552 0.775 1.0
H H19 1 0.838 0.448 0.225 1.0
H H20 1 0.556 0.353 0.110 1.0
H H21 1 0.444 0.647 0.890 1.0
H H22 1 0.550 0.261 0.709 1.0
H H23 1 0.450 0.739 0.291 1.0
H H24 1 0.034 0.121 0.308 1.0
H H25 1 0.966 0.879 0.692 1.0
H H26 1 0.958 0.137 0.176 1.0
H H27 1 0.042 0.863 0.824 1.0
H H28 1 0.436 0.700 0.022 1.0
H H29 1 0.564 0.300 0.978 1.0
H H30 1 0.188 0.619 0.341 1.0
H H31 1 0.812 0.381 0.659 1.0
S S32 1 0.421 0.168 0.348 1.0
S S33 1 0.579 0.832 0.652 1.0
S S34 1 0.058 0.790 0.068 1.0
S S35 1 0.942 0.210 0.932 1.0
O O36 1 0.063 0.170 0.039 1.0
O O37 1 0.937 0.830 0.961 1.0
O O38 1 0.443 0.265 0.762 1.0
O O39 1 0.557 0.735 0.238 1.0
O O40 1 0.689 0.455 0.227 1.0
O O41 1 0.311 0.545 0.773 1.0
O O42 1 0.081 0.218 0.840 1.0
O O43 1 0.919 0.782 0.160 1.0
O O44 1 0.103 0.115 0.611 1.0
O O45 1 0.897 0.885 0.389 1.0
O O46 1 0.533 0.025 0.340 1.0
O O47 1 0.467 0.975 0.660 1.0
O O48 1 0.152 0.645 0.045 1.0
O O49 1 0.848 0.355 0.955 1.0
O O50 1 0.232 0.718 0.381 1.0
O O51 1 0.768 0.282 0.619 1.0
O O52 1 0.241 0.149 0.407 1.0
O O53 1 0.759 0.851 0.593 1.0
O O54 1 0.552 0.293 0.403 1.0
O O55 1 0.448 0.707 0.597 1.0
O O56 1 0.478 0.297 0.041 1.0
O O57 1 0.522 0.703 0.959 1.0
O O58 1 0.387 0.013 0.905 1.0
O O59 1 0.613 0.987 0.095 1.0
O O60 1 0.212 0.908 0.110 1.0
O O61 1 0.788 0.092 0.890 1.0
O O62 1 0.914 0.114 0.250 1.0
O O63 1 0.086 0.886 0.750 1.0
O O64 1 0.099 0.468 0.224 1.0
O O65 1 0.901 0.532 0.776 1.0
O O66 1 0.350 0.201 0.227 1.0
O O67 1 0.650 0.799 0.773 1.0
[/CIF]
| true |
AlVO3 | 3.883273 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.837
_cell_length_b 5.880
_cell_length_c 13.213
_cell_angle_alpha 102.846
_cell_angle_beta 102.685
_cell_angle_gamma 90.057
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVO3
_chemical_formula_sum 'Al8 V8 O24'
_cell_volume 430.765
_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
Al Al0 1 0.008 0.989 0.008 1.0
Al Al1 1 0.301 0.380 0.079 1.0
Al Al2 1 0.782 0.381 0.079 1.0
Al Al3 1 0.658 0.016 0.323 1.0
Al Al4 1 0.461 0.377 0.416 1.0
Al Al5 1 0.256 0.739 0.508 1.0
Al Al6 1 0.135 0.367 0.756 1.0
Al Al7 1 0.925 0.755 0.830 1.0
V V8 1 0.127 0.380 0.251 1.0
V V9 1 0.126 0.868 0.251 1.0
V V10 1 0.959 0.378 0.415 1.0
V V11 1 0.794 0.371 0.581 1.0
V V12 1 0.794 0.885 0.581 1.0
V V13 1 0.625 0.366 0.756 1.0
V V14 1 0.461 0.872 0.919 1.0
V V15 1 0.461 0.372 0.918 1.0
O O16 1 0.538 0.600 0.071 1.0
O O17 1 0.538 0.185 0.071 1.0
O O18 1 0.045 0.604 0.084 1.0
O O19 1 0.044 0.146 0.083 1.0
O O20 1 0.873 0.141 0.238 1.0
O O21 1 0.363 0.144 0.238 1.0
O O22 1 0.906 0.611 0.260 1.0
O O23 1 0.357 0.594 0.272 1.0
O O24 1 0.218 0.614 0.422 1.0
O O25 1 0.222 0.119 0.421 1.0
O O26 1 0.699 0.140 0.409 1.0
O O27 1 0.696 0.635 0.410 1.0
O O28 1 0.012 0.145 0.570 1.0
O O29 1 0.562 0.160 0.560 1.0
O O30 1 0.553 0.616 0.589 1.0
O O31 1 0.045 0.610 0.594 1.0
O O32 1 0.892 0.614 0.750 1.0
O O33 1 0.892 0.136 0.750 1.0
O O34 1 0.371 0.140 0.764 1.0
O O35 1 0.371 0.567 0.764 1.0
O O36 1 0.200 0.126 0.916 1.0
O O37 1 0.714 0.118 0.921 1.0
O O38 1 0.210 0.617 0.922 1.0
O O39 1 0.723 0.621 0.919 1.0
[/CIF]
| false |
Sc2Ga8Ni | 6.542764 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.113
_cell_length_b 4.113
_cell_length_c 10.597
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ga8Ni
_chemical_formula_sum 'Sc2 Ga8 Ni1'
_cell_volume 179.280
_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
Sc Sc0 1 0.000 0.000 0.311 1.0
Sc Sc1 1 0.000 0.000 0.689 1.0
Ga Ga2 1 0.000 0.500 0.124 1.0
Ga Ga3 1 0.000 0.500 0.876 1.0
Ga Ga4 1 0.500 0.000 0.124 1.0
Ga Ga5 1 0.500 0.000 0.876 1.0
Ga Ga6 1 0.000 0.500 0.500 1.0
Ga Ga7 1 0.500 0.000 0.500 1.0
Ga Ga8 1 0.500 0.500 0.305 1.0
Ga Ga9 1 0.500 0.500 0.695 1.0
Ni Ni10 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Sr4CeSm3Nb2(CuO5)4 | 6.262689 | P4mm | 99 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.939
_cell_length_b 3.939
_cell_length_c 29.086
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4CeSm3Nb2(CuO5)4
_chemical_formula_sum 'Sr4 Ce1 Sm3 Nb2 Cu4 O20'
_cell_volume 451.192
_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 0.422 1.0
Sr Sr1 1 0.500 0.500 0.916 1.0
Sr Sr2 1 0.500 0.500 0.080 1.0
Sr Sr3 1 0.000 0.000 0.585 1.0
Ce Ce4 1 0.000 0.000 0.294 1.0
Sm Sm5 1 0.500 0.500 0.792 1.0
Sm Sm6 1 0.500 0.500 0.206 1.0
Sm Sm7 1 0.000 0.000 0.709 1.0
Nb Nb8 1 0.000 0.000 1.000 1.0
Nb Nb9 1 0.500 0.500 0.500 1.0
Cu Cu10 1 0.500 0.500 0.356 1.0
Cu Cu11 1 0.000 0.000 0.857 1.0
Cu Cu12 1 0.000 0.000 0.143 1.0
Cu Cu13 1 0.500 0.500 0.644 1.0
O O14 1 0.000 0.500 0.252 1.0
O O15 1 0.500 0.000 0.750 1.0
O O16 1 0.500 0.000 0.252 1.0
O O17 1 0.000 0.500 0.750 1.0
O O18 1 0.000 0.500 0.348 1.0
O O19 1 0.500 0.000 0.854 1.0
O O20 1 0.500 0.000 0.348 1.0
O O21 1 0.000 0.500 0.854 1.0
O O22 1 0.500 0.000 0.151 1.0
O O23 1 0.000 0.500 0.646 1.0
O O24 1 0.000 0.500 0.151 1.0
O O25 1 0.500 0.000 0.646 1.0
O O26 1 0.500 0.000 0.001 1.0
O O27 1 0.000 0.500 0.498 1.0
O O28 1 0.500 0.000 0.498 1.0
O O29 1 0.000 0.500 0.001 1.0
O O30 1 0.500 0.500 0.430 1.0
O O31 1 0.000 0.000 0.932 1.0
O O32 1 0.000 0.000 0.069 1.0
O O33 1 0.500 0.500 0.568 1.0
[/CIF]
| false |
Cs2LiBr3 | 3.867544 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.386
_cell_length_b 12.386
_cell_length_c 8.119
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 159.309
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiBr3
_chemical_formula_sum 'Cs4 Li2 Br6'
_cell_volume 440.055
_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 0.495 0.505 0.250 1.0
Cs Cs1 1 0.323 0.677 0.750 1.0
Cs Cs2 1 0.677 0.323 0.250 1.0
Cs Cs3 1 0.505 0.495 0.750 1.0
Li Li4 1 0.851 0.149 0.250 1.0
Li Li5 1 0.149 0.851 0.750 1.0
Br Br6 1 0.912 0.088 0.502 1.0
Br Br7 1 0.912 0.088 0.998 1.0
Br Br8 1 0.296 0.704 0.250 1.0
Br Br9 1 0.704 0.296 0.750 1.0
Br Br10 1 0.088 0.912 0.002 1.0
Br Br11 1 0.088 0.912 0.498 1.0
[/CIF]
| false |
CoH32C8S4(NO5)2 | 1.207014 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.557
_cell_length_b 9.893
_cell_length_c 13.100
_cell_angle_alpha 58.365
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH32C8S4(NO5)2
_chemical_formula_sum 'Co2 H64 C16 S8 N4 O20'
_cell_volume 1385.483
_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 0.500 0.000 0.500 1.0
Co Co1 1 0.000 0.000 0.000 1.0
H H2 1 0.006 0.181 0.470 1.0
H H3 1 0.424 0.643 0.343 1.0
H H4 1 0.769 0.779 0.466 1.0
H H5 1 0.902 0.387 0.466 1.0
H H6 1 0.402 0.613 0.034 1.0
H H7 1 0.020 0.171 0.337 1.0
H H8 1 0.138 0.881 0.918 1.0
H H9 1 0.501 0.594 0.714 1.0
H H10 1 0.894 0.121 0.416 1.0
H H11 1 0.999 0.594 0.214 1.0
H H12 1 0.836 0.532 0.330 1.0
H H13 1 0.336 0.468 0.170 1.0
H H14 1 0.921 0.565 0.773 1.0
H H15 1 0.644 0.847 0.356 1.0
H H16 1 0.566 0.544 0.145 1.0
H H17 1 0.711 0.328 0.915 1.0
H H18 1 0.731 0.779 0.966 1.0
H H19 1 0.789 0.985 0.988 1.0
H H20 1 0.106 0.879 0.584 1.0
H H21 1 0.394 0.879 0.084 1.0
H H22 1 0.648 0.517 0.651 1.0
H H23 1 0.924 0.357 0.157 1.0
H H24 1 0.480 0.171 0.837 1.0
H H25 1 0.499 0.406 0.286 1.0
H H26 1 0.506 0.819 0.030 1.0
H H27 1 0.789 0.328 0.415 1.0
H H28 1 0.494 0.181 0.970 1.0
H H29 1 0.638 0.119 0.582 1.0
H H30 1 0.098 0.613 0.534 1.0
H H31 1 0.076 0.643 0.843 1.0
H H32 1 0.994 0.819 0.530 1.0
H H33 1 0.980 0.829 0.663 1.0
H H34 1 0.079 0.435 0.227 1.0
H H35 1 0.301 0.686 0.263 1.0
H H36 1 0.934 0.544 0.645 1.0
H H37 1 0.801 0.314 0.237 1.0
H H38 1 0.664 0.532 0.830 1.0
H H39 1 0.352 0.483 0.349 1.0
H H40 1 0.148 0.483 0.849 1.0
H H41 1 0.856 0.847 0.856 1.0
H H42 1 0.852 0.517 0.151 1.0
H H43 1 0.862 0.119 0.082 1.0
H H44 1 0.576 0.357 0.657 1.0
H H45 1 0.289 0.672 0.085 1.0
H H46 1 0.269 0.221 0.034 1.0
H H47 1 0.711 0.985 0.488 1.0
H H48 1 0.144 0.153 0.144 1.0
H H49 1 0.434 0.456 0.855 1.0
H H50 1 0.520 0.829 0.163 1.0
H H51 1 0.699 0.314 0.737 1.0
H H52 1 0.579 0.565 0.273 1.0
H H53 1 0.606 0.121 0.916 1.0
H H54 1 0.211 0.015 0.012 1.0
H H55 1 0.598 0.387 0.966 1.0
H H56 1 0.362 0.881 0.418 1.0
H H57 1 0.199 0.686 0.763 1.0
H H58 1 0.231 0.221 0.534 1.0
H H59 1 0.066 0.456 0.355 1.0
H H60 1 0.211 0.672 0.585 1.0
H H61 1 0.164 0.468 0.670 1.0
H H62 1 0.356 0.153 0.644 1.0
H H63 1 0.289 0.015 0.512 1.0
H H64 1 0.421 0.435 0.727 1.0
H H65 1 0.001 0.406 0.786 1.0
C C66 1 0.858 0.407 0.387 1.0
C C67 1 0.034 0.804 0.609 1.0
C C68 1 0.371 0.610 0.293 1.0
C C69 1 0.966 0.196 0.391 1.0
C C70 1 0.642 0.407 0.887 1.0
C C71 1 0.629 0.390 0.707 1.0
C C72 1 0.534 0.196 0.891 1.0
C C73 1 0.129 0.610 0.793 1.0
C C74 1 0.466 0.804 0.109 1.0
C C75 1 0.142 0.593 0.613 1.0
C C76 1 0.358 0.593 0.113 1.0
C C77 1 0.026 0.472 0.275 1.0
C C78 1 0.871 0.390 0.207 1.0
C C79 1 0.974 0.528 0.725 1.0
C C80 1 0.526 0.528 0.225 1.0
C C81 1 0.474 0.472 0.775 1.0
S S82 1 0.191 0.140 0.721 1.0
S S83 1 0.891 0.822 0.995 1.0
S S84 1 0.391 0.178 0.505 1.0
S S85 1 0.609 0.822 0.495 1.0
S S86 1 0.691 0.860 0.779 1.0
S S87 1 0.809 0.860 0.279 1.0
S S88 1 0.109 0.178 0.005 1.0
S S89 1 0.309 0.140 0.221 1.0
N N90 1 0.430 0.635 0.185 1.0
N N91 1 0.070 0.635 0.685 1.0
N N92 1 0.930 0.365 0.315 1.0
N N93 1 0.570 0.365 0.815 1.0
O O94 1 0.816 0.841 0.782 1.0
O O95 1 0.261 0.919 0.511 1.0
O O96 1 0.316 0.159 0.718 1.0
O O97 1 0.664 0.031 0.728 1.0
O O98 1 0.664 0.772 0.924 1.0
O O99 1 0.184 0.159 0.218 1.0
O O100 1 0.865 0.149 0.995 1.0
O O101 1 0.635 0.149 0.495 1.0
O O102 1 0.336 0.969 0.272 1.0
O O103 1 0.336 0.228 0.076 1.0
O O104 1 0.836 0.031 0.228 1.0
O O105 1 0.164 0.969 0.772 1.0
O O106 1 0.164 0.228 0.576 1.0
O O107 1 0.761 0.081 0.989 1.0
O O108 1 0.135 0.851 0.005 1.0
O O109 1 0.239 0.919 0.011 1.0
O O110 1 0.739 0.081 0.489 1.0
O O111 1 0.365 0.851 0.505 1.0
O O112 1 0.836 0.772 0.424 1.0
O O113 1 0.684 0.841 0.282 1.0
[/CIF]
| true |
TmMoO4F | 5.889741 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.324
_cell_length_b 5.215
_cell_length_c 6.648
_cell_angle_alpha 66.660
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMoO4F
_chemical_formula_sum 'Tm4 Mo4 O16 F4'
_cell_volume 392.311
_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
Tm Tm0 1 0.050 0.361 0.801 1.0
Tm Tm1 1 0.950 0.639 0.199 1.0
Tm Tm2 1 0.550 0.639 0.699 1.0
Tm Tm3 1 0.450 0.361 0.301 1.0
Mo Mo4 1 0.856 0.921 0.630 1.0
Mo Mo5 1 0.644 0.921 0.130 1.0
Mo Mo6 1 0.356 0.079 0.870 1.0
Mo Mo7 1 0.144 0.079 0.370 1.0
O O8 1 0.069 0.001 0.160 1.0
O O9 1 0.564 0.689 0.037 1.0
O O10 1 0.347 0.758 0.096 1.0
O O11 1 0.279 0.194 0.295 1.0
O O12 1 0.653 0.242 0.904 1.0
O O13 1 0.779 0.806 0.205 1.0
O O14 1 0.569 0.999 0.340 1.0
O O15 1 0.436 0.311 0.963 1.0
O O16 1 0.931 0.999 0.840 1.0
O O17 1 0.721 0.806 0.705 1.0
O O18 1 0.064 0.311 0.463 1.0
O O19 1 0.221 0.194 0.795 1.0
O O20 1 0.153 0.758 0.596 1.0
O O21 1 0.936 0.689 0.537 1.0
O O22 1 0.431 0.001 0.660 1.0
O O23 1 0.847 0.242 0.404 1.0
F F24 1 0.097 0.543 0.036 1.0
F F25 1 0.403 0.543 0.536 1.0
F F26 1 0.597 0.457 0.464 1.0
F F27 1 0.903 0.457 0.964 1.0
[/CIF]
| false |
V2Ni3O8 | 4.920792 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.883
_cell_length_b 6.407
_cell_length_c 8.184
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 62.638
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Ni3O8
_chemical_formula_sum 'V4 Ni6 O16'
_cell_volume 273.984
_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
V V0 1 0.125 0.751 0.618 1.0
V V1 1 0.875 0.249 0.382 1.0
V V2 1 0.375 0.249 0.118 1.0
V V3 1 0.625 0.751 0.882 1.0
Ni Ni4 1 0.500 0.000 0.500 1.0
Ni Ni5 1 1.000 1.000 1.000 1.0
Ni Ni6 1 0.120 0.261 0.750 1.0
Ni Ni7 1 0.380 0.739 0.250 1.0
Ni Ni8 1 0.880 0.739 0.250 1.0
Ni Ni9 1 0.620 0.261 0.750 1.0
O O10 1 0.500 1.000 0.746 1.0
O O11 1 0.500 0.000 0.254 1.0
O O12 1 0.000 1.000 0.754 1.0
O O13 1 1.000 0.000 0.246 1.0
O O14 1 0.753 0.495 0.768 1.0
O O15 1 0.247 0.505 0.232 1.0
O O16 1 0.747 0.505 0.268 1.0
O O17 1 0.253 0.495 0.732 1.0
O O18 1 0.356 0.763 0.497 1.0
O O19 1 0.119 0.237 0.503 1.0
O O20 1 0.144 0.237 0.997 1.0
O O21 1 0.381 0.763 0.003 1.0
O O22 1 0.644 0.237 0.503 1.0
O O23 1 0.881 0.763 0.497 1.0
O O24 1 0.856 0.763 0.003 1.0
O O25 1 0.619 0.237 0.997 1.0
[/CIF]
| false |
Eu2Ge2Se5 | 5.813537 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.335
_cell_length_b 8.515
_cell_length_c 12.048
_cell_angle_alpha 49.641
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Ge2Se5
_chemical_formula_sum 'Eu8 Ge8 Se20'
_cell_volume 964.307
_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
Eu Eu0 1 0.338 0.014 0.529 1.0
Eu Eu1 1 0.838 0.986 0.971 1.0
Eu Eu2 1 0.196 0.536 0.521 1.0
Eu Eu3 1 0.662 0.986 0.471 1.0
Eu Eu4 1 0.696 0.464 0.979 1.0
Eu Eu5 1 0.162 0.014 0.029 1.0
Eu Eu6 1 0.804 0.464 0.479 1.0
Eu Eu7 1 0.304 0.536 0.021 1.0
Ge Ge8 1 0.480 0.486 0.314 1.0
Ge Ge9 1 0.550 0.844 0.165 1.0
Ge Ge10 1 0.520 0.514 0.686 1.0
Ge Ge11 1 0.980 0.514 0.186 1.0
Ge Ge12 1 0.950 0.844 0.665 1.0
Ge Ge13 1 0.450 0.156 0.835 1.0
Ge Ge14 1 0.050 0.156 0.335 1.0
Ge Ge15 1 0.020 0.486 0.814 1.0
Se Se16 1 0.493 0.684 0.785 1.0
Se Se17 1 0.094 0.102 0.559 1.0
Se Se18 1 0.007 0.684 0.285 1.0
Se Se19 1 0.210 0.060 0.277 1.0
Se Se20 1 0.561 0.245 0.547 1.0
Se Se21 1 0.284 0.517 0.293 1.0
Se Se22 1 0.710 0.940 0.223 1.0
Se Se23 1 0.939 0.245 0.047 1.0
Se Se24 1 0.061 0.755 0.953 1.0
Se Se25 1 0.406 0.102 0.059 1.0
Se Se26 1 0.790 0.940 0.723 1.0
Se Se27 1 0.716 0.483 0.707 1.0
Se Se28 1 0.216 0.517 0.793 1.0
Se Se29 1 0.290 0.060 0.777 1.0
Se Se30 1 0.906 0.898 0.441 1.0
Se Se31 1 0.784 0.483 0.207 1.0
Se Se32 1 0.993 0.316 0.715 1.0
Se Se33 1 0.439 0.755 0.453 1.0
Se Se34 1 0.507 0.316 0.215 1.0
Se Se35 1 0.594 0.898 0.941 1.0
[/CIF]
| false |
Mg14Ge5O24 | 4.102046 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.937
_cell_length_b 10.218
_cell_length_c 14.512
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14Ge5O24
_chemical_formula_sum 'Mg28 Ge10 O48'
_cell_volume 880.420
_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
Mg Mg0 1 0.500 0.500 0.000 1.0
Mg Mg1 1 0.500 0.000 0.500 1.0
Mg Mg2 1 0.500 0.000 0.000 1.0
Mg Mg3 1 0.500 0.500 0.500 1.0
Mg Mg4 1 0.000 0.822 0.825 1.0
Mg Mg5 1 0.000 0.178 0.175 1.0
Mg Mg6 1 0.000 0.322 0.675 1.0
Mg Mg7 1 0.000 0.678 0.325 1.0
Mg Mg8 1 0.500 0.853 0.674 1.0
Mg Mg9 1 0.500 0.147 0.326 1.0
Mg Mg10 1 0.500 0.353 0.826 1.0
Mg Mg11 1 0.500 0.647 0.174 1.0
Mg Mg12 1 0.757 0.749 0.004 1.0
Mg Mg13 1 0.757 0.251 0.996 1.0
Mg Mg14 1 0.243 0.249 0.496 1.0
Mg Mg15 1 0.243 0.751 0.504 1.0
Mg Mg16 1 0.243 0.251 0.996 1.0
Mg Mg17 1 0.243 0.749 0.004 1.0
Mg Mg18 1 0.757 0.751 0.504 1.0
Mg Mg19 1 0.757 0.249 0.496 1.0
Mg Mg20 1 0.754 0.581 0.668 1.0
Mg Mg21 1 0.754 0.419 0.332 1.0
Mg Mg22 1 0.246 0.081 0.832 1.0
Mg Mg23 1 0.246 0.919 0.168 1.0
Mg Mg24 1 0.246 0.419 0.332 1.0
Mg Mg25 1 0.246 0.581 0.668 1.0
Mg Mg26 1 0.754 0.919 0.168 1.0
Mg Mg27 1 0.754 0.081 0.832 1.0
Ge Ge28 1 0.000 0.000 0.000 1.0
Ge Ge29 1 0.000 0.500 0.500 1.0
Ge Ge30 1 0.000 0.499 0.874 1.0
Ge Ge31 1 0.000 0.501 0.126 1.0
Ge Ge32 1 0.000 0.999 0.626 1.0
Ge Ge33 1 0.000 0.001 0.374 1.0
Ge Ge34 1 0.500 0.675 0.814 1.0
Ge Ge35 1 0.500 0.325 0.186 1.0
Ge Ge36 1 0.500 0.175 0.686 1.0
Ge Ge37 1 0.500 0.825 0.314 1.0
O O38 1 0.000 0.663 0.916 1.0
O O39 1 0.000 0.337 0.084 1.0
O O40 1 0.000 0.163 0.584 1.0
O O41 1 0.000 0.837 0.416 1.0
O O42 1 0.000 0.652 0.578 1.0
O O43 1 0.000 0.348 0.422 1.0
O O44 1 0.000 0.152 0.922 1.0
O O45 1 0.000 0.848 0.078 1.0
O O46 1 0.000 0.997 0.748 1.0
O O47 1 0.000 0.003 0.252 1.0
O O48 1 0.000 0.497 0.752 1.0
O O49 1 0.000 0.503 0.248 1.0
O O50 1 0.500 0.670 0.932 1.0
O O51 1 0.500 0.330 0.068 1.0
O O52 1 0.500 0.170 0.568 1.0
O O53 1 0.500 0.830 0.432 1.0
O O54 1 0.500 0.668 0.586 1.0
O O55 1 0.500 0.332 0.414 1.0
O O56 1 0.500 0.168 0.914 1.0
O O57 1 0.500 0.832 0.086 1.0
O O58 1 0.500 0.022 0.744 1.0
O O59 1 0.500 0.978 0.256 1.0
O O60 1 0.500 0.522 0.756 1.0
O O61 1 0.500 0.478 0.244 1.0
O O62 1 0.775 0.922 0.924 1.0
O O63 1 0.775 0.078 0.076 1.0
O O64 1 0.225 0.422 0.576 1.0
O O65 1 0.225 0.578 0.424 1.0
O O66 1 0.225 0.078 0.076 1.0
O O67 1 0.225 0.922 0.924 1.0
O O68 1 0.775 0.578 0.424 1.0
O O69 1 0.775 0.422 0.576 1.0
O O70 1 0.751 0.919 0.586 1.0
O O71 1 0.751 0.081 0.414 1.0
O O72 1 0.249 0.419 0.914 1.0
O O73 1 0.249 0.581 0.086 1.0
O O74 1 0.249 0.081 0.414 1.0
O O75 1 0.249 0.919 0.586 1.0
O O76 1 0.751 0.581 0.086 1.0
O O77 1 0.751 0.419 0.914 1.0
O O78 1 0.729 0.749 0.756 1.0
O O79 1 0.729 0.251 0.244 1.0
O O80 1 0.271 0.249 0.744 1.0
O O81 1 0.271 0.751 0.256 1.0
O O82 1 0.271 0.251 0.244 1.0
O O83 1 0.271 0.749 0.756 1.0
O O84 1 0.729 0.751 0.256 1.0
O O85 1 0.729 0.249 0.744 1.0
[/CIF]
| true |
Mg(TiN)2 | 3.213073 | P-4m2 | 115 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.140
_cell_length_b 3.140
_cell_length_c 7.761
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(TiN)2
_chemical_formula_sum 'Mg1 Ti2 N2'
_cell_volume 76.515
_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
Ti Ti1 1 0.500 0.500 0.686 1.0
Ti Ti2 1 0.500 0.500 0.314 1.0
N N3 1 0.500 0.000 0.176 1.0
N N4 1 0.000 0.500 0.824 1.0
[/CIF]
| false |
WO3 | 6.674643 | Pbcn | 60 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.868
_cell_length_b 3.886
_cell_length_c 7.676
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W2 O6'
_cell_volume 115.355
_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
O O0 1 0.000 0.500 0.000 1.0
O O1 1 0.000 0.500 0.500 1.0
O O2 1 0.513 0.500 0.250 1.0
O O3 1 0.487 0.500 0.750 1.0
O O4 1 0.993 1.000 0.750 1.0
O O5 1 0.007 1.000 0.250 1.0
W W6 1 0.033 0.500 0.250 1.0
W W7 1 0.967 0.500 0.750 1.0
[/CIF]
| false |
La12Ni6Pb | 6.873621 | Im-3 | 204 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.873
_cell_length_b 8.873
_cell_length_c 8.873
_cell_angle_alpha 109.469
_cell_angle_beta 109.473
_cell_angle_gamma 109.469
_symmetry_Int_Tables_number 1
_chemical_formula_structural La12Ni6Pb
_chemical_formula_sum 'La12 Ni6 Pb1'
_cell_volume 537.815
_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
La La0 1 0.818 0.687 0.505 1.0
La La1 1 0.182 0.313 0.495 1.0
La La2 1 0.182 0.687 0.870 1.0
La La3 1 0.818 0.313 0.130 1.0
La La4 1 0.687 0.505 0.818 1.0
La La5 1 0.313 0.495 0.182 1.0
La La6 1 0.687 0.870 0.182 1.0
La La7 1 0.313 0.130 0.818 1.0
La La8 1 0.505 0.818 0.687 1.0
La La9 1 0.495 0.182 0.313 1.0
La La10 1 0.130 0.818 0.313 1.0
La La11 1 0.870 0.182 0.687 1.0
Ni Ni12 1 0.875 0.375 0.500 1.0
Ni Ni13 1 0.125 0.625 0.500 1.0
Ni Ni14 1 0.375 0.500 0.875 1.0
Ni Ni15 1 0.625 0.500 0.125 1.0
Ni Ni16 1 0.500 0.875 0.375 1.0
Ni Ni17 1 0.500 0.125 0.625 1.0
Pb Pb18 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Rb2CuMoI6 | 4.827809 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.098
_cell_length_b 8.098
_cell_length_c 8.098
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuMoI6
_chemical_formula_sum 'Rb2 Cu1 Mo1 I6'
_cell_volume 375.544
_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 0.750 0.750 0.750 1.0
Rb Rb1 1 0.250 0.250 0.250 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
I I4 1 0.752 0.248 0.248 1.0
I I5 1 0.248 0.248 0.752 1.0
I I6 1 0.248 0.752 0.752 1.0
I I7 1 0.248 0.752 0.248 1.0
I I8 1 0.752 0.248 0.752 1.0
I I9 1 0.752 0.752 0.248 1.0
[/CIF]
| false |
BaCrO3 | 5.885323 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.741
_cell_length_b 5.741
_cell_length_c 32.846
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrO3
_chemical_formula_sum 'Ba14 Cr14 O42'
_cell_volume 937.440
_cell_formula_units_Z 14
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 0.000 0.606 1.0
Ba Ba1 1 0.000 0.000 0.106 1.0
Ba Ba2 1 0.333 0.667 0.321 1.0
Ba Ba3 1 0.667 0.333 0.679 1.0
Ba Ba4 1 0.000 0.000 0.394 1.0
Ba Ba5 1 0.333 0.667 0.039 1.0
Ba Ba6 1 0.333 0.667 0.179 1.0
Ba Ba7 1 0.667 0.333 0.539 1.0
Ba Ba8 1 0.667 0.333 0.961 1.0
Ba Ba9 1 0.667 0.333 0.821 1.0
Ba Ba10 1 0.667 0.333 0.250 1.0
Ba Ba11 1 0.000 0.000 0.894 1.0
Ba Ba12 1 0.333 0.667 0.461 1.0
Ba Ba13 1 0.333 0.667 0.750 1.0
Cr Cr14 1 0.333 0.667 0.646 1.0
Cr Cr15 1 0.667 0.333 0.354 1.0
Cr Cr16 1 0.333 0.667 0.565 1.0
Cr Cr17 1 0.667 0.333 0.435 1.0
Cr Cr18 1 0.000 0.000 0.210 1.0
Cr Cr19 1 0.000 0.000 0.290 1.0
Cr Cr20 1 0.667 0.333 0.146 1.0
Cr Cr21 1 0.000 0.000 0.710 1.0
Cr Cr22 1 0.000 0.000 0.500 1.0
Cr Cr23 1 0.000 0.000 0.790 1.0
Cr Cr24 1 0.333 0.667 0.935 1.0
Cr Cr25 1 0.667 0.333 0.065 1.0
Cr Cr26 1 0.333 0.667 0.854 1.0
Cr Cr27 1 0.000 0.000 0.000 1.0
O O28 1 0.294 0.147 0.750 1.0
O O29 1 0.853 0.706 0.750 1.0
O O30 1 0.329 0.165 0.322 1.0
O O31 1 0.853 0.147 0.750 1.0
O O32 1 0.480 0.520 0.606 1.0
O O33 1 0.170 0.340 0.535 1.0
O O34 1 0.165 0.329 0.822 1.0
O O35 1 0.959 0.480 0.106 1.0
O O36 1 0.041 0.520 0.606 1.0
O O37 1 0.480 0.959 0.894 1.0
O O38 1 0.147 0.294 0.250 1.0
O O39 1 0.340 0.170 0.035 1.0
O O40 1 0.170 0.830 0.965 1.0
O O41 1 0.329 0.165 0.178 1.0
O O42 1 0.830 0.170 0.465 1.0
O O43 1 0.660 0.830 0.965 1.0
O O44 1 0.671 0.835 0.822 1.0
O O45 1 0.165 0.835 0.678 1.0
O O46 1 0.041 0.520 0.894 1.0
O O47 1 0.165 0.835 0.822 1.0
O O48 1 0.830 0.170 0.035 1.0
O O49 1 0.660 0.830 0.535 1.0
O O50 1 0.170 0.830 0.535 1.0
O O51 1 0.835 0.671 0.178 1.0
O O52 1 0.959 0.480 0.394 1.0
O O53 1 0.480 0.959 0.606 1.0
O O54 1 0.340 0.170 0.465 1.0
O O55 1 0.520 0.041 0.394 1.0
O O56 1 0.165 0.329 0.678 1.0
O O57 1 0.520 0.480 0.106 1.0
O O58 1 0.706 0.853 0.250 1.0
O O59 1 0.147 0.853 0.250 1.0
O O60 1 0.830 0.660 0.035 1.0
O O61 1 0.830 0.660 0.465 1.0
O O62 1 0.170 0.340 0.965 1.0
O O63 1 0.520 0.480 0.394 1.0
O O64 1 0.835 0.165 0.178 1.0
O O65 1 0.671 0.835 0.678 1.0
O O66 1 0.480 0.520 0.894 1.0
O O67 1 0.835 0.671 0.322 1.0
O O68 1 0.835 0.165 0.322 1.0
O O69 1 0.520 0.041 0.106 1.0
[/CIF]
| true |
LiFe(PO3)3 | 2.669952 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.564
_cell_length_b 6.754
_cell_length_c 9.806
_cell_angle_alpha 90.001
_cell_angle_beta 90.085
_cell_angle_gamma 120.964
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(PO3)3
_chemical_formula_sum 'Li2 Fe2 P6 O18'
_cell_volume 372.791
_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 0.682 0.481 0.526 1.0
Li Li1 1 0.683 0.202 0.026 1.0
Fe Fe2 1 0.327 0.661 0.997 1.0
Fe Fe3 1 0.327 0.666 0.497 1.0
P P4 1 0.038 0.764 0.749 1.0
P P5 1 0.244 0.969 0.243 1.0
P P6 1 0.038 0.273 0.249 1.0
P P7 1 0.244 0.275 0.743 1.0
P P8 1 0.722 0.959 0.753 1.0
P P9 1 0.722 0.763 0.252 1.0
O O10 1 0.074 0.655 0.872 1.0
O O11 1 0.013 0.651 0.612 1.0
O O12 1 0.373 0.971 0.116 1.0
O O13 1 0.330 0.941 0.379 1.0
O O14 1 0.013 0.363 0.112 1.0
O O15 1 0.075 0.419 0.372 1.0
O O16 1 0.329 0.389 0.879 1.0
O O17 1 0.373 0.402 0.616 1.0
O O18 1 0.570 0.905 0.628 1.0
O O19 1 0.621 0.977 0.887 1.0
O O20 1 0.239 0.206 0.243 1.0
O O21 1 0.239 0.033 0.743 1.0
O O22 1 0.621 0.644 0.387 1.0
O O23 1 0.570 0.665 0.128 1.0
O O24 1 0.799 0.770 0.774 1.0
O O25 1 0.967 0.774 0.221 1.0
O O26 1 0.799 0.029 0.274 1.0
O O27 1 0.967 0.192 0.721 1.0
[/CIF]
| false |
H5CN3 | 1.18923 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.504
_cell_length_b 9.208
_cell_length_c 16.853
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H5CN3
_chemical_formula_sum 'H80 C16 N48'
_cell_volume 1319.696
_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
H H0 1 0.647 0.603 0.140 1.0
H H1 1 0.147 0.897 0.860 1.0
H H2 1 0.353 0.103 0.360 1.0
H H3 1 0.853 0.397 0.640 1.0
H H4 1 0.353 0.397 0.860 1.0
H H5 1 0.853 0.103 0.140 1.0
H H6 1 0.647 0.897 0.640 1.0
H H7 1 0.147 0.603 0.360 1.0
H H8 1 0.384 0.696 0.138 1.0
H H9 1 0.884 0.804 0.862 1.0
H H10 1 0.616 0.196 0.362 1.0
H H11 1 0.116 0.304 0.638 1.0
H H12 1 0.616 0.304 0.862 1.0
H H13 1 0.116 0.196 0.138 1.0
H H14 1 0.384 0.804 0.638 1.0
H H15 1 0.884 0.696 0.362 1.0
H H16 1 0.260 0.621 0.206 1.0
H H17 1 0.760 0.879 0.794 1.0
H H18 1 0.740 0.121 0.294 1.0
H H19 1 0.240 0.379 0.706 1.0
H H20 1 0.740 0.379 0.794 1.0
H H21 1 0.240 0.121 0.206 1.0
H H22 1 0.260 0.879 0.706 1.0
H H23 1 0.760 0.621 0.294 1.0
H H24 1 0.310 0.428 0.275 1.0
H H25 1 0.810 0.072 0.725 1.0
H H26 1 0.690 0.928 0.225 1.0
H H27 1 0.190 0.572 0.775 1.0
H H28 1 0.690 0.572 0.725 1.0
H H29 1 0.190 0.928 0.275 1.0
H H30 1 0.310 0.072 0.775 1.0
H H31 1 0.810 0.428 0.225 1.0
H H32 1 0.489 0.334 0.266 1.0
H H33 1 0.989 0.166 0.734 1.0
H H34 1 0.511 0.834 0.234 1.0
H H35 1 0.011 0.666 0.766 1.0
H H36 1 0.511 0.666 0.734 1.0
H H37 1 0.011 0.834 0.266 1.0
H H38 1 0.489 0.166 0.766 1.0
H H39 1 0.989 0.334 0.234 1.0
H H40 1 0.479 0.284 0.615 1.0
H H41 1 0.979 0.216 0.385 1.0
H H42 1 0.521 0.784 0.885 1.0
H H43 1 0.021 0.716 0.115 1.0
H H44 1 0.521 0.716 0.385 1.0
H H45 1 0.021 0.784 0.615 1.0
H H46 1 0.479 0.216 0.115 1.0
H H47 1 0.979 0.284 0.885 1.0
H H48 1 0.699 0.142 0.600 1.0
H H49 1 0.199 0.358 0.400 1.0
H H50 1 0.301 0.642 0.900 1.0
H H51 1 0.801 0.858 0.100 1.0
H H52 1 0.301 0.858 0.400 1.0
H H53 1 0.801 0.642 0.600 1.0
H H54 1 0.699 0.358 0.100 1.0
H H55 1 0.199 0.142 0.900 1.0
H H56 1 0.824 0.185 0.520 1.0
H H57 1 0.324 0.315 0.480 1.0
H H58 1 0.176 0.685 0.980 1.0
H H59 1 0.676 0.815 0.020 1.0
H H60 1 0.176 0.815 0.480 1.0
H H61 1 0.676 0.685 0.520 1.0
H H62 1 0.824 0.315 0.020 1.0
H H63 1 0.324 0.185 0.980 1.0
H H64 1 0.772 0.369 0.440 1.0
H H65 1 0.272 0.131 0.560 1.0
H H66 1 0.228 0.869 0.060 1.0
H H67 1 0.728 0.631 0.940 1.0
H H68 1 0.228 0.631 0.560 1.0
H H69 1 0.728 0.869 0.440 1.0
H H70 1 0.772 0.131 0.940 1.0
H H71 1 0.272 0.369 0.060 1.0
H H72 1 0.602 0.469 0.444 1.0
H H73 1 0.102 0.031 0.556 1.0
H H74 1 0.398 0.969 0.056 1.0
H H75 1 0.898 0.531 0.944 1.0
H H76 1 0.398 0.531 0.556 1.0
H H77 1 0.898 0.969 0.444 1.0
H H78 1 0.602 0.031 0.944 1.0
H H79 1 0.102 0.469 0.056 1.0
C C80 1 0.474 0.519 0.200 1.0
C C81 1 0.974 0.981 0.800 1.0
C C82 1 0.526 0.019 0.300 1.0
C C83 1 0.026 0.481 0.700 1.0
C C84 1 0.526 0.481 0.800 1.0
C C85 1 0.026 0.019 0.200 1.0
C C86 1 0.474 0.981 0.700 1.0
C C87 1 0.974 0.519 0.300 1.0
C C88 1 0.623 0.307 0.528 1.0
C C89 1 0.123 0.193 0.472 1.0
C C90 1 0.377 0.807 0.972 1.0
C C91 1 0.877 0.693 0.028 1.0
C C92 1 0.377 0.693 0.472 1.0
C C93 1 0.877 0.807 0.528 1.0
C C94 1 0.623 0.193 0.028 1.0
C C95 1 0.123 0.307 0.972 1.0
N N96 1 0.619 0.513 0.173 1.0
N N97 1 0.119 0.987 0.827 1.0
N N98 1 0.381 0.013 0.327 1.0
N N99 1 0.881 0.487 0.673 1.0
N N100 1 0.381 0.487 0.827 1.0
N N101 1 0.881 0.013 0.173 1.0
N N102 1 0.619 0.987 0.673 1.0
N N103 1 0.119 0.513 0.327 1.0
N N104 1 0.373 0.635 0.188 1.0
N N105 1 0.873 0.865 0.812 1.0
N N106 1 0.627 0.135 0.312 1.0
N N107 1 0.127 0.365 0.688 1.0
N N108 1 0.627 0.365 0.812 1.0
N N109 1 0.127 0.135 0.188 1.0
N N110 1 0.373 0.865 0.688 1.0
N N111 1 0.873 0.635 0.312 1.0
N N112 1 0.412 0.408 0.244 1.0
N N113 1 0.912 0.092 0.756 1.0
N N114 1 0.588 0.908 0.256 1.0
N N115 1 0.088 0.592 0.744 1.0
N N116 1 0.588 0.592 0.756 1.0
N N117 1 0.088 0.908 0.244 1.0
N N118 1 0.412 0.092 0.744 1.0
N N119 1 0.912 0.408 0.256 1.0
N N120 1 0.487 0.337 0.562 1.0
N N121 1 0.987 0.163 0.438 1.0
N N122 1 0.513 0.837 0.938 1.0
N N123 1 0.013 0.663 0.062 1.0
N N124 1 0.513 0.663 0.438 1.0
N N125 1 0.013 0.837 0.562 1.0
N N126 1 0.487 0.163 0.062 1.0
N N127 1 0.987 0.337 0.938 1.0
N N128 1 0.735 0.216 0.558 1.0
N N129 1 0.235 0.284 0.442 1.0
N N130 1 0.265 0.716 0.942 1.0
N N131 1 0.765 0.784 0.058 1.0
N N132 1 0.265 0.784 0.442 1.0
N N133 1 0.765 0.716 0.558 1.0
N N134 1 0.735 0.284 0.058 1.0
N N135 1 0.235 0.216 0.942 1.0
N N136 1 0.656 0.370 0.455 1.0
N N137 1 0.156 0.130 0.545 1.0
N N138 1 0.344 0.870 0.045 1.0
N N139 1 0.844 0.630 0.955 1.0
N N140 1 0.344 0.630 0.545 1.0
N N141 1 0.844 0.870 0.455 1.0
N N142 1 0.656 0.130 0.955 1.0
N N143 1 0.156 0.370 0.045 1.0
[/CIF]
| true |
Ba2Sc2B4O11 | 4.001619 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.377
_cell_length_b 9.377
_cell_length_c 6.424
_cell_angle_alpha 81.308
_cell_angle_beta 81.308
_cell_angle_gamma 60.599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sc2B4O11
_chemical_formula_sum 'Ba4 Sc4 B8 O22'
_cell_volume 484.518
_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
Ba Ba0 1 0.472 0.803 0.575 1.0
Ba Ba1 1 0.803 0.472 0.075 1.0
Ba Ba2 1 0.197 0.528 0.925 1.0
Ba Ba3 1 0.528 0.197 0.425 1.0
Sc Sc4 1 0.000 0.000 0.500 1.0
Sc Sc5 1 0.500 0.000 0.000 1.0
Sc Sc6 1 0.000 0.500 0.500 1.0
Sc Sc7 1 0.000 0.000 0.000 1.0
B B8 1 0.279 0.620 0.412 1.0
B B9 1 0.380 0.721 0.088 1.0
B B10 1 0.829 0.831 0.255 1.0
B B11 1 0.171 0.169 0.745 1.0
B B12 1 0.169 0.171 0.245 1.0
B B13 1 0.831 0.829 0.755 1.0
B B14 1 0.721 0.380 0.588 1.0
B B15 1 0.620 0.279 0.912 1.0
O O16 1 0.786 0.234 0.502 1.0
O O17 1 0.333 0.071 0.265 1.0
O O18 1 0.072 0.102 0.206 1.0
O O19 1 0.095 0.337 0.263 1.0
O O20 1 0.762 0.502 0.521 1.0
O O21 1 0.663 0.905 0.237 1.0
O O22 1 0.071 0.333 0.765 1.0
O O23 1 0.898 0.928 0.294 1.0
O O24 1 0.905 0.663 0.737 1.0
O O25 1 0.414 0.586 0.250 1.0
O O26 1 0.238 0.498 0.479 1.0
O O27 1 0.928 0.898 0.794 1.0
O O28 1 0.586 0.414 0.750 1.0
O O29 1 0.498 0.238 0.979 1.0
O O30 1 0.102 0.072 0.706 1.0
O O31 1 0.929 0.667 0.235 1.0
O O32 1 0.766 0.214 0.998 1.0
O O33 1 0.214 0.766 0.498 1.0
O O34 1 0.234 0.786 0.002 1.0
O O35 1 0.337 0.095 0.763 1.0
O O36 1 0.502 0.762 0.021 1.0
O O37 1 0.667 0.929 0.735 1.0
[/CIF]
| false |
La9ErO15 | 6.711848 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.972
_cell_length_b 6.790
_cell_length_c 7.302
_cell_angle_alpha 62.296
_cell_angle_beta 108.058
_cell_angle_gamma 90.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural La9ErO15
_chemical_formula_sum 'La9 Er1 O15'
_cell_volume 410.047
_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
La La0 1 0.451 0.231 0.205 1.0
La La1 1 0.847 0.033 0.599 1.0
La La2 1 0.252 0.831 0.005 1.0
La La3 1 0.047 0.433 0.800 1.0
La La4 1 0.353 0.370 0.595 1.0
La La5 1 0.949 0.570 0.197 1.0
La La6 1 0.749 0.170 0.992 1.0
La La7 1 0.151 0.969 0.397 1.0
La La8 1 0.552 0.766 0.796 1.0
Er Er9 1 0.653 0.640 0.386 1.0
O O10 1 0.999 1.000 0.999 1.0
O O11 1 0.670 0.991 0.321 1.0
O O12 1 0.200 0.400 0.200 1.0
O O13 1 0.128 0.591 0.483 1.0
O O14 1 0.479 0.608 0.131 1.0
O O15 1 0.271 0.208 0.918 1.0
O O16 1 0.928 0.192 0.284 1.0
O O17 1 0.601 0.206 0.600 1.0
O O18 1 0.727 0.789 0.090 1.0
O O19 1 0.529 0.390 0.889 1.0
O O20 1 0.071 0.809 0.717 1.0
O O21 1 0.861 0.418 0.511 1.0
O O22 1 0.404 0.794 0.404 1.0
O O23 1 0.330 0.990 0.684 1.0
O O24 1 0.796 0.600 0.796 1.0
[/CIF]
| false |
I3O8 | 4.83511 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.885
_cell_length_b 7.691
_cell_length_c 13.814
_cell_angle_alpha 56.537
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I3O8
_chemical_formula_sum 'I12 O32'
_cell_volume 698.830
_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
I I0 1 0.769 0.333 0.907 1.0
I I1 1 0.731 0.333 0.407 1.0
I I2 1 0.231 0.667 0.093 1.0
I I3 1 0.269 0.667 0.593 1.0
I I4 1 0.262 0.443 0.896 1.0
I I5 1 0.238 0.443 0.396 1.0
I I6 1 0.738 0.557 0.104 1.0
I I7 1 0.762 0.557 0.604 1.0
I I8 1 0.955 0.943 0.812 1.0
I I9 1 0.545 0.943 0.312 1.0
I I10 1 0.045 0.057 0.188 1.0
I I11 1 0.455 0.057 0.688 1.0
O O12 1 0.707 0.516 0.948 1.0
O O13 1 0.793 0.516 0.448 1.0
O O14 1 0.293 0.484 0.052 1.0
O O15 1 0.207 0.484 0.552 1.0
O O16 1 0.564 0.224 0.917 1.0
O O17 1 0.936 0.224 0.417 1.0
O O18 1 0.436 0.776 0.083 1.0
O O19 1 0.064 0.776 0.583 1.0
O O20 1 0.177 0.183 0.991 1.0
O O21 1 0.323 0.183 0.491 1.0
O O22 1 0.823 0.817 0.009 1.0
O O23 1 0.677 0.817 0.509 1.0
O O24 1 0.056 0.577 0.864 1.0
O O25 1 0.444 0.577 0.364 1.0
O O26 1 0.944 0.423 0.136 1.0
O O27 1 0.556 0.423 0.636 1.0
O O28 1 0.253 0.424 0.759 1.0
O O29 1 0.247 0.424 0.259 1.0
O O30 1 0.747 0.576 0.241 1.0
O O31 1 0.753 0.576 0.741 1.0
O O32 1 0.550 0.928 0.833 1.0
O O33 1 0.950 0.928 0.333 1.0
O O34 1 0.450 0.072 0.167 1.0
O O35 1 0.050 0.072 0.667 1.0
O O36 1 0.155 0.913 0.890 1.0
O O37 1 0.345 0.913 0.390 1.0
O O38 1 0.845 0.087 0.110 1.0
O O39 1 0.655 0.087 0.610 1.0
O O40 1 0.888 0.201 0.785 1.0
O O41 1 0.612 0.201 0.285 1.0
O O42 1 0.112 0.799 0.215 1.0
O O43 1 0.388 0.799 0.715 1.0
[/CIF]
| false |
Na5La2Ta2Si3(PO8)3 | 3.76315 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.346
_cell_length_b 9.383
_cell_length_c 22.776
_cell_angle_alpha 90.275
_cell_angle_beta 89.823
_cell_angle_gamma 119.291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5La2Ta2Si3(PO8)3
_chemical_formula_sum 'Na15 La6 Ta6 Si9 P9 O72'
_cell_volume 1741.867
_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 0.990 0.639 0.241 1.0
Na Na1 1 0.355 0.013 0.742 1.0
Na Na2 1 0.036 0.689 0.577 1.0
Na Na3 1 0.648 0.979 0.581 1.0
Na Na4 1 0.306 0.962 0.077 1.0
Na Na5 1 0.019 0.356 0.083 1.0
Na Na6 1 0.996 0.686 0.914 1.0
Na Na7 1 0.981 0.313 0.410 1.0
Na Na8 1 0.317 0.011 0.414 1.0
Na Na9 1 0.981 0.985 0.497 1.0
Na Na10 1 0.997 0.005 0.999 1.0
Na Na11 1 0.675 0.318 0.835 1.0
Na Na12 1 0.668 0.330 0.333 1.0
Na Na13 1 0.353 0.652 0.168 1.0
Na Na14 1 0.344 0.641 0.666 1.0
La La15 1 0.984 0.996 0.348 1.0
La La16 1 0.996 0.012 0.853 1.0
La La17 1 0.672 0.340 0.688 1.0
La La18 1 0.661 0.327 0.186 1.0
La La19 1 0.342 0.663 0.014 1.0
La La20 1 0.345 0.665 0.515 1.0
Ta Ta21 1 0.998 0.001 0.647 1.0
Ta Ta22 1 0.999 0.002 0.148 1.0
Ta Ta23 1 0.655 0.332 0.981 1.0
Ta Ta24 1 0.663 0.339 0.481 1.0
Ta Ta25 1 0.335 0.665 0.316 1.0
Ta Ta26 1 0.344 0.671 0.815 1.0
Si Si27 1 0.023 0.315 0.253 1.0
Si Si28 1 0.688 0.979 0.750 1.0
Si Si29 1 0.363 0.047 0.584 1.0
Si Si30 1 0.685 0.644 0.585 1.0
Si Si31 1 0.952 0.637 0.084 1.0
Si Si32 1 0.354 0.315 0.085 1.0
Si Si33 1 0.353 0.973 0.920 1.0
Si Si34 1 0.626 0.980 0.419 1.0
Si Si35 1 0.026 0.653 0.420 1.0
P P36 1 0.286 0.975 0.252 1.0
P P37 1 0.691 0.716 0.248 1.0
P P38 1 0.278 0.304 0.749 1.0
P P39 1 0.026 0.717 0.752 1.0
P P40 1 0.953 0.313 0.580 1.0
P P41 1 0.688 0.049 0.081 1.0
P P42 1 0.623 0.639 0.914 1.0
P P43 1 0.023 0.385 0.918 1.0
P P44 1 0.353 0.377 0.413 1.0
O O45 1 0.216 0.992 0.310 1.0
O O46 1 0.787 0.771 0.305 1.0
O O47 1 0.004 0.229 0.315 1.0
O O48 1 0.218 0.204 0.805 1.0
O O49 1 0.012 0.792 0.809 1.0
O O50 1 0.787 0.002 0.808 1.0
O O51 1 0.801 0.969 0.691 1.0
O O52 1 0.156 0.199 0.696 1.0
O O53 1 0.042 0.840 0.699 1.0
O O54 1 0.800 0.840 0.197 1.0
O O55 1 0.028 0.191 0.197 1.0
O O56 1 0.161 0.959 0.199 1.0
O O57 1 0.881 0.340 0.635 1.0
O O58 1 0.473 0.110 0.642 1.0
O O59 1 0.669 0.544 0.642 1.0
O O60 1 0.893 0.527 0.142 1.0
O O61 1 0.657 0.113 0.137 1.0
O O62 1 0.456 0.338 0.143 1.0
O O63 1 0.468 0.298 0.027 1.0
O O64 1 0.824 0.524 0.027 1.0
O O65 1 0.708 0.173 0.029 1.0
O O66 1 0.475 0.176 0.527 1.0
O O67 1 0.700 0.531 0.527 1.0
O O68 1 0.833 0.294 0.526 1.0
O O69 1 0.568 0.675 0.972 1.0
O O70 1 0.101 0.451 0.978 1.0
O O71 1 0.327 0.880 0.981 1.0
O O72 1 0.560 0.894 0.481 1.0
O O73 1 0.300 0.428 0.468 1.0
O O74 1 0.119 0.669 0.480 1.0
O O75 1 0.146 0.632 0.364 1.0
O O76 1 0.494 0.855 0.365 1.0
O O77 1 0.373 0.500 0.361 1.0
O O78 1 0.138 0.504 0.868 1.0
O O79 1 0.367 0.851 0.864 1.0
O O80 1 0.501 0.626 0.863 1.0
O O81 1 0.015 0.817 0.413 1.0
O O82 1 0.817 0.027 0.415 1.0
O O83 1 0.225 0.199 0.401 1.0
O O84 1 0.989 0.209 0.914 1.0
O O85 1 0.190 0.989 0.912 1.0
O O86 1 0.801 0.769 0.904 1.0
O O87 1 0.950 0.142 0.585 1.0
O O88 1 0.183 0.045 0.593 1.0
O O89 1 0.869 0.820 0.589 1.0
O O90 1 0.956 0.817 0.094 1.0
O O91 1 0.860 0.053 0.086 1.0
O O92 1 0.179 0.131 0.091 1.0
O O93 1 0.635 0.118 0.748 1.0
O O94 1 0.450 0.331 0.739 1.0
O O95 1 0.890 0.545 0.745 1.0
O O96 1 0.665 0.545 0.237 1.0
O O97 1 0.876 0.359 0.249 1.0
O O98 1 0.459 0.112 0.244 1.0
O O99 1 0.617 0.468 0.919 1.0
O O100 1 0.857 0.391 0.917 1.0
O O101 1 0.527 0.152 0.924 1.0
O O102 1 0.616 0.155 0.420 1.0
O O103 1 0.525 0.385 0.421 1.0
O O104 1 0.849 0.476 0.422 1.0
O O105 1 0.300 0.453 0.079 1.0
O O106 1 0.142 0.678 0.075 1.0
O O107 1 0.547 0.876 0.072 1.0
O O108 1 0.320 0.859 0.576 1.0
O O109 1 0.544 0.693 0.582 1.0
O O110 1 0.126 0.454 0.573 1.0
O O111 1 0.282 0.804 0.253 1.0
O O112 1 0.525 0.717 0.253 1.0
O O113 1 0.202 0.493 0.256 1.0
O O114 1 0.280 0.472 0.756 1.0
O O115 1 0.198 0.718 0.754 1.0
O O116 1 0.509 0.797 0.757 1.0
[/CIF]
| true |
CaMg30CrO32 | 3.507933 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.592
_cell_length_b 8.592
_cell_length_c 8.548
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg30CrO32
_chemical_formula_sum 'Ca1 Mg30 Cr1 O32'
_cell_volume 631.095
_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 0.000 0.000 0.000 1.0
Mg Mg1 1 0.500 0.000 0.000 1.0
Mg Mg2 1 0.500 0.000 0.500 1.0
Mg Mg3 1 0.000 0.500 0.000 1.0
Mg Mg4 1 0.000 0.500 0.500 1.0
Mg Mg5 1 0.500 0.500 0.000 1.0
Mg Mg6 1 0.500 0.500 0.500 1.0
Mg Mg7 1 0.255 0.000 0.253 1.0
Mg Mg8 1 0.255 0.000 0.747 1.0
Mg Mg9 1 0.745 0.000 0.253 1.0
Mg Mg10 1 0.745 0.000 0.747 1.0
Mg Mg11 1 0.250 0.500 0.250 1.0
Mg Mg12 1 0.250 0.500 0.750 1.0
Mg Mg13 1 0.750 0.500 0.250 1.0
Mg Mg14 1 0.750 0.500 0.750 1.0
Mg Mg15 1 0.000 0.255 0.253 1.0
Mg Mg16 1 0.000 0.255 0.747 1.0
Mg Mg17 1 0.500 0.250 0.250 1.0
Mg Mg18 1 0.500 0.250 0.750 1.0
Mg Mg19 1 0.000 0.745 0.253 1.0
Mg Mg20 1 0.000 0.745 0.747 1.0
Mg Mg21 1 0.500 0.750 0.250 1.0
Mg Mg22 1 0.500 0.750 0.750 1.0
Mg Mg23 1 0.253 0.253 0.000 1.0
Mg Mg24 1 0.251 0.251 0.500 1.0
Mg Mg25 1 0.747 0.253 0.000 1.0
Mg Mg26 1 0.749 0.251 0.500 1.0
Mg Mg27 1 0.253 0.747 0.000 1.0
Mg Mg28 1 0.251 0.749 0.500 1.0
Mg Mg29 1 0.747 0.747 0.000 1.0
Mg Mg30 1 0.749 0.749 0.500 1.0
Cr Cr31 1 0.000 0.000 0.500 1.0
O O32 1 0.000 0.262 0.000 1.0
O O33 1 0.000 0.260 0.500 1.0
O O34 1 0.500 0.252 0.000 1.0
O O35 1 0.500 0.252 0.500 1.0
O O36 1 0.000 0.738 0.000 1.0
O O37 1 0.000 0.740 0.500 1.0
O O38 1 0.500 0.748 0.000 1.0
O O39 1 0.500 0.748 0.500 1.0
O O40 1 0.249 0.249 0.250 1.0
O O41 1 0.249 0.249 0.750 1.0
O O42 1 0.751 0.249 0.250 1.0
O O43 1 0.751 0.249 0.750 1.0
O O44 1 0.249 0.751 0.250 1.0
O O45 1 0.249 0.751 0.750 1.0
O O46 1 0.751 0.751 0.250 1.0
O O47 1 0.751 0.751 0.750 1.0
O O48 1 0.000 0.000 0.262 1.0
O O49 1 0.000 0.000 0.738 1.0
O O50 1 0.500 0.000 0.251 1.0
O O51 1 0.500 0.000 0.749 1.0
O O52 1 0.000 0.500 0.251 1.0
O O53 1 0.000 0.500 0.749 1.0
O O54 1 0.500 0.500 0.250 1.0
O O55 1 0.500 0.500 0.750 1.0
O O56 1 0.262 0.000 0.000 1.0
O O57 1 0.260 0.000 0.500 1.0
O O58 1 0.738 0.000 0.000 1.0
O O59 1 0.740 0.000 0.500 1.0
O O60 1 0.252 0.500 0.000 1.0
O O61 1 0.252 0.500 0.500 1.0
O O62 1 0.748 0.500 0.000 1.0
O O63 1 0.748 0.500 0.500 1.0
[/CIF]
| true |
LaSi | 5.369709 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.007
_cell_length_b 6.070
_cell_length_c 8.493
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi
_chemical_formula_sum 'La4 Si4'
_cell_volume 206.562
_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 0.250 0.387 0.680 1.0
La La1 1 0.750 0.613 0.320 1.0
La La2 1 0.750 0.887 0.820 1.0
La La3 1 0.250 0.113 0.180 1.0
Si Si4 1 0.250 0.884 0.533 1.0
Si Si5 1 0.750 0.116 0.467 1.0
Si Si6 1 0.750 0.384 0.967 1.0
Si Si7 1 0.250 0.616 0.033 1.0
[/CIF]
| false |
Ti2Zn2SnO7 | 4.072058 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.450
_cell_length_b 8.112
_cell_length_c 8.112
_cell_angle_alpha 61.472
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Zn2SnO7
_chemical_formula_sum 'Ti4 Zn4 Sn2 O14'
_cell_volume 372.929
_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
Ti Ti0 1 0.878 0.305 0.930 1.0
Ti Ti1 1 0.878 0.070 0.695 1.0
Ti Ti2 1 0.378 0.695 0.070 1.0
Ti Ti3 1 0.378 0.930 0.305 1.0
Zn Zn4 1 0.625 0.707 0.705 1.0
Zn Zn5 1 0.625 0.295 0.293 1.0
Zn Zn6 1 0.125 0.293 0.295 1.0
Zn Zn7 1 0.125 0.705 0.707 1.0
Sn Sn8 1 0.383 0.254 0.746 1.0
Sn Sn9 1 0.883 0.746 0.254 1.0
O O10 1 0.876 0.075 0.925 1.0
O O11 1 0.376 0.925 0.075 1.0
O O12 1 0.648 0.432 0.804 1.0
O O13 1 0.648 0.196 0.568 1.0
O O14 1 0.148 0.568 0.196 1.0
O O15 1 0.148 0.804 0.432 1.0
O O16 1 0.111 0.429 0.810 1.0
O O17 1 0.111 0.190 0.571 1.0
O O18 1 0.611 0.571 0.190 1.0
O O19 1 0.611 0.810 0.429 1.0
O O20 1 0.876 0.252 0.178 1.0
O O21 1 0.876 0.822 0.748 1.0
O O22 1 0.376 0.748 0.822 1.0
O O23 1 0.376 0.178 0.252 1.0
[/CIF]
| false |
RbErO2 | 7.129688 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.791
_cell_length_b 6.791
_cell_length_c 6.791
_cell_angle_alpha 29.283
_cell_angle_beta 29.283
_cell_angle_gamma 29.283
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbErO2
_chemical_formula_sum 'Rb1 Er1 O2'
_cell_volume 66.314
_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 0.000 0.000 0.000 1.0
Er Er1 1 0.500 0.500 0.500 1.0
O O2 1 0.775 0.775 0.775 1.0
O O3 1 0.225 0.225 0.225 1.0
[/CIF]
| false |
Li2VFeP2(O4F)2 | 3.169074 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.225
_cell_length_b 7.412
_cell_length_c 15.018
_cell_angle_alpha 94.186
_cell_angle_beta 92.438
_cell_angle_gamma 108.717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VFeP2(O4F)2
_chemical_formula_sum 'Li6 V3 Fe3 P6 O24 F6'
_cell_volume 547.993
_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
Li Li0 1 0.936 0.017 0.205 1.0
Li Li1 1 0.731 0.649 0.462 1.0
Li Li2 1 0.397 0.316 0.128 1.0
Li Li3 1 0.603 0.684 0.872 1.0
Li Li4 1 0.269 0.351 0.538 1.0
Li Li5 1 0.064 0.983 0.795 1.0
V V6 1 0.000 0.500 0.000 1.0
V V7 1 0.667 0.667 0.667 1.0
V V8 1 0.333 0.333 0.333 1.0
Fe Fe9 1 0.000 0.000 0.000 1.0
Fe Fe10 1 0.667 0.167 0.667 1.0
Fe Fe11 1 0.333 0.833 0.333 1.0
P P12 1 0.891 0.452 0.214 1.0
P P13 1 0.776 0.215 0.453 1.0
P P14 1 0.557 0.117 0.880 1.0
P P15 1 0.443 0.883 0.120 1.0
P P16 1 0.224 0.785 0.547 1.0
P P17 1 0.109 0.548 0.786 1.0
O O18 1 0.988 0.348 0.737 1.0
O O19 1 0.861 0.211 0.553 1.0
O O20 1 0.762 0.002 0.888 1.0
O O21 1 0.654 0.014 0.404 1.0
O O22 1 0.805 0.458 0.114 1.0
O O23 1 0.952 0.670 0.584 1.0
O O24 1 0.908 0.666 0.779 1.0
O O25 1 0.619 0.337 0.250 1.0
O O26 1 0.677 0.318 0.929 1.0
O O27 1 0.574 0.332 0.445 1.0
O O28 1 0.472 0.123 0.780 1.0
O O29 1 0.714 0.996 0.082 1.0
O O30 1 0.286 0.004 0.918 1.0
O O31 1 0.528 0.877 0.220 1.0
O O32 1 0.426 0.668 0.555 1.0
O O33 1 0.323 0.682 0.071 1.0
O O34 1 0.381 0.663 0.750 1.0
O O35 1 0.092 0.334 0.221 1.0
O O36 1 0.048 0.330 0.416 1.0
O O37 1 0.195 0.542 0.886 1.0
O O38 1 0.346 0.986 0.596 1.0
O O39 1 0.238 0.998 0.112 1.0
O O40 1 0.139 0.789 0.447 1.0
O O41 1 0.012 0.652 0.263 1.0
F F42 1 0.846 0.714 0.976 1.0
F F43 1 0.821 0.955 0.691 1.0
F F44 1 0.513 0.378 0.642 1.0
F F45 1 0.487 0.622 0.358 1.0
F F46 1 0.179 0.045 0.309 1.0
F F47 1 0.154 0.286 0.024 1.0
[/CIF]
| false |
LaGa | 6.196833 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.257
_cell_length_b 4.590
_cell_length_c 6.165
_cell_angle_alpha 111.856
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa
_chemical_formula_sum 'La2 Ga2'
_cell_volume 111.811
_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 0.250 0.140 0.279 1.0
La La1 1 0.750 0.860 0.721 1.0
Ga Ga2 1 0.250 0.433 0.866 1.0
Ga Ga3 1 0.750 0.567 0.134 1.0
[/CIF]
| false |
BaTmFe4O7 | 5.683702 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.395
_cell_length_b 6.395
_cell_length_c 6.395
_cell_angle_alpha 119.075
_cell_angle_beta 119.075
_cell_angle_gamma 91.610
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTmFe4O7
_chemical_formula_sum 'Ba1 Tm1 Fe4 O7'
_cell_volume 187.459
_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 0.250 0.750 0.500 1.0
Tm Tm1 1 0.000 0.000 0.000 1.0
Fe Fe2 1 0.622 0.406 0.264 1.0
Fe Fe3 1 0.142 0.358 0.736 1.0
Fe Fe4 1 0.594 0.858 0.216 1.0
Fe Fe5 1 0.642 0.378 0.784 1.0
O O6 1 0.223 0.740 0.924 1.0
O O7 1 0.816 0.299 0.076 1.0
O O8 1 0.260 0.184 0.483 1.0
O O9 1 0.701 0.777 0.517 1.0
O O10 1 0.748 0.748 0.000 1.0
O O11 1 0.252 0.252 0.000 1.0
O O12 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
RbBa3 | 2.96953 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.327
_cell_length_b 7.327
_cell_length_c 7.327
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBa3
_chemical_formula_sum 'Rb1 Ba3'
_cell_volume 278.170
_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 0.000 0.000 0.000 1.0
Ba Ba1 1 0.250 0.250 0.250 1.0
Ba Ba2 1 0.750 0.750 0.750 1.0
Ba Ba3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Ba3SnO | 5.45006 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.502
_cell_length_b 5.502
_cell_length_c 5.502
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SnO
_chemical_formula_sum 'Ba3 Sn1 O1'
_cell_volume 166.567
_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 0.500 0.000 0.500 1.0
Ba Ba1 1 0.500 0.500 0.000 1.0
Ba Ba2 1 0.000 0.500 0.500 1.0
Sn Sn3 1 0.000 0.000 0.000 1.0
O O4 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
K3Fe(CN)6 | 1.810828 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.538
_cell_length_b 7.112
_cell_length_c 8.433
_cell_angle_alpha 72.826
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Fe(CN)6
_chemical_formula_sum 'K6 Fe2 C12 N12'
_cell_volume 603.837
_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 0.272 0.501 0.875 1.0
K K1 1 0.772 0.499 0.625 1.0
K K2 1 0.728 0.499 0.125 1.0
K K3 1 0.228 0.501 0.375 1.0
K K4 1 0.000 0.000 0.500 1.0
K K5 1 0.500 0.000 0.000 1.0
Fe Fe6 1 0.000 0.000 0.000 1.0
Fe Fe7 1 0.500 0.000 0.500 1.0
C C8 1 0.836 0.119 0.972 1.0
C C9 1 0.336 0.881 0.528 1.0
C C10 1 0.164 0.881 0.028 1.0
C C11 1 0.664 0.119 0.472 1.0
C C12 1 0.052 0.183 0.794 1.0
C C13 1 0.552 0.817 0.706 1.0
C C14 1 0.948 0.817 0.206 1.0
C C15 1 0.448 0.183 0.294 1.0
C C16 1 0.055 0.183 0.113 1.0
C C17 1 0.555 0.817 0.387 1.0
C C18 1 0.945 0.817 0.887 1.0
C C19 1 0.445 0.183 0.613 1.0
N N20 1 0.736 0.198 0.952 1.0
N N21 1 0.236 0.802 0.548 1.0
N N22 1 0.264 0.802 0.048 1.0
N N23 1 0.764 0.198 0.452 1.0
N N24 1 0.083 0.293 0.666 1.0
N N25 1 0.583 0.707 0.834 1.0
N N26 1 0.917 0.707 0.334 1.0
N N27 1 0.417 0.293 0.166 1.0
N N28 1 0.089 0.294 0.184 1.0
N N29 1 0.589 0.706 0.316 1.0
N N30 1 0.911 0.706 0.816 1.0
N N31 1 0.411 0.294 0.684 1.0
[/CIF]
| false |
Li3CuB3O7 | 2.630987 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.423
_cell_length_b 8.864
_cell_length_c 9.587
_cell_angle_alpha 84.019
_cell_angle_beta 89.629
_cell_angle_gamma 86.580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuB3O7
_chemical_formula_sum 'Li6 Cu2 B6 O14'
_cell_volume 288.810
_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 0.504 0.594 0.639 1.0
Li Li1 1 0.496 0.406 0.361 1.0
Li Li2 1 0.475 0.756 0.042 1.0
Li Li3 1 0.525 0.244 0.958 1.0
Li Li4 1 0.011 0.529 0.135 1.0
Li Li5 1 0.989 0.471 0.865 1.0
Cu Cu6 1 0.890 0.835 0.539 1.0
Cu Cu7 1 0.110 0.165 0.461 1.0
B B8 1 0.559 0.710 0.303 1.0
B B9 1 0.441 0.290 0.697 1.0
B B10 1 0.739 0.986 0.255 1.0
B B11 1 0.261 0.014 0.745 1.0
B B12 1 0.949 0.246 0.163 1.0
B B13 1 0.051 0.754 0.837 1.0
O O14 1 0.602 0.694 0.446 1.0
O O15 1 0.398 0.306 0.554 1.0
O O16 1 0.849 0.999 0.389 1.0
O O17 1 0.151 0.001 0.611 1.0
O O18 1 0.020 0.300 0.291 1.0
O O19 1 0.980 0.700 0.709 1.0
O O20 1 0.483 0.594 0.227 1.0
O O21 1 0.517 0.406 0.773 1.0
O O22 1 0.596 0.853 0.218 1.0
O O23 1 0.404 0.147 0.782 1.0
O O24 1 0.770 0.106 0.151 1.0
O O25 1 0.230 0.894 0.849 1.0
O O26 1 0.014 0.330 0.040 1.0
O O27 1 0.986 0.670 0.960 1.0
[/CIF]
| false |
NdSmMg2 | 4.92819 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.469
_cell_length_b 5.469
_cell_length_c 5.469
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmMg2
_chemical_formula_sum 'Nd1 Sm1 Mg2'
_cell_volume 115.644
_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 0.500 0.500 0.500 1.0
Sm Sm1 1 0.000 0.000 0.000 1.0
Mg Mg2 1 0.750 0.750 0.750 1.0
Mg Mg3 1 0.250 0.250 0.250 1.0
[/CIF]
| false |
K2CuSbS3 | 3.173164 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.156
_cell_length_b 6.355
_cell_length_c 7.562
_cell_angle_alpha 59.645
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuSbS3
_chemical_formula_sum 'K8 Cu4 Sb4 S12'
_cell_volume 752.929
_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 0.881 0.083 0.355 1.0
K K1 1 0.619 0.083 0.855 1.0
K K2 1 0.458 0.644 0.710 1.0
K K3 1 0.042 0.644 0.210 1.0
K K4 1 0.958 0.356 0.790 1.0
K K5 1 0.381 0.917 0.145 1.0
K K6 1 0.119 0.917 0.645 1.0
K K7 1 0.542 0.356 0.290 1.0
Cu Cu8 1 0.221 0.617 0.431 1.0
Cu Cu9 1 0.779 0.383 0.569 1.0
Cu Cu10 1 0.721 0.383 0.069 1.0
Cu Cu11 1 0.279 0.617 0.931 1.0
Sb Sb12 1 0.177 0.237 0.995 1.0
Sb Sb13 1 0.677 0.763 0.505 1.0
Sb Sb14 1 0.823 0.763 0.005 1.0
Sb Sb15 1 0.323 0.237 0.495 1.0
S S16 1 0.563 0.840 0.314 1.0
S S17 1 0.374 0.409 0.146 1.0
S S18 1 0.937 0.840 0.814 1.0
S S19 1 0.437 0.160 0.686 1.0
S S20 1 0.210 0.800 0.084 1.0
S S21 1 0.874 0.591 0.354 1.0
S S22 1 0.126 0.409 0.646 1.0
S S23 1 0.290 0.800 0.584 1.0
S S24 1 0.063 0.160 0.186 1.0
S S25 1 0.790 0.200 0.916 1.0
S S26 1 0.626 0.591 0.854 1.0
S S27 1 0.710 0.200 0.416 1.0
[/CIF]
| false |
ZnNiP2WO9 | 4.731822 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.468
_cell_length_b 7.686
_cell_length_c 14.510
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNiP2WO9
_chemical_formula_sum 'Zn4 Ni4 P8 W4 O36'
_cell_volume 721.350
_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 0.248 0.720 0.316 1.0
Zn Zn1 1 0.252 0.280 0.816 1.0
Zn Zn2 1 0.748 0.780 0.684 1.0
Zn Zn3 1 0.752 0.220 0.184 1.0
Ni Ni4 1 0.999 0.750 0.500 1.0
Ni Ni5 1 0.001 0.250 1.000 1.0
Ni Ni6 1 0.501 0.250 0.000 1.0
Ni Ni7 1 0.499 0.750 0.500 1.0
P P8 1 0.753 0.098 0.429 1.0
P P9 1 0.253 0.402 0.571 1.0
P P10 1 0.247 0.598 0.071 1.0
P P11 1 0.747 0.902 0.929 1.0
P P12 1 0.252 0.127 0.190 1.0
P P13 1 0.752 0.373 0.810 1.0
P P14 1 0.748 0.627 0.310 1.0
P P15 1 0.248 0.873 0.690 1.0
W W16 1 0.252 0.114 0.383 1.0
W W17 1 0.752 0.386 0.617 1.0
W W18 1 0.748 0.614 0.117 1.0
W W19 1 0.248 0.886 0.883 1.0
O O20 1 0.549 0.368 0.868 1.0
O O21 1 0.049 0.132 0.132 1.0
O O22 1 0.451 0.868 0.632 1.0
O O23 1 0.951 0.632 0.368 1.0
O O24 1 0.455 0.134 0.133 1.0
O O25 1 0.955 0.366 0.867 1.0
O O26 1 0.545 0.634 0.367 1.0
O O27 1 0.045 0.866 0.633 1.0
O O28 1 0.751 0.086 0.973 1.0
O O29 1 0.251 0.414 0.027 1.0
O O30 1 0.249 0.586 0.527 1.0
O O31 1 0.749 0.914 0.473 1.0
O O32 1 0.249 0.872 0.435 1.0
O O33 1 0.749 0.628 0.565 1.0
O O34 1 0.751 0.372 0.065 1.0
O O35 1 0.251 0.128 0.935 1.0
O O36 1 0.252 0.959 0.254 1.0
O O37 1 0.751 0.541 0.746 1.0
O O38 1 0.749 0.459 0.246 1.0
O O39 1 0.248 0.041 0.754 1.0
O O40 1 0.935 0.873 0.865 1.0
O O41 1 0.435 0.627 0.135 1.0
O O42 1 0.065 0.373 0.635 1.0
O O43 1 0.565 0.127 0.365 1.0
O O44 1 0.067 0.625 0.136 1.0
O O45 1 0.567 0.875 0.864 1.0
O O46 1 0.933 0.125 0.364 1.0
O O47 1 0.433 0.375 0.636 1.0
O O48 1 0.251 0.728 0.765 1.0
O O49 1 0.751 0.772 0.235 1.0
O O50 1 0.749 0.228 0.735 1.0
O O51 1 0.249 0.272 0.265 1.0
O O52 1 0.249 0.733 0.992 1.0
O O53 1 0.749 0.767 0.008 1.0
O O54 1 0.751 0.233 0.508 1.0
O O55 1 0.251 0.267 0.492 1.0
[/CIF]
| true |
Sr3Zr2N4 | 4.267541 | Pnna | 52 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.343
_cell_length_b 10.380
_cell_length_c 10.238
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Zr2N4
_chemical_formula_sum 'Sr12 Zr8 N16'
_cell_volume 780.296
_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
Sr Sr0 1 0.502 0.174 0.440 1.0
Sr Sr1 1 0.998 0.826 0.440 1.0
Sr Sr2 1 0.502 0.326 0.060 1.0
Sr Sr3 1 0.998 0.674 0.060 1.0
Sr Sr4 1 0.498 0.826 0.560 1.0
Sr Sr5 1 0.002 0.174 0.560 1.0
Sr Sr6 1 0.498 0.674 0.940 1.0
Sr Sr7 1 0.002 0.326 0.940 1.0
Sr Sr8 1 0.750 0.500 0.340 1.0
Sr Sr9 1 0.750 0.000 0.160 1.0
Sr Sr10 1 0.250 0.500 0.660 1.0
Sr Sr11 1 0.250 0.000 0.840 1.0
Zr Zr12 1 0.750 0.500 0.698 1.0
Zr Zr13 1 0.750 0.000 0.802 1.0
Zr Zr14 1 0.250 0.500 0.302 1.0
Zr Zr15 1 0.250 0.000 0.198 1.0
Zr Zr16 1 0.554 0.250 0.750 1.0
Zr Zr17 1 0.946 0.750 0.750 1.0
Zr Zr18 1 0.446 0.750 0.250 1.0
Zr Zr19 1 0.054 0.250 0.250 1.0
N N20 1 0.720 0.322 0.599 1.0
N N21 1 0.780 0.678 0.599 1.0
N N22 1 0.720 0.178 0.901 1.0
N N23 1 0.780 0.822 0.901 1.0
N N24 1 0.280 0.678 0.401 1.0
N N25 1 0.220 0.322 0.401 1.0
N N26 1 0.280 0.822 0.099 1.0
N N27 1 0.220 0.178 0.099 1.0
N N28 1 0.524 0.455 0.815 1.0
N N29 1 0.976 0.545 0.815 1.0
N N30 1 0.524 0.045 0.685 1.0
N N31 1 0.976 0.955 0.685 1.0
N N32 1 0.476 0.545 0.185 1.0
N N33 1 0.024 0.455 0.185 1.0
N N34 1 0.476 0.955 0.315 1.0
N N35 1 0.024 0.045 0.315 1.0
[/CIF]
| false |
Al(HO)3 | 2.298308 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.214
_cell_length_b 9.025
_cell_length_c 13.030
_cell_angle_alpha 47.335
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al8 H24 O24'
_cell_volume 450.864
_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
Al Al0 1 0.248 0.814 0.522 1.0
Al Al1 1 0.752 0.814 0.022 1.0
Al Al2 1 0.241 0.148 0.523 1.0
Al Al3 1 0.759 0.148 0.023 1.0
Al Al4 1 0.750 0.647 0.523 1.0
Al Al5 1 0.250 0.647 0.023 1.0
Al Al6 1 0.744 0.315 0.522 1.0
Al Al7 1 0.256 0.315 0.022 1.0
H H8 1 0.942 0.596 0.722 1.0
H H9 1 0.058 0.596 0.222 1.0
H H10 1 0.645 0.156 0.444 1.0
H H11 1 0.573 0.460 0.222 1.0
H H12 1 0.355 0.156 0.944 1.0
H H13 1 0.427 0.460 0.722 1.0
H H14 1 0.412 0.117 0.720 1.0
H H15 1 0.588 0.117 0.220 1.0
H H16 1 0.150 0.639 0.458 1.0
H H17 1 0.850 0.639 0.958 1.0
H H18 1 0.889 0.284 0.720 1.0
H H19 1 0.111 0.284 0.220 1.0
H H20 1 0.443 0.548 0.457 1.0
H H21 1 0.557 0.548 0.957 1.0
H H22 1 0.408 0.790 0.719 1.0
H H23 1 0.592 0.790 0.219 1.0
H H24 1 0.940 0.084 0.404 1.0
H H25 1 0.060 0.084 0.904 1.0
H H26 1 0.153 0.500 0.400 1.0
H H27 1 0.847 0.500 0.900 1.0
H H28 1 0.910 0.956 0.718 1.0
H H29 1 0.090 0.956 0.218 1.0
H H30 1 0.650 0.937 0.467 1.0
H H31 1 0.350 0.937 0.967 1.0
O O32 1 0.937 0.700 0.619 1.0
O O33 1 0.063 0.700 0.119 1.0
O O34 1 0.558 0.279 0.408 1.0
O O35 1 0.442 0.279 0.908 1.0
O O36 1 0.427 0.204 0.618 1.0
O O37 1 0.573 0.204 0.118 1.0
O O38 1 0.070 0.770 0.410 1.0
O O39 1 0.930 0.770 0.910 1.0
O O40 1 0.877 0.387 0.617 1.0
O O41 1 0.123 0.387 0.117 1.0
O O42 1 0.609 0.593 0.409 1.0
O O43 1 0.391 0.593 0.909 1.0
O O44 1 0.376 0.890 0.617 1.0
O O45 1 0.624 0.890 0.117 1.0
O O46 1 0.125 0.091 0.405 1.0
O O47 1 0.875 0.091 0.905 1.0
O O48 1 0.436 0.573 0.619 1.0
O O49 1 0.564 0.573 0.119 1.0
O O50 1 0.053 0.406 0.403 1.0
O O51 1 0.947 0.406 0.903 1.0
O O52 1 0.928 0.074 0.617 1.0
O O53 1 0.072 0.074 0.117 1.0
O O54 1 0.576 0.909 0.412 1.0
O O55 1 0.424 0.909 0.912 1.0
[/CIF]
| true |
VF5 | 2.653652 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.769
_cell_length_b 5.769
_cell_length_c 7.344
_cell_angle_alpha 70.936
_cell_angle_beta 70.936
_cell_angle_gamma 53.390
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF5
_chemical_formula_sum 'V2 F10'
_cell_volume 182.638
_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
V V0 1 0.996 0.006 0.498 1.0
V V1 1 0.006 0.996 0.998 1.0
F F2 1 0.992 0.688 0.624 1.0
F F3 1 0.629 0.196 0.469 1.0
F F4 1 0.366 0.821 0.523 1.0
F F5 1 0.688 0.992 0.124 1.0
F F6 1 0.132 0.871 0.251 1.0
F F7 1 0.993 0.330 0.380 1.0
F F8 1 0.196 0.629 0.969 1.0
F F9 1 0.821 0.366 0.023 1.0
F F10 1 0.871 0.132 0.751 1.0
F F11 1 0.330 0.993 0.880 1.0
[/CIF]
| false |
Na3Sr4Nd3Ti10O30 | 5.065405 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.513
_cell_length_b 5.517
_cell_length_c 19.894
_cell_angle_alpha 97.917
_cell_angle_beta 97.876
_cell_angle_gamma 89.527
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Sr4Nd3Ti10O30
_chemical_formula_sum 'Na3 Sr4 Nd3 Ti10 O30'
_cell_volume 593.625
_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
Na Na0 1 0.858 0.351 0.700 1.0
Na Na1 1 0.252 0.757 0.501 1.0
Na Na2 1 0.644 0.149 0.303 1.0
Sr Sr3 1 0.452 0.954 0.900 1.0
Sr Sr4 1 0.952 0.452 0.897 1.0
Sr Sr5 1 0.050 0.548 0.100 1.0
Sr Sr6 1 0.549 0.051 0.101 1.0
Nd Nd7 1 0.344 0.842 0.697 1.0
Nd Nd8 1 0.738 0.242 0.498 1.0
Nd Nd9 1 0.139 0.638 0.300 1.0
Ti Ti10 1 0.502 0.504 1.000 1.0
Ti Ti11 1 0.400 0.403 0.797 1.0
Ti Ti12 1 0.300 0.295 0.599 1.0
Ti Ti13 1 0.798 0.796 0.598 1.0
Ti Ti14 1 0.694 0.693 0.401 1.0
Ti Ti15 1 0.901 0.900 0.796 1.0
Ti Ti16 1 0.190 0.195 0.401 1.0
Ti Ti17 1 0.098 0.096 0.202 1.0
Ti Ti18 1 0.597 0.598 0.203 1.0
Ti Ti19 1 0.001 0.003 0.999 1.0
O O20 1 0.231 0.730 0.992 1.0
O O21 1 0.472 0.426 0.899 1.0
O O22 1 0.609 0.108 0.785 1.0
O O23 1 0.929 0.971 0.899 1.0
O O24 1 0.891 0.808 0.698 1.0
O O25 1 0.735 0.767 0.001 1.0
O O26 1 0.999 0.501 0.582 1.0
O O27 1 0.667 0.626 0.798 1.0
O O28 1 0.308 0.395 0.698 1.0
O O29 1 0.296 0.212 0.500 1.0
O O30 1 0.128 0.165 0.797 1.0
O O31 1 0.400 0.902 0.385 1.0
O O32 1 0.093 0.009 0.603 1.0
O O33 1 0.715 0.803 0.500 1.0
O O34 1 0.696 0.623 0.303 1.0
O O35 1 0.510 0.592 0.601 1.0
O O36 1 0.179 0.679 0.809 1.0
O O37 1 0.822 0.323 0.192 1.0
O O38 1 0.493 0.415 0.404 1.0
O O39 1 0.122 0.198 0.303 1.0
O O40 1 0.909 0.996 0.403 1.0
O O41 1 0.592 0.093 0.614 1.0
O O42 1 0.891 0.818 0.205 1.0
O O43 1 0.534 0.575 0.102 1.0
O O44 1 0.318 0.390 0.205 1.0
O O45 1 0.992 0.495 0.415 1.0
O O46 1 0.268 0.235 0.002 1.0
O O47 1 0.075 0.031 0.102 1.0
O O48 1 0.383 0.883 0.215 1.0
O O49 1 0.770 0.269 0.008 1.0
[/CIF]
| false |
K2Mg(H2N)4 | 1.547464 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.229
_cell_length_b 7.493
_cell_length_c 13.630
_cell_angle_alpha 75.579
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Mg(H2N)4
_chemical_formula_sum 'K8 Mg4 H32 N16'
_cell_volume 715.060
_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 0.647 0.914 0.898 1.0
K K1 1 0.853 0.914 0.398 1.0
K K2 1 0.126 0.573 0.609 1.0
K K3 1 0.626 0.427 0.891 1.0
K K4 1 0.374 0.573 0.109 1.0
K K5 1 0.874 0.427 0.391 1.0
K K6 1 0.147 0.086 0.602 1.0
K K7 1 0.353 0.086 0.102 1.0
Mg Mg8 1 0.213 0.706 0.848 1.0
Mg Mg9 1 0.287 0.706 0.348 1.0
Mg Mg10 1 0.713 0.294 0.652 1.0
Mg Mg11 1 0.787 0.294 0.152 1.0
H H12 1 0.245 0.015 0.905 1.0
H H13 1 0.128 0.872 0.989 1.0
H H14 1 0.894 0.867 0.752 1.0
H H15 1 0.488 0.879 0.710 1.0
H H16 1 0.255 0.015 0.405 1.0
H H17 1 0.372 0.872 0.489 1.0
H H18 1 0.877 0.655 0.750 1.0
H H19 1 0.478 0.667 0.709 1.0
H H20 1 0.606 0.867 0.252 1.0
H H21 1 0.012 0.879 0.210 1.0
H H22 1 0.722 0.662 0.596 1.0
H H23 1 0.127 0.417 0.991 1.0
H H24 1 0.627 0.583 0.509 1.0
H H25 1 0.222 0.338 0.904 1.0
H H26 1 0.623 0.655 0.250 1.0
H H27 1 0.022 0.667 0.209 1.0
H H28 1 0.978 0.333 0.791 1.0
H H29 1 0.377 0.345 0.750 1.0
H H30 1 0.778 0.662 0.096 1.0
H H31 1 0.373 0.417 0.491 1.0
H H32 1 0.873 0.583 0.009 1.0
H H33 1 0.278 0.338 0.404 1.0
H H34 1 0.988 0.121 0.790 1.0
H H35 1 0.394 0.133 0.748 1.0
H H36 1 0.522 0.333 0.291 1.0
H H37 1 0.123 0.345 0.250 1.0
H H38 1 0.628 0.128 0.511 1.0
H H39 1 0.745 0.985 0.595 1.0
H H40 1 0.512 0.121 0.290 1.0
H H41 1 0.106 0.133 0.248 1.0
H H42 1 0.872 0.128 0.011 1.0
H H43 1 0.755 0.985 0.095 1.0
N N44 1 0.248 0.880 0.948 1.0
N N45 1 0.968 0.746 0.767 1.0
N N46 1 0.444 0.754 0.754 1.0
N N47 1 0.252 0.880 0.448 1.0
N N48 1 0.240 0.438 0.943 1.0
N N49 1 0.532 0.746 0.267 1.0
N N50 1 0.056 0.754 0.254 1.0
N N51 1 0.740 0.562 0.557 1.0
N N52 1 0.260 0.438 0.443 1.0
N N53 1 0.944 0.246 0.746 1.0
N N54 1 0.468 0.254 0.733 1.0
N N55 1 0.760 0.562 0.057 1.0
N N56 1 0.748 0.120 0.552 1.0
N N57 1 0.556 0.246 0.246 1.0
N N58 1 0.032 0.254 0.233 1.0
N N59 1 0.752 0.120 0.052 1.0
[/CIF]
| true |
HoZn12 | 8.063072 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.061
_cell_length_b 6.712
_cell_length_c 6.712
_cell_angle_alpha 81.830
_cell_angle_beta 67.854
_cell_angle_gamma 67.854
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZn12
_chemical_formula_sum 'Ho1 Zn12'
_cell_volume 195.613
_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
Ho Ho0 1 0.000 0.000 0.000 1.0
Zn Zn1 1 0.000 0.000 0.500 1.0
Zn Zn2 1 0.500 0.000 0.500 1.0
Zn Zn3 1 0.500 0.500 0.000 1.0
Zn Zn4 1 0.000 0.500 0.000 1.0
Zn Zn5 1 0.000 0.354 0.646 1.0
Zn Zn6 1 0.000 0.646 0.354 1.0
Zn Zn7 1 0.646 0.354 0.354 1.0
Zn Zn8 1 0.354 0.646 0.646 1.0
Zn Zn9 1 0.500 0.784 0.216 1.0
Zn Zn10 1 0.500 0.216 0.784 1.0
Zn Zn11 1 0.716 0.784 0.784 1.0
Zn Zn12 1 0.284 0.216 0.216 1.0
[/CIF]
| false |
Cs2Zr7CI18 | 5.137761 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.773
_cell_length_b 11.773
_cell_length_c 11.773
_cell_angle_alpha 55.542
_cell_angle_beta 55.542
_cell_angle_gamma 55.542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Zr7CI18
_chemical_formula_sum 'Cs2 Zr7 C1 I18'
_cell_volume 1034.466
_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 0.775 0.775 0.775 1.0
Cs Cs1 1 0.225 0.225 0.225 1.0
Zr Zr2 1 0.144 0.912 0.812 1.0
Zr Zr3 1 0.856 0.088 0.188 1.0
Zr Zr4 1 0.088 0.188 0.856 1.0
Zr Zr5 1 0.188 0.856 0.088 1.0
Zr Zr6 1 0.912 0.812 0.144 1.0
Zr Zr7 1 0.812 0.144 0.912 1.0
Zr Zr8 1 0.500 0.500 0.500 1.0
C C9 1 0.000 0.000 0.000 1.0
I I10 1 0.215 0.476 0.643 1.0
I I11 1 0.785 0.524 0.357 1.0
I I12 1 0.345 0.056 0.931 1.0
I I13 1 0.655 0.944 0.069 1.0
I I14 1 0.931 0.345 0.056 1.0
I I15 1 0.713 0.872 0.415 1.0
I I16 1 0.357 0.785 0.524 1.0
I I17 1 0.585 0.287 0.128 1.0
I I18 1 0.287 0.128 0.585 1.0
I I19 1 0.128 0.585 0.287 1.0
I I20 1 0.944 0.069 0.655 1.0
I I21 1 0.415 0.713 0.872 1.0
I I22 1 0.872 0.415 0.713 1.0
I I23 1 0.069 0.655 0.944 1.0
I I24 1 0.476 0.643 0.215 1.0
I I25 1 0.643 0.215 0.476 1.0
I I26 1 0.524 0.357 0.785 1.0
I I27 1 0.056 0.931 0.345 1.0
[/CIF]
| false |
Al5Mo | 4.224616 | R-3c | 167 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.189
_cell_length_b 9.189
_cell_length_c 9.189
_cell_angle_alpha 30.898
_cell_angle_beta 30.898
_cell_angle_gamma 30.898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5Mo
_chemical_formula_sum 'Al10 Mo2'
_cell_volume 181.475
_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 0.331 0.331 0.331 1.0
Al Al1 1 0.750 0.406 0.094 1.0
Al Al2 1 0.250 0.594 0.906 1.0
Al Al3 1 0.169 0.169 0.169 1.0
Al Al4 1 0.594 0.906 0.250 1.0
Al Al5 1 0.669 0.669 0.669 1.0
Al Al6 1 0.406 0.094 0.750 1.0
Al Al7 1 0.831 0.831 0.831 1.0
Al Al8 1 0.906 0.250 0.594 1.0
Al Al9 1 0.094 0.750 0.406 1.0
Mo Mo10 1 0.500 0.500 0.500 1.0
Mo Mo11 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
LiGaSi | 3.410759 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.163
_cell_length_b 4.163
_cell_length_c 4.163
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaSi
_chemical_formula_sum 'Li1 Ga1 Si1'
_cell_volume 50.998
_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 0.000 0.000 0.000 1.0
Ga Ga1 1 0.750 0.750 0.750 1.0
Si Si2 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Sn4OF6 | 4.771548 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.929
_cell_length_b 10.708
_cell_length_c 15.952
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4OF6
_chemical_formula_sum 'Sn16 O4 F24'
_cell_volume 841.944
_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
Sn Sn0 1 0.461 0.585 0.514 1.0
Sn Sn1 1 0.961 0.915 0.486 1.0
Sn Sn2 1 0.539 0.085 0.986 1.0
Sn Sn3 1 0.039 0.415 0.014 1.0
Sn Sn4 1 0.462 0.472 0.194 1.0
Sn Sn5 1 0.962 0.028 0.806 1.0
Sn Sn6 1 0.538 0.972 0.306 1.0
Sn Sn7 1 0.038 0.528 0.694 1.0
Sn Sn8 1 0.961 0.697 0.319 1.0
Sn Sn9 1 0.461 0.803 0.681 1.0
Sn Sn10 1 0.039 0.197 0.181 1.0
Sn Sn11 1 0.539 0.303 0.819 1.0
Sn Sn12 1 0.863 0.309 0.408 1.0
Sn Sn13 1 0.363 0.191 0.592 1.0
Sn Sn14 1 0.137 0.809 0.092 1.0
Sn Sn15 1 0.637 0.691 0.908 1.0
O O16 1 0.169 0.368 0.134 1.0
O O17 1 0.669 0.132 0.866 1.0
O O18 1 0.831 0.868 0.366 1.0
O O19 1 0.331 0.632 0.634 1.0
F F20 1 0.653 0.476 0.076 1.0
F F21 1 0.153 0.024 0.924 1.0
F F22 1 0.347 0.976 0.424 1.0
F F23 1 0.847 0.524 0.576 1.0
F F24 1 0.195 0.621 0.121 1.0
F F25 1 0.695 0.879 0.879 1.0
F F26 1 0.805 0.121 0.379 1.0
F F27 1 0.305 0.379 0.621 1.0
F F28 1 0.736 0.234 0.535 1.0
F F29 1 0.236 0.266 0.465 1.0
F F30 1 0.264 0.734 0.965 1.0
F F31 1 0.764 0.766 0.035 1.0
F F32 1 0.358 0.711 0.796 1.0
F F33 1 0.858 0.789 0.204 1.0
F F34 1 0.642 0.211 0.704 1.0
F F35 1 0.142 0.289 0.296 1.0
F F36 1 0.644 0.764 0.535 1.0
F F37 1 0.144 0.736 0.465 1.0
F F38 1 0.356 0.264 0.965 1.0
F F39 1 0.856 0.236 0.035 1.0
F F40 1 0.844 0.722 0.705 1.0
F F41 1 0.344 0.778 0.295 1.0
F F42 1 0.156 0.222 0.795 1.0
F F43 1 0.656 0.278 0.205 1.0
[/CIF]
| false |
SmS | 3.704329 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.004
_cell_length_b 11.004
_cell_length_c 11.004
_cell_angle_alpha 159.487
_cell_angle_beta 159.487
_cell_angle_gamma 29.170
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmS
_chemical_formula_sum 'Sm2 S2'
_cell_volume 163.551
_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
Sm Sm0 1 0.307 0.307 0.000 1.0
Sm Sm1 1 0.693 0.693 0.000 1.0
S S2 1 0.174 0.174 0.000 1.0
S S3 1 0.826 0.826 0.000 1.0
[/CIF]
| false |
V2O5 | 2.428214 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.483
_cell_length_b 12.139
_cell_length_c 12.333
_cell_angle_alpha 92.727
_cell_angle_beta 92.025
_cell_angle_gamma 90.128
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O5
_chemical_formula_sum 'V30 O75'
_cell_volume 1865.685
_cell_formula_units_Z 15
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
V V0 1 0.699 0.028 0.163 1.0
V V1 1 0.293 0.936 0.654 1.0
V V2 1 0.105 0.783 0.292 1.0
V V3 1 0.662 0.282 0.062 1.0
V V4 1 0.994 0.980 0.860 1.0
V V5 1 0.695 0.978 0.707 1.0
V V6 1 0.802 0.843 0.983 1.0
V V7 1 0.181 0.617 0.158 1.0
V V8 1 0.038 0.057 0.587 1.0
V V9 1 0.313 0.438 0.239 1.0
V V10 1 0.583 0.147 0.580 1.0
V V11 1 0.312 0.132 0.498 1.0
V V12 1 0.501 0.830 0.141 1.0
V V13 1 0.261 0.143 0.763 1.0
V V14 1 0.219 0.516 0.888 1.0
V V15 1 0.842 0.268 0.535 1.0
V V16 1 0.590 0.595 0.502 1.0
V V17 1 0.163 0.990 0.012 1.0
V V18 1 0.273 0.480 0.527 1.0
V V19 1 0.839 0.206 0.855 1.0
V V20 1 0.446 0.463 0.698 1.0
V V21 1 0.321 0.679 0.743 1.0
V V22 1 0.952 0.714 0.430 1.0
V V23 1 0.199 0.276 0.028 1.0
V V24 1 0.876 0.434 0.690 1.0
V V25 1 0.121 0.060 0.371 1.0
V V26 1 0.791 0.700 0.660 1.0
V V27 1 0.488 0.084 0.828 1.0
V V28 1 0.550 0.717 0.954 1.0
V V29 1 0.588 0.385 0.292 1.0
O O30 1 0.253 0.385 0.944 1.0
O O31 1 0.137 0.927 0.296 1.0
O O32 1 0.762 0.395 0.619 1.0
O O33 1 0.584 0.954 0.780 1.0
O O34 1 0.539 0.546 0.625 1.0
O O35 1 0.717 0.664 0.537 1.0
O O36 1 0.227 0.890 0.070 1.0
O O37 1 0.900 0.869 0.878 1.0
O O38 1 0.884 0.582 0.689 1.0
O O39 1 0.230 0.717 0.272 1.0
O O40 1 0.631 0.008 0.575 1.0
O O41 1 0.332 0.557 0.174 1.0
O O42 1 0.875 0.338 0.801 1.0
O O43 1 0.761 0.974 0.040 1.0
O O44 1 0.536 0.075 0.949 1.0
O O45 1 0.296 0.200 0.643 1.0
O O46 1 0.516 0.374 0.761 1.0
O O47 1 0.163 0.210 0.819 1.0
O O48 1 0.457 0.835 0.001 1.0
O O49 1 0.064 0.710 0.167 1.0
O O50 1 0.850 0.771 0.079 1.0
O O51 1 0.225 0.129 0.028 1.0
O O52 1 0.312 0.601 0.601 1.0
O O53 1 0.448 0.392 0.254 1.0
O O54 1 0.537 0.588 0.913 1.0
O O55 1 0.950 0.806 0.327 1.0
O O56 1 0.694 0.217 0.545 1.0
O O57 1 0.775 0.256 0.977 1.0
O O58 1 0.509 0.685 0.454 1.0
O O59 1 0.189 0.591 0.014 1.0
O O60 1 0.946 0.118 0.894 1.0
O O61 1 0.681 0.776 0.930 1.0
O O62 1 0.378 0.180 0.851 1.0
O O63 1 0.158 0.436 0.563 1.0
O O64 1 0.787 0.041 0.262 1.0
O O65 1 0.465 0.163 0.503 1.0
O O66 1 0.405 0.818 0.223 1.0
O O67 1 0.935 0.550 0.408 1.0
O O68 1 0.956 0.366 0.599 1.0
O O69 1 0.918 0.152 0.575 1.0
O O70 1 0.598 0.933 0.196 1.0
O O71 1 0.026 0.977 0.469 1.0
O O72 1 0.073 0.295 0.038 1.0
O O73 1 0.850 0.285 0.407 1.0
O O74 1 0.179 0.021 0.674 1.0
O O75 1 0.141 0.503 0.213 1.0
O O76 1 0.667 0.389 0.172 1.0
O O77 1 0.374 0.390 0.588 1.0
O O78 1 0.139 0.959 0.866 1.0
O O79 1 0.769 0.860 0.685 1.0
O O80 1 0.284 0.460 0.380 1.0
O O81 1 0.144 0.139 0.508 1.0
O O82 1 0.557 0.304 0.987 1.0
O O83 1 0.985 0.994 0.720 1.0
O O84 1 0.913 0.757 0.554 1.0
O O85 1 0.108 0.488 0.820 1.0
O O86 1 0.050 0.138 0.296 1.0
O O87 1 0.269 0.110 0.363 1.0
O O88 1 0.642 0.159 0.132 1.0
O O89 1 0.259 0.324 0.160 1.0
O O90 1 0.272 0.798 0.653 1.0
O O91 1 0.557 0.162 0.721 1.0
O O92 1 0.854 0.602 0.359 1.0
O O93 1 0.437 0.729 0.801 1.0
O O94 1 0.342 0.522 0.790 1.0
O O95 1 0.096 0.707 0.419 1.0
O O96 1 0.026 0.983 0.027 1.0
O O97 1 0.603 0.266 0.342 1.0
O O98 1 0.338 0.981 0.533 1.0
O O99 1 0.615 0.489 0.400 1.0
O O100 1 0.705 0.668 0.748 1.0
O O101 1 0.567 0.701 0.102 1.0
O O102 1 0.224 0.682 0.834 1.0
O O103 1 0.766 0.095 0.768 1.0
O O104 1 0.370 0.993 0.767 1.0
[/CIF]
| true |
ZnIn2Cu2S5 | 4.501483 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.415
_cell_length_b 10.415
_cell_length_c 5.537
_cell_angle_alpha 74.631
_cell_angle_beta 74.631
_cell_angle_gamma 21.809
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIn2Cu2S5
_chemical_formula_sum 'Zn1 In2 Cu2 S5'
_cell_volume 214.863
_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 0.595 0.595 0.405 1.0
In In1 1 0.199 0.199 0.809 1.0
In In2 1 0.404 0.404 0.598 1.0
Cu Cu3 1 0.001 0.001 0.992 1.0
Cu Cu4 1 0.801 0.801 0.197 1.0
S S5 1 0.505 0.505 0.766 1.0
S S6 1 0.094 0.094 0.164 1.0
S S7 1 0.701 0.701 0.523 1.0
S S8 1 0.301 0.301 0.975 1.0
S S9 1 0.901 0.901 0.320 1.0
[/CIF]
| false |
Mg(CoO2)4 | 4.733521 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.953
_cell_length_b 6.933
_cell_length_c 7.023
_cell_angle_alpha 82.318
_cell_angle_beta 77.163
_cell_angle_gamma 77.095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CoO2)4
_chemical_formula_sum 'Mg1 Co4 O8'
_cell_volume 136.124
_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 0.644 0.880 0.854 1.0
Co Co1 1 0.630 0.196 0.529 1.0
Co Co2 1 0.150 0.515 0.197 1.0
Co Co3 1 0.828 0.492 0.825 1.0
Co Co4 1 0.354 0.826 0.480 1.0
O O5 1 0.849 0.697 0.616 1.0
O O6 1 0.439 0.350 0.737 1.0
O O7 1 0.531 0.659 0.287 1.0
O O8 1 0.129 0.327 0.402 1.0
O O9 1 0.157 0.017 0.679 1.0
O O10 1 0.776 0.382 0.084 1.0
O O11 1 0.836 0.978 0.368 1.0
O O12 1 0.200 0.684 0.954 1.0
[/CIF]
| false |
Li7Cr2O8 | 2.527302 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.177
_cell_length_b 5.186
_cell_length_c 7.810
_cell_angle_alpha 70.870
_cell_angle_beta 83.025
_cell_angle_gamma 68.531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Cr2O8
_chemical_formula_sum 'Li7 Cr2 O8'
_cell_volume 184.349
_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 0.763 0.238 0.995 1.0
Li Li1 1 0.277 0.202 0.202 1.0
Li Li2 1 0.741 0.039 0.452 1.0
Li Li3 1 0.261 0.948 0.562 1.0
Li Li4 1 0.755 0.499 0.589 1.0
Li Li5 1 0.711 0.809 0.803 1.0
Li Li6 1 0.240 0.771 0.989 1.0
Cr Cr7 1 0.714 0.602 0.235 1.0
Cr Cr8 1 0.276 0.389 0.763 1.0
O O9 1 0.839 0.802 0.040 1.0
O O10 1 0.518 0.443 0.171 1.0
O O11 1 0.962 0.310 0.379 1.0
O O12 1 0.544 0.831 0.366 1.0
O O13 1 0.479 0.163 0.633 1.0
O O14 1 0.003 0.697 0.632 1.0
O O15 1 0.501 0.563 0.802 1.0
O O16 1 0.163 0.183 0.973 1.0
[/CIF]
| false |
Li9Mn2Co5O16 | 4.144232 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.005
_cell_length_b 9.005
_cell_length_c 5.875
_cell_angle_alpha 89.863
_cell_angle_beta 89.863
_cell_angle_gamma 37.454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 289.697
_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 0.127 0.634 0.253 1.0
Li Li1 1 0.366 0.873 0.747 1.0
Li Li2 1 0.000 0.000 0.000 1.0
Li Li3 1 0.248 0.248 0.499 1.0
Li Li4 1 0.873 0.366 0.747 1.0
Li Li5 1 0.752 0.752 0.501 1.0
Li Li6 1 0.634 0.127 0.253 1.0
Li Li7 1 0.500 0.500 0.000 1.0
Li Li8 1 0.000 0.000 0.500 1.0
Mn Mn9 1 0.248 0.248 0.999 1.0
Mn Mn10 1 0.752 0.752 0.001 1.0
Co Co11 1 0.500 0.500 0.500 1.0
Co Co12 1 0.128 0.635 0.744 1.0
Co Co13 1 0.365 0.872 0.256 1.0
Co Co14 1 0.635 0.128 0.744 1.0
Co Co15 1 0.872 0.365 0.256 1.0
O O16 1 0.002 0.500 0.227 1.0
O O17 1 0.265 0.728 0.732 1.0
O O18 1 0.873 0.873 0.993 1.0
O O19 1 0.129 0.129 0.475 1.0
O O20 1 0.728 0.265 0.732 1.0
O O21 1 0.613 0.613 0.498 1.0
O O22 1 0.500 0.002 0.227 1.0
O O23 1 0.370 0.370 0.971 1.0
O O24 1 0.272 0.735 0.268 1.0
O O25 1 0.500 0.998 0.773 1.0
O O26 1 0.127 0.127 0.007 1.0
O O27 1 0.387 0.387 0.502 1.0
O O28 1 0.998 0.500 0.773 1.0
O O29 1 0.871 0.871 0.525 1.0
O O30 1 0.735 0.272 0.268 1.0
O O31 1 0.630 0.630 0.029 1.0
[/CIF]
| false |
Eu(MnSb)2 | 6.212856 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.488
_cell_length_b 4.488
_cell_length_c 7.743
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(MnSb)2
_chemical_formula_sum 'Eu1 Mn2 Sb2'
_cell_volume 135.070
_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
Eu Eu0 1 0.000 0.000 0.000 1.0
Mn Mn1 1 0.667 0.333 0.618 1.0
Mn Mn2 1 0.333 0.667 0.382 1.0
Sb Sb3 1 0.667 0.333 0.260 1.0
Sb Sb4 1 0.333 0.667 0.740 1.0
[/CIF]
| false |
Li9V6(P8O29)2 | 2.538367 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.771
_cell_length_b 9.804
_cell_length_c 14.110
_cell_angle_alpha 90.003
_cell_angle_beta 90.151
_cell_angle_gamma 119.868
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9V6(P8O29)2
_chemical_formula_sum 'Li9 V6 P16 O58'
_cell_volume 1172.063
_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 0.320 0.232 0.060 1.0
Li Li1 1 0.319 0.090 0.563 1.0
Li Li2 1 0.766 0.668 0.563 1.0
Li Li3 1 0.664 0.332 0.883 1.0
Li Li4 1 0.910 0.675 0.058 1.0
Li Li5 1 0.766 0.087 0.057 1.0
Li Li6 1 0.909 0.234 0.563 1.0
Li Li7 1 0.689 0.914 0.443 1.0
Li Li8 1 0.008 0.001 0.984 1.0
V V9 1 1.000 0.565 0.250 1.0
V V10 1 0.009 0.436 0.752 1.0
V V11 1 0.427 0.996 0.751 1.0
V V12 1 0.566 0.002 0.247 1.0
V V13 1 0.434 0.435 0.250 1.0
V V14 1 0.567 0.569 0.750 1.0
P P15 1 0.315 0.226 0.845 1.0
P P16 1 0.320 0.089 0.342 1.0
P P17 1 0.770 0.681 0.342 1.0
P P18 1 0.668 0.336 0.125 1.0
P P19 1 0.669 0.333 0.628 1.0
P P20 1 0.911 0.685 0.844 1.0
P P21 1 0.082 0.771 0.660 1.0
P P22 1 0.778 0.092 0.843 1.0
P P23 1 0.220 0.914 0.161 1.0
P P24 1 0.912 0.231 0.345 1.0
P P25 1 0.084 0.308 0.162 1.0
P P26 1 0.335 0.667 0.367 1.0
P P27 1 0.335 0.671 0.872 1.0
P P28 1 0.229 0.313 0.661 1.0
P P29 1 0.683 0.914 0.660 1.0
P P30 1 0.691 0.775 0.159 1.0
O O31 1 0.229 0.221 0.578 1.0
O O32 1 0.344 0.257 0.326 1.0
O O33 1 0.202 0.004 0.081 1.0
O O34 1 0.340 0.083 0.833 1.0
O O35 1 0.479 0.374 0.834 1.0
O O36 1 0.514 0.329 0.164 1.0
O O37 1 0.619 0.520 0.321 1.0
O O38 1 0.792 0.784 0.079 1.0
O O39 1 0.741 0.655 0.833 1.0
O O40 1 0.516 0.186 0.667 1.0
O O41 1 0.481 0.100 0.318 1.0
O O42 1 0.672 0.486 0.666 1.0
O O43 1 0.672 0.344 0.018 1.0
O O44 1 0.680 0.332 0.522 1.0
O O45 1 0.815 0.490 0.167 1.0
O O46 1 0.627 0.105 0.833 1.0
O O47 1 0.677 0.190 0.161 1.0
O O48 1 0.914 0.657 0.333 1.0
O O49 1 0.007 0.795 0.757 1.0
O O50 1 0.987 0.762 0.576 1.0
O O51 1 0.984 0.768 0.935 1.0
O O52 1 0.900 0.521 0.831 1.0
O O53 1 0.818 0.332 0.674 1.0
O O54 1 0.079 0.741 0.162 1.0
O O55 1 0.900 0.381 0.319 1.0
O O56 1 0.748 0.082 0.337 1.0
O O57 1 0.199 0.986 0.260 1.0
O O58 1 0.258 0.020 0.436 1.0
O O59 1 0.761 0.004 0.571 1.0
O O60 1 0.251 0.915 0.659 1.0
O O61 1 0.090 0.618 0.679 1.0
O O62 1 0.922 0.261 0.833 1.0
O O63 1 0.184 0.660 0.320 1.0
O O64 1 0.082 0.465 0.172 1.0
O O65 1 0.991 0.206 0.081 1.0
O O66 1 0.990 0.248 0.438 1.0
O O67 1 0.015 0.217 0.261 1.0
O O68 1 0.084 0.339 0.661 1.0
O O69 1 0.325 0.810 0.828 1.0
O O70 1 0.376 0.913 0.168 1.0
O O71 1 0.183 0.519 0.823 1.0
O O72 1 0.319 0.655 0.976 1.0
O O73 1 0.328 0.656 0.472 1.0
O O74 1 0.339 0.521 0.319 1.0
O O75 1 0.524 0.906 0.679 1.0
O O76 1 0.485 0.816 0.330 1.0
O O77 1 0.257 0.342 0.160 1.0
O O78 1 0.203 0.215 0.759 1.0
O O79 1 0.229 0.212 0.936 1.0
O O80 1 0.382 0.472 0.677 1.0
O O81 1 0.479 0.669 0.827 1.0
O O82 1 0.534 0.617 0.171 1.0
O O83 1 0.658 0.915 0.160 1.0
O O84 1 0.793 0.017 0.931 1.0
O O85 1 0.792 0.001 0.751 1.0
O O86 1 0.665 0.749 0.659 1.0
O O87 1 0.756 0.750 0.434 1.0
O O88 1 0.787 0.798 0.258 1.0
[/CIF]
| true |
ZnP2WO7 | 5.017272 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.531
_cell_length_b 6.623
_cell_length_c 8.283
_cell_angle_alpha 93.693
_cell_angle_beta 91.244
_cell_angle_gamma 112.136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnP2WO7
_chemical_formula_sum 'Zn2 P4 W2 O14'
_cell_volume 280.123
_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
Zn Zn0 1 0.657 0.683 0.383 1.0
Zn Zn1 1 0.343 0.317 0.617 1.0
P P2 1 0.826 0.653 0.853 1.0
P P3 1 0.174 0.347 0.147 1.0
P P4 1 0.800 0.230 0.411 1.0
P P5 1 0.200 0.770 0.589 1.0
W W6 1 0.667 0.112 0.860 1.0
W W7 1 0.333 0.888 0.140 1.0
O O8 1 0.959 0.701 0.020 1.0
O O9 1 0.041 0.299 0.980 1.0
O O10 1 0.745 0.830 0.795 1.0
O O11 1 0.255 0.170 0.205 1.0
O O12 1 0.597 0.422 0.830 1.0
O O13 1 0.403 0.578 0.170 1.0
O O14 1 0.377 0.645 0.543 1.0
O O15 1 0.623 0.355 0.457 1.0
O O16 1 0.969 0.215 0.554 1.0
O O17 1 0.031 0.785 0.446 1.0
O O18 1 0.967 0.375 0.275 1.0
O O19 1 0.352 0.003 0.671 1.0
O O20 1 0.648 0.997 0.329 1.0
O O21 1 0.033 0.625 0.725 1.0
[/CIF]
| false |
Rb2TeH6SeO10 | 3.317246 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.797
_cell_length_b 11.961
_cell_length_c 13.985
_cell_angle_alpha 73.178
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TeH6SeO10
_chemical_formula_sum 'Rb8 Te4 H24 Se4 O40'
_cell_volume 1088.330
_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 0.513 0.659 0.646 1.0
Rb Rb1 1 0.987 0.159 0.646 1.0
Rb Rb2 1 1.000 0.590 0.145 1.0
Rb Rb3 1 0.000 0.410 0.855 1.0
Rb Rb4 1 0.013 0.841 0.354 1.0
Rb Rb5 1 0.500 0.090 0.145 1.0
Rb Rb6 1 0.487 0.341 0.354 1.0
Rb Rb7 1 0.500 0.910 0.855 1.0
Te Te8 1 0.000 0.000 0.000 1.0
Te Te9 1 0.500 0.500 0.000 1.0
Te Te10 1 0.000 0.500 0.500 1.0
Te Te11 1 0.500 0.000 0.500 1.0
H H12 1 0.668 0.581 0.440 1.0
H H13 1 0.529 0.327 0.932 1.0
H H14 1 0.777 0.413 0.640 1.0
H H15 1 0.748 0.368 0.107 1.0
H H16 1 0.564 0.868 0.395 1.0
H H17 1 0.723 0.913 0.640 1.0
H H18 1 0.936 0.368 0.395 1.0
H H19 1 0.971 0.827 0.932 1.0
H H20 1 0.701 0.630 0.865 1.0
H H21 1 0.299 0.370 0.135 1.0
H H22 1 0.332 0.419 0.560 1.0
H H23 1 0.201 0.870 0.135 1.0
H H24 1 0.752 0.868 0.107 1.0
H H25 1 0.168 0.919 0.560 1.0
H H26 1 0.252 0.632 0.893 1.0
H H27 1 0.223 0.587 0.360 1.0
H H28 1 0.832 0.081 0.440 1.0
H H29 1 0.471 0.673 0.068 1.0
H H30 1 0.248 0.132 0.893 1.0
H H31 1 0.436 0.132 0.605 1.0
H H32 1 0.799 0.130 0.865 1.0
H H33 1 0.064 0.632 0.605 1.0
H H34 1 0.277 0.087 0.360 1.0
H H35 1 0.029 0.173 0.068 1.0
Se Se36 1 0.498 0.268 0.748 1.0
Se Se37 1 0.502 0.732 0.252 1.0
Se Se38 1 0.998 0.232 0.252 1.0
Se Se39 1 0.002 0.768 0.748 1.0
O O40 1 0.882 0.060 0.867 1.0
O O41 1 0.118 0.940 0.133 1.0
O O42 1 0.642 0.888 0.449 1.0
O O43 1 0.618 0.560 0.867 1.0
O O44 1 0.760 0.440 0.049 1.0
O O45 1 0.075 0.589 0.364 1.0
O O46 1 0.974 0.900 0.664 1.0
O O47 1 0.142 0.612 0.551 1.0
O O48 1 0.262 0.904 0.511 1.0
O O49 1 0.265 0.251 0.788 1.0
O O50 1 0.443 0.838 0.303 1.0
O O51 1 0.738 0.096 0.489 1.0
O O52 1 0.474 0.600 0.336 1.0
O O53 1 0.429 0.353 0.973 1.0
O O54 1 0.571 0.647 0.027 1.0
O O55 1 0.765 0.249 0.212 1.0
O O56 1 0.735 0.749 0.212 1.0
O O57 1 0.929 0.147 0.027 1.0
O O58 1 0.071 0.853 0.973 1.0
O O59 1 0.240 0.560 0.951 1.0
O O60 1 0.846 0.757 0.844 1.0
O O61 1 0.358 0.112 0.551 1.0
O O62 1 0.740 0.940 0.049 1.0
O O63 1 0.238 0.404 0.511 1.0
O O64 1 0.425 0.089 0.364 1.0
O O65 1 0.526 0.400 0.664 1.0
O O66 1 0.858 0.388 0.449 1.0
O O67 1 0.235 0.751 0.788 1.0
O O68 1 0.557 0.162 0.697 1.0
O O69 1 0.382 0.440 0.133 1.0
O O70 1 0.575 0.911 0.636 1.0
O O71 1 0.026 0.100 0.336 1.0
O O72 1 0.346 0.743 0.156 1.0
O O73 1 0.762 0.596 0.489 1.0
O O74 1 0.154 0.243 0.156 1.0
O O75 1 0.057 0.338 0.303 1.0
O O76 1 0.654 0.257 0.844 1.0
O O77 1 0.260 0.060 0.951 1.0
O O78 1 0.925 0.411 0.636 1.0
O O79 1 0.943 0.662 0.697 1.0
[/CIF]
| true |
Mg2SiO4 | 3.365417 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.109
_cell_length_b 5.785
_cell_length_c 10.033
_cell_angle_alpha 92.066
_cell_angle_beta 99.185
_cell_angle_gamma 107.733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiO4
_chemical_formula_sum 'Mg8 Si4 O16'
_cell_volume 277.679
_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 0.522 0.174 0.408 1.0
Mg Mg1 1 0.478 0.826 0.592 1.0
Mg Mg2 1 0.499 0.115 0.856 1.0
Mg Mg3 1 0.000 0.000 0.000 1.0
Mg Mg4 1 0.955 0.700 0.722 1.0
Mg Mg5 1 0.501 0.885 0.144 1.0
Mg Mg6 1 0.045 0.300 0.278 1.0
Mg Mg7 1 0.000 0.500 0.000 1.0
Si Si8 1 0.508 0.396 0.129 1.0
Si Si9 1 0.492 0.604 0.871 1.0
Si Si10 1 0.884 0.753 0.394 1.0
Si Si11 1 0.116 0.247 0.606 1.0
O O12 1 0.230 0.038 0.684 1.0
O O13 1 0.705 0.876 0.821 1.0
O O14 1 0.748 0.477 0.291 1.0
O O15 1 0.240 0.317 0.468 1.0
O O16 1 0.770 0.962 0.316 1.0
O O17 1 0.295 0.124 0.179 1.0
O O18 1 0.252 0.523 0.709 1.0
O O19 1 0.713 0.451 0.828 1.0
O O20 1 0.710 0.671 0.050 1.0
O O21 1 0.760 0.683 0.532 1.0
O O22 1 0.290 0.329 0.950 1.0
O O23 1 0.734 0.213 0.070 1.0
O O24 1 0.223 0.831 0.419 1.0
O O25 1 0.266 0.787 0.930 1.0
O O26 1 0.287 0.549 0.172 1.0
O O27 1 0.777 0.169 0.581 1.0
[/CIF]
| false |
CaZn3O4 | 4.547536 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.422
_cell_length_b 6.419
_cell_length_c 5.898
_cell_angle_alpha 62.561
_cell_angle_beta 90.004
_cell_angle_gamma 74.541
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn3O4
_chemical_formula_sum 'Ca1 Zn3 O4'
_cell_volume 109.656
_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 0.749 0.503 0.418 1.0
Zn Zn1 1 0.248 0.504 0.912 1.0
Zn Zn2 1 0.998 0.004 0.335 1.0
Zn Zn3 1 0.505 0.989 0.835 1.0
O O4 1 0.953 0.093 0.625 1.0
O O5 1 0.442 0.117 0.106 1.0
O O6 1 0.180 0.640 0.535 1.0
O O7 1 0.691 0.619 0.001 1.0
[/CIF]
| false |
Li3CrFe3O8 | 4.551905 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.711
_cell_length_b 5.711
_cell_length_c 9.503
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.896
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrFe3O8
_chemical_formula_sum 'Li6 Cr2 Fe6 O16'
_cell_volume 268.748
_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 0.167 0.335 0.946 1.0
Li Li1 1 0.665 0.833 0.946 1.0
Li Li2 1 0.168 0.832 0.945 1.0
Li Li3 1 0.832 0.168 0.445 1.0
Li Li4 1 0.335 0.167 0.446 1.0
Li Li5 1 0.833 0.665 0.446 1.0
Cr Cr6 1 0.335 0.665 0.496 1.0
Cr Cr7 1 0.665 0.335 0.996 1.0
Fe Fe8 1 0.177 0.356 0.214 1.0
Fe Fe9 1 0.644 0.823 0.214 1.0
Fe Fe10 1 0.178 0.822 0.214 1.0
Fe Fe11 1 0.822 0.178 0.714 1.0
Fe Fe12 1 0.356 0.177 0.714 1.0
Fe Fe13 1 0.823 0.644 0.714 1.0
O O14 1 0.174 0.333 0.595 1.0
O O15 1 0.484 0.516 0.348 1.0
O O16 1 0.333 0.667 0.086 1.0
O O17 1 0.030 0.508 0.347 1.0
O O18 1 0.667 0.826 0.595 1.0
O O19 1 0.492 0.970 0.347 1.0
O O20 1 0.167 0.833 0.594 1.0
O O21 1 0.833 0.167 0.094 1.0
O O22 1 0.508 0.030 0.847 1.0
O O23 1 0.667 0.333 0.586 1.0
O O24 1 0.970 0.492 0.847 1.0
O O25 1 0.333 0.174 0.095 1.0
O O26 1 0.999 0.001 0.311 1.0
O O27 1 0.001 0.999 0.811 1.0
O O28 1 0.516 0.484 0.848 1.0
O O29 1 0.826 0.667 0.095 1.0
[/CIF]
| false |
Mg30TiBiO32 | 3.839799 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.654
_cell_length_b 8.654
_cell_length_c 8.649
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30TiBiO32
_chemical_formula_sum 'Mg30 Ti1 Bi1 O32'
_cell_volume 647.808
_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 0.500 0.000 0.000 1.0
Mg Mg1 1 0.500 0.000 0.500 1.0
Mg Mg2 1 0.000 0.500 0.000 1.0
Mg Mg3 1 0.000 0.500 0.500 1.0
Mg Mg4 1 0.500 0.500 0.000 1.0
Mg Mg5 1 0.500 0.500 0.500 1.0
Mg Mg6 1 0.258 0.000 0.246 1.0
Mg Mg7 1 0.258 0.000 0.754 1.0
Mg Mg8 1 0.742 0.000 0.246 1.0
Mg Mg9 1 0.742 0.000 0.754 1.0
Mg Mg10 1 0.251 0.500 0.249 1.0
Mg Mg11 1 0.251 0.500 0.751 1.0
Mg Mg12 1 0.749 0.500 0.249 1.0
Mg Mg13 1 0.749 0.500 0.751 1.0
Mg Mg14 1 0.000 0.258 0.246 1.0
Mg Mg15 1 0.000 0.258 0.754 1.0
Mg Mg16 1 0.500 0.251 0.249 1.0
Mg Mg17 1 0.500 0.251 0.751 1.0
Mg Mg18 1 0.000 0.742 0.246 1.0
Mg Mg19 1 0.000 0.742 0.754 1.0
Mg Mg20 1 0.500 0.749 0.249 1.0
Mg Mg21 1 0.500 0.749 0.751 1.0
Mg Mg22 1 0.251 0.251 0.000 1.0
Mg Mg23 1 0.256 0.256 0.500 1.0
Mg Mg24 1 0.749 0.251 0.000 1.0
Mg Mg25 1 0.744 0.256 0.500 1.0
Mg Mg26 1 0.251 0.749 0.000 1.0
Mg Mg27 1 0.256 0.744 0.500 1.0
Mg Mg28 1 0.749 0.749 0.000 1.0
Mg Mg29 1 0.744 0.744 0.500 1.0
Ti Ti30 1 0.000 0.000 0.000 1.0
Bi Bi31 1 0.000 0.000 0.500 1.0
O O32 1 0.000 0.258 0.000 1.0
O O33 1 0.000 0.274 0.500 1.0
O O34 1 0.500 0.251 0.000 1.0
O O35 1 0.500 0.254 0.500 1.0
O O36 1 0.000 0.742 0.000 1.0
O O37 1 0.000 0.726 0.500 1.0
O O38 1 0.500 0.749 0.000 1.0
O O39 1 0.500 0.746 0.500 1.0
O O40 1 0.249 0.249 0.250 1.0
O O41 1 0.249 0.249 0.750 1.0
O O42 1 0.751 0.249 0.250 1.0
O O43 1 0.751 0.249 0.750 1.0
O O44 1 0.249 0.751 0.250 1.0
O O45 1 0.249 0.751 0.750 1.0
O O46 1 0.751 0.751 0.250 1.0
O O47 1 0.751 0.751 0.750 1.0
O O48 1 0.000 0.000 0.228 1.0
O O49 1 0.000 0.000 0.772 1.0
O O50 1 0.500 0.000 0.246 1.0
O O51 1 0.500 0.000 0.754 1.0
O O52 1 0.000 0.500 0.246 1.0
O O53 1 0.000 0.500 0.754 1.0
O O54 1 0.500 0.500 0.249 1.0
O O55 1 0.500 0.500 0.751 1.0
O O56 1 0.258 0.000 0.000 1.0
O O57 1 0.274 0.000 0.500 1.0
O O58 1 0.742 0.000 0.000 1.0
O O59 1 0.726 0.000 0.500 1.0
O O60 1 0.251 0.500 0.000 1.0
O O61 1 0.254 0.500 0.500 1.0
O O62 1 0.749 0.500 0.000 1.0
O O63 1 0.746 0.500 0.500 1.0
[/CIF]
| true |
KMnBi | 5.186508 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.788
_cell_length_b 4.788
_cell_length_c 8.465
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnBi
_chemical_formula_sum 'K2 Mn2 Bi2'
_cell_volume 194.031
_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 0.000 0.500 0.345 1.0
K K1 1 0.500 0.000 0.655 1.0
Mn Mn2 1 0.000 0.000 0.000 1.0
Mn Mn3 1 0.500 0.500 0.000 1.0
Bi Bi4 1 0.000 0.500 0.805 1.0
Bi Bi5 1 0.500 0.000 0.195 1.0
[/CIF]
| false |
NaHo2F7 | 5.696104 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.056
_cell_length_b 4.078
_cell_length_c 9.236
_cell_angle_alpha 89.881
_cell_angle_beta 91.755
_cell_angle_gamma 111.910
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHo2F7
_chemical_formula_sum 'Na1 Ho2 F7'
_cell_volume 141.633
_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 0.987 0.004 0.008 1.0
Ho Ho1 1 0.389 0.637 0.677 1.0
Ho Ho2 1 0.656 0.276 0.339 1.0
F F3 1 0.335 0.702 0.902 1.0
F F4 1 0.385 0.128 0.570 1.0
F F5 1 0.894 0.614 0.562 1.0
F F6 1 0.920 0.110 0.755 1.0
F F7 1 0.041 0.020 0.281 1.0
F F8 1 0.397 0.664 0.374 1.0
F F9 1 0.664 0.350 0.116 1.0
[/CIF]
| false |
BaLa2TiCr2O9 | 6.326086 | Cmmm | 65 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.959
_cell_length_b 5.641
_cell_length_c 8.820
_cell_angle_alpha 108.650
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2TiCr2O9
_chemical_formula_sum 'Ba1 La2 Ti1 Cr2 O9'
_cell_volume 186.629
_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 1.000 0.000 0.000 1.0
Cr Cr1 1 0.500 0.167 0.334 1.0
Cr Cr2 1 0.500 0.833 0.666 1.0
La La3 1 1.000 0.671 0.343 1.0
La La4 1 0.000 0.329 0.657 1.0
O O5 1 0.000 0.500 1.000 1.0
O O6 1 0.500 0.500 0.500 1.0
O O7 1 0.500 1.000 0.500 1.0
O O8 1 1.000 0.825 0.650 1.0
O O9 1 0.000 0.175 0.350 1.0
O O10 1 0.500 0.177 0.827 1.0
O O11 1 0.500 0.823 0.173 1.0
O O12 1 0.500 0.650 0.827 1.0
O O13 1 0.500 0.350 0.173 1.0
Ti Ti14 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
Sr5Mg19Ge12 | 3.548471 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.697
_cell_length_b 14.697
_cell_length_c 4.432
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Mg19Ge12
_chemical_formula_sum 'Sr5 Mg19 Ge12'
_cell_volume 829.024
_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 0.182 0.182 0.500 1.0
Sr Sr1 1 0.818 0.000 0.500 1.0
Sr Sr2 1 0.000 0.818 0.500 1.0
Sr Sr3 1 0.333 0.667 0.000 1.0
Sr Sr4 1 0.667 0.333 0.000 1.0
Mg Mg5 1 0.559 0.559 0.000 1.0
Mg Mg6 1 0.441 0.000 0.000 1.0
Mg Mg7 1 0.000 0.441 0.000 1.0
Mg Mg8 1 0.720 0.720 0.500 1.0
Mg Mg9 1 0.280 0.000 0.500 1.0
Mg Mg10 1 0.000 0.280 0.500 1.0
Mg Mg11 1 0.177 0.374 0.000 1.0
Mg Mg12 1 0.626 0.803 0.000 1.0
Mg Mg13 1 0.197 0.823 0.000 1.0
Mg Mg14 1 0.803 0.626 0.000 1.0
Mg Mg15 1 0.823 0.197 0.000 1.0
Mg Mg16 1 0.374 0.177 0.000 1.0
Mg Mg17 1 0.358 0.482 0.500 1.0
Mg Mg18 1 0.518 0.876 0.500 1.0
Mg Mg19 1 0.124 0.642 0.500 1.0
Mg Mg20 1 0.876 0.518 0.500 1.0
Mg Mg21 1 0.642 0.124 0.500 1.0
Mg Mg22 1 0.482 0.358 0.500 1.0
Mg Mg23 1 0.000 0.000 0.000 1.0
Ge Ge24 1 0.825 0.825 0.000 1.0
Ge Ge25 1 0.175 0.000 0.000 1.0
Ge Ge26 1 0.000 0.175 0.000 1.0
Ge Ge27 1 0.168 0.481 0.500 1.0
Ge Ge28 1 0.519 0.686 0.500 1.0
Ge Ge29 1 0.314 0.832 0.500 1.0
Ge Ge30 1 0.686 0.519 0.500 1.0
Ge Ge31 1 0.832 0.314 0.500 1.0
Ge Ge32 1 0.481 0.168 0.500 1.0
Ge Ge33 1 0.365 0.365 0.000 1.0
Ge Ge34 1 0.635 0.000 0.000 1.0
Ge Ge35 1 0.000 0.635 0.000 1.0
[/CIF]
| false |
Si2WO6 | 4.078521 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.142
_cell_length_b 10.715
_cell_length_c 19.864
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2WO6
_chemical_formula_sum 'Si16 W8 O48'
_cell_volume 1094.423
_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
Si Si0 1 0.619 0.170 0.775 1.0
Si Si1 1 0.758 0.329 0.474 1.0
Si Si2 1 0.742 0.329 0.974 1.0
Si Si3 1 0.881 0.670 0.225 1.0
Si Si4 1 0.119 0.830 0.725 1.0
Si Si5 1 0.381 0.330 0.275 1.0
Si Si6 1 0.258 0.171 0.474 1.0
Si Si7 1 0.758 0.829 0.026 1.0
Si Si8 1 0.742 0.829 0.526 1.0
Si Si9 1 0.881 0.170 0.275 1.0
Si Si10 1 0.381 0.830 0.225 1.0
Si Si11 1 0.619 0.670 0.725 1.0
Si Si12 1 0.242 0.671 0.526 1.0
Si Si13 1 0.119 0.330 0.775 1.0
Si Si14 1 0.242 0.171 0.974 1.0
Si Si15 1 0.258 0.671 0.026 1.0
W W16 1 0.436 0.548 0.874 1.0
W W17 1 0.564 0.452 0.126 1.0
W W18 1 0.936 0.452 0.626 1.0
W W19 1 0.064 0.548 0.374 1.0
W W20 1 0.436 0.048 0.626 1.0
W W21 1 0.564 0.952 0.374 1.0
W W22 1 0.936 0.952 0.874 1.0
W W23 1 0.064 0.048 0.126 1.0
O O24 1 0.812 0.045 0.319 1.0
O O25 1 0.321 0.546 0.069 1.0
O O26 1 0.188 0.955 0.681 1.0
O O27 1 0.763 0.855 0.945 1.0
O O28 1 0.263 0.645 0.945 1.0
O O29 1 0.965 0.718 0.045 1.0
O O30 1 0.865 0.141 0.194 1.0
O O31 1 0.135 0.359 0.694 1.0
O O32 1 0.763 0.355 0.555 1.0
O O33 1 0.865 0.641 0.306 1.0
O O34 1 0.312 0.955 0.181 1.0
O O35 1 0.737 0.855 0.445 1.0
O O36 1 0.679 0.454 0.931 1.0
O O37 1 0.365 0.359 0.194 1.0
O O38 1 0.688 0.545 0.681 1.0
O O39 1 0.321 0.046 0.431 1.0
O O40 1 0.312 0.455 0.319 1.0
O O41 1 0.174 0.218 0.294 1.0
O O42 1 0.326 0.218 0.794 1.0
O O43 1 0.535 0.218 0.955 1.0
O O44 1 0.737 0.355 0.055 1.0
O O45 1 0.635 0.141 0.694 1.0
O O46 1 0.821 0.954 0.069 1.0
O O47 1 0.174 0.718 0.206 1.0
O O48 1 0.237 0.645 0.445 1.0
O O49 1 0.635 0.641 0.806 1.0
O O50 1 0.679 0.954 0.569 1.0
O O51 1 0.263 0.145 0.555 1.0
O O52 1 0.179 0.046 0.931 1.0
O O53 1 0.674 0.282 0.294 1.0
O O54 1 0.188 0.455 0.819 1.0
O O55 1 0.826 0.282 0.794 1.0
O O56 1 0.826 0.782 0.706 1.0
O O57 1 0.821 0.454 0.431 1.0
O O58 1 0.237 0.145 0.055 1.0
O O59 1 0.179 0.546 0.569 1.0
O O60 1 0.326 0.718 0.706 1.0
O O61 1 0.035 0.282 0.955 1.0
O O62 1 0.465 0.282 0.455 1.0
O O63 1 0.674 0.782 0.206 1.0
O O64 1 0.465 0.782 0.045 1.0
O O65 1 0.535 0.718 0.545 1.0
O O66 1 0.035 0.782 0.545 1.0
O O67 1 0.365 0.859 0.306 1.0
O O68 1 0.688 0.045 0.819 1.0
O O69 1 0.965 0.218 0.455 1.0
O O70 1 0.135 0.859 0.806 1.0
O O71 1 0.812 0.545 0.181 1.0
[/CIF]
| true |
InCu(WO4)2 | 7.61792 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.676
_cell_length_b 7.676
_cell_length_c 5.084
_cell_angle_alpha 88.582
_cell_angle_beta 88.582
_cell_angle_gamma 100.935
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCu(WO4)2
_chemical_formula_sum 'In2 Cu2 W4 O16'
_cell_volume 293.851
_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
In In0 1 0.167 0.833 0.750 1.0
In In1 1 0.833 0.167 0.250 1.0
Cu Cu2 1 0.650 0.350 0.750 1.0
Cu Cu3 1 0.350 0.650 0.250 1.0
W W4 1 0.830 0.659 0.256 1.0
W W5 1 0.170 0.341 0.744 1.0
W W6 1 0.659 0.830 0.756 1.0
W W7 1 0.341 0.170 0.244 1.0
O O8 1 0.945 0.311 0.897 1.0
O O9 1 0.595 0.695 0.444 1.0
O O10 1 0.305 0.405 0.056 1.0
O O11 1 0.805 0.433 0.405 1.0
O O12 1 0.195 0.567 0.595 1.0
O O13 1 0.433 0.805 0.905 1.0
O O14 1 0.311 0.945 0.397 1.0
O O15 1 0.197 0.091 0.932 1.0
O O16 1 0.695 0.595 0.944 1.0
O O17 1 0.803 0.909 0.068 1.0
O O18 1 0.405 0.305 0.556 1.0
O O19 1 0.689 0.055 0.603 1.0
O O20 1 0.055 0.689 0.103 1.0
O O21 1 0.091 0.197 0.432 1.0
O O22 1 0.567 0.195 0.095 1.0
O O23 1 0.909 0.803 0.568 1.0
[/CIF]
| false |
Li4Ti3Cr3(TeO8)2 | 4.297544 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.988
_cell_length_b 6.104
_cell_length_c 10.172
_cell_angle_alpha 90.177
_cell_angle_beta 90.004
_cell_angle_gamma 119.367
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti3Cr3(TeO8)2
_chemical_formula_sum 'Li4 Ti3 Cr3 Te2 O16'
_cell_volume 324.007
_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
Cr Cr0 1 0.338 0.175 0.288 1.0
Cr Cr1 1 0.837 0.175 0.288 1.0
Cr Cr2 1 0.168 0.336 0.788 1.0
Li Li3 1 0.336 0.671 0.100 1.0
Li Li4 1 0.994 0.988 0.010 1.0
Li Li5 1 0.002 0.003 0.508 1.0
Li Li6 1 0.666 0.331 0.596 1.0
O O7 1 0.484 0.967 0.663 1.0
O O8 1 0.339 0.677 0.885 1.0
O O9 1 0.002 0.004 0.691 1.0
O O10 1 0.996 0.991 0.196 1.0
O O11 1 0.850 0.701 0.886 1.0
O O12 1 0.155 0.311 0.399 1.0
O O13 1 0.674 0.348 0.389 1.0
O O14 1 0.521 0.042 0.161 1.0
O O15 1 0.170 0.851 0.400 1.0
O O16 1 0.680 0.851 0.400 1.0
O O17 1 0.021 0.537 0.666 1.0
O O18 1 0.517 0.537 0.666 1.0
O O19 1 0.517 0.498 0.180 1.0
O O20 1 0.981 0.498 0.180 1.0
O O21 1 0.319 0.132 0.911 1.0
O O22 1 0.813 0.132 0.911 1.0
Te Te23 1 0.341 0.681 0.499 1.0
Te Te24 1 0.645 0.291 0.005 1.0
Ti Ti25 1 0.824 0.649 0.274 1.0
Ti Ti26 1 0.153 0.811 0.777 1.0
Ti Ti27 1 0.658 0.811 0.777 1.0
[/CIF]
| false |
MgAl4(CuO4)2 | 4.270588 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.960
_cell_length_b 6.036
_cell_length_c 5.747
_cell_angle_alpha 118.420
_cell_angle_beta 90.584
_cell_angle_gamma 60.149
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl4(CuO4)2
_chemical_formula_sum 'Mg1 Al4 Cu2 O8'
_cell_volume 150.602
_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 0.516 0.970 0.991 1.0
Al Al1 1 0.040 0.921 0.959 1.0
Al Al2 1 0.208 0.585 0.290 1.0
Al Al3 1 0.139 0.231 0.617 1.0
Al Al4 1 0.632 0.229 0.611 1.0
Cu Cu5 1 0.708 0.582 0.102 1.0
Cu Cu6 1 0.701 0.595 0.497 1.0
O O7 1 0.348 0.807 0.402 1.0
O O8 1 0.846 0.805 0.398 1.0
O O9 1 0.405 0.682 0.842 1.0
O O10 1 0.359 0.285 0.393 1.0
O O11 1 0.358 0.282 0.893 1.0
O O12 1 0.915 0.681 0.838 1.0
O O13 1 0.919 0.164 0.345 1.0
O O14 1 0.919 0.162 0.810 1.0
[/CIF]
| false |
Mg5Rh2 | 4.307699 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.515
_cell_length_b 8.515
_cell_length_c 8.038
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Rh2
_chemical_formula_sum 'Mg20 Rh8'
_cell_volume 504.728
_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 0.000 0.000 0.000 1.0
Mg Mg1 1 0.000 0.000 0.500 1.0
Mg Mg2 1 0.460 0.919 0.250 1.0
Mg Mg3 1 0.540 0.460 0.750 1.0
Mg Mg4 1 0.919 0.460 0.750 1.0
Mg Mg5 1 0.081 0.540 0.250 1.0
Mg Mg6 1 0.460 0.540 0.250 1.0
Mg Mg7 1 0.540 0.081 0.750 1.0
Mg Mg8 1 0.192 0.383 0.936 1.0
Mg Mg9 1 0.808 0.192 0.436 1.0
Mg Mg10 1 0.383 0.192 0.436 1.0
Mg Mg11 1 0.617 0.808 0.936 1.0
Mg Mg12 1 0.192 0.808 0.936 1.0
Mg Mg13 1 0.808 0.617 0.064 1.0
Mg Mg14 1 0.808 0.192 0.064 1.0
Mg Mg15 1 0.808 0.617 0.436 1.0
Mg Mg16 1 0.383 0.192 0.064 1.0
Mg Mg17 1 0.617 0.808 0.564 1.0
Mg Mg18 1 0.192 0.383 0.564 1.0
Mg Mg19 1 0.192 0.808 0.564 1.0
Rh Rh20 1 0.333 0.667 0.750 1.0
Rh Rh21 1 0.667 0.333 0.250 1.0
Rh Rh22 1 0.121 0.242 0.250 1.0
Rh Rh23 1 0.879 0.121 0.750 1.0
Rh Rh24 1 0.242 0.121 0.750 1.0
Rh Rh25 1 0.758 0.879 0.250 1.0
Rh Rh26 1 0.121 0.879 0.250 1.0
Rh Rh27 1 0.879 0.758 0.750 1.0
[/CIF]
| false |
TiVO4 | 3.850402 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.725
_cell_length_b 3.872
_cell_length_c 5.547
_cell_angle_alpha 110.415
_cell_angle_beta 109.197
_cell_angle_gamma 90.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVO4
_chemical_formula_sum 'Ti1 V1 O4'
_cell_volume 70.212
_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
O O0 1 0.947 0.456 0.912 1.0
O O1 1 0.535 0.038 0.076 1.0
O O2 1 0.797 0.797 0.594 1.0
O O3 1 0.201 0.206 0.412 1.0
Ti Ti4 1 0.746 0.258 0.515 1.0
V V5 1 0.024 0.995 0.991 1.0
[/CIF]
| false |
Li3Ti2V5O12 | 4.064075 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.115
_cell_length_b 5.217
_cell_length_c 29.543
_cell_angle_alpha 89.223
_cell_angle_beta 88.678
_cell_angle_gamma 61.173
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2V5O12
_chemical_formula_sum 'Li9 Ti6 V15 O36'
_cell_volume 690.423
_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
Li Li0 1 0.335 0.844 0.497 1.0
Li Li1 1 0.003 0.832 0.163 1.0
Li Li2 1 0.002 0.164 0.084 1.0
Li Li3 1 0.006 0.176 0.337 1.0
Li Li4 1 0.973 0.177 0.829 1.0
Li Li5 1 0.342 0.158 0.415 1.0
Li Li6 1 0.346 0.164 0.670 1.0
Li Li7 1 0.681 0.153 0.003 1.0
Li Li8 1 0.668 0.163 0.751 1.0
Ti Ti9 1 0.652 0.501 0.420 1.0
Ti Ti10 1 0.663 0.502 0.918 1.0
Ti Ti11 1 0.003 0.496 0.250 1.0
Ti Ti12 1 0.006 0.522 0.747 1.0
Ti Ti13 1 0.341 0.510 0.080 1.0
Ti Ti14 1 0.337 0.496 0.583 1.0
V V15 1 0.346 0.840 0.250 1.0
V V16 1 0.321 0.855 0.752 1.0
V V17 1 0.649 0.853 0.086 1.0
V V18 1 0.678 0.839 0.583 1.0
V V19 1 0.986 0.853 0.415 1.0
V V20 1 0.680 0.481 0.164 1.0
V V21 1 0.008 0.836 0.916 1.0
V V22 1 0.673 0.490 0.669 1.0
V V23 1 0.005 0.485 0.002 1.0
V V24 1 0.009 0.488 0.498 1.0
V V25 1 0.329 0.497 0.336 1.0
V V26 1 0.997 0.149 0.584 1.0
V V27 1 0.340 0.493 0.830 1.0
V V28 1 0.338 0.143 0.915 1.0
V V29 1 0.661 0.147 0.250 1.0
O O30 1 0.350 0.790 0.124 1.0
O O31 1 0.332 0.807 0.376 1.0
O O32 1 0.354 0.803 0.620 1.0
O O33 1 0.349 0.795 0.877 1.0
O O34 1 0.700 0.796 0.210 1.0
O O35 1 0.683 0.803 0.453 1.0
O O36 1 0.662 0.818 0.714 1.0
O O37 1 0.692 0.804 0.953 1.0
O O38 1 0.653 0.509 0.046 1.0
O O39 1 0.995 0.808 0.047 1.0
O O40 1 0.021 0.799 0.287 1.0
O O41 1 0.668 0.478 0.287 1.0
O O42 1 0.667 0.507 0.546 1.0
O O43 1 0.035 0.803 0.544 1.0
O O44 1 0.636 0.514 0.789 1.0
O O45 1 0.018 0.815 0.789 1.0
O O46 1 0.965 0.535 0.124 1.0
O O47 1 0.014 0.509 0.377 1.0
O O48 1 0.008 0.481 0.620 1.0
O O49 1 0.015 0.497 0.879 1.0
O O50 1 0.341 0.508 0.212 1.0
O O51 1 0.984 0.186 0.213 1.0
O O52 1 0.982 0.185 0.451 1.0
O O53 1 0.324 0.533 0.454 1.0
O O54 1 0.323 0.512 0.712 1.0
O O55 1 0.970 0.182 0.955 1.0
O O56 1 0.013 0.196 0.714 1.0
O O57 1 0.343 0.483 0.953 1.0
O O58 1 0.306 0.192 0.290 1.0
O O59 1 0.341 0.188 0.048 1.0
O O60 1 0.323 0.182 0.546 1.0
O O61 1 0.280 0.219 0.790 1.0
O O62 1 0.653 0.195 0.123 1.0
O O63 1 0.638 0.186 0.622 1.0
O O64 1 0.663 0.210 0.377 1.0
O O65 1 0.672 0.194 0.878 1.0
[/CIF]
| true |
Li9Mn2Co5O16 | 4.102293 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.026
_cell_length_b 5.054
_cell_length_c 19.168
_cell_angle_alpha 92.050
_cell_angle_beta 92.123
_cell_angle_gamma 91.388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 292.659
_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 0.000 0.500 0.500 1.0
Li Li1 1 0.502 0.624 0.374 1.0
Li Li2 1 0.004 0.749 0.249 1.0
Li Li3 1 0.508 0.872 0.125 1.0
Li Li4 1 0.000 0.000 0.000 1.0
Li Li5 1 0.492 0.128 0.875 1.0
Li Li6 1 0.996 0.251 0.751 1.0
Li Li7 1 0.498 0.376 0.626 1.0
Li Li8 1 0.500 0.500 0.000 1.0
Mn Mn9 1 0.006 0.874 0.626 1.0
Mn Mn10 1 0.994 0.126 0.374 1.0
Co Co11 1 0.500 0.000 0.500 1.0
Co Co12 1 0.505 0.256 0.248 1.0
Co Co13 1 0.003 0.375 0.119 1.0
Co Co14 1 0.997 0.625 0.881 1.0
Co Co15 1 0.495 0.744 0.752 1.0
O O16 1 0.544 0.705 0.561 1.0
O O17 1 0.982 0.834 0.437 1.0
O O18 1 0.533 0.958 0.309 1.0
O O19 1 0.991 0.097 0.185 1.0
O O20 1 0.531 0.199 0.067 1.0
O O21 1 0.999 0.345 0.930 1.0
O O22 1 0.535 0.458 0.814 1.0
O O23 1 0.990 0.581 0.688 1.0
O O24 1 0.456 0.295 0.439 1.0
O O25 1 0.010 0.419 0.312 1.0
O O26 1 0.465 0.542 0.186 1.0
O O27 1 0.001 0.655 0.070 1.0
O O28 1 0.469 0.801 0.933 1.0
O O29 1 0.009 0.903 0.815 1.0
O O30 1 0.467 0.042 0.691 1.0
O O31 1 0.018 0.166 0.563 1.0
[/CIF]
| false |
RbF3 | 3.292824 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.210
_cell_length_b 5.210
_cell_length_c 5.210
_cell_angle_alpha 134.052
_cell_angle_beta 134.052
_cell_angle_gamma 67.007
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbF3
_chemical_formula_sum 'Rb1 F3'
_cell_volume 71.843
_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 0.000 0.000 0.000 1.0
F F1 1 0.750 0.250 0.500 1.0
F F2 1 0.250 0.750 0.500 1.0
F F3 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
CaCr2(P2O7)2 | 3.041868 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.350
_cell_length_b 6.434
_cell_length_c 7.124
_cell_angle_alpha 96.389
_cell_angle_beta 89.146
_cell_angle_gamma 111.727
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr2(P2O7)2
_chemical_formula_sum 'Ca1 Cr2 P4 O14'
_cell_volume 268.557
_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 0.694 0.715 0.379 1.0
Cr Cr1 1 0.742 0.130 0.800 1.0
Cr Cr2 1 0.254 0.874 0.199 1.0
P P3 1 0.849 0.665 0.881 1.0
P P4 1 0.154 0.335 0.115 1.0
P P5 1 0.747 0.215 0.383 1.0
P P6 1 0.258 0.790 0.617 1.0
O O7 1 0.939 0.749 0.089 1.0
O O8 1 0.048 0.256 0.917 1.0
O O9 1 0.743 0.816 0.804 1.0
O O10 1 0.266 0.183 0.182 1.0
O O11 1 0.694 0.417 0.869 1.0
O O12 1 0.316 0.585 0.139 1.0
O O13 1 0.369 0.632 0.542 1.0
O O14 1 0.645 0.380 0.455 1.0
O O15 1 0.846 0.123 0.539 1.0
O O16 1 0.126 0.842 0.452 1.0
O O17 1 0.950 0.337 0.253 1.0
O O18 1 0.412 0.004 0.738 1.0
O O19 1 0.588 0.002 0.257 1.0
O O20 1 0.062 0.665 0.756 1.0
[/CIF]
| false |
Sr(MgBi)2 | 5.706568 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.830
_cell_length_b 4.830
_cell_length_c 7.983
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(MgBi)2
_chemical_formula_sum 'Sr1 Mg2 Bi2'
_cell_volume 161.263
_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
Sr Sr0 1 0.000 0.000 0.000 1.0
Mg Mg1 1 0.667 0.333 0.375 1.0
Mg Mg2 1 0.333 0.667 0.625 1.0
Bi Bi3 1 0.667 0.333 0.747 1.0
Bi Bi4 1 0.333 0.667 0.253 1.0
[/CIF]
| false |
Mg30TiCuO32 | 3.614455 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.533
_cell_length_b 8.533
_cell_length_c 8.534
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30TiCuO32
_chemical_formula_sum 'Mg30 Ti1 Cu1 O32'
_cell_volume 621.380
_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 0.500 0.000 1.0
Mg Mg1 1 0.500 0.000 0.000 1.0
Mg Mg2 1 0.000 0.000 0.500 1.0
Mg Mg3 1 0.000 0.500 0.500 1.0
Mg Mg4 1 0.500 0.000 0.500 1.0
Mg Mg5 1 0.500 0.500 0.500 1.0
Mg Mg6 1 0.244 0.244 0.000 1.0
Mg Mg7 1 0.244 0.756 0.000 1.0
Mg Mg8 1 0.756 0.244 0.000 1.0
Mg Mg9 1 0.756 0.756 0.000 1.0
Mg Mg10 1 0.249 0.249 0.500 1.0
Mg Mg11 1 0.249 0.751 0.500 1.0
Mg Mg12 1 0.751 0.249 0.500 1.0
Mg Mg13 1 0.751 0.751 0.500 1.0
Mg Mg14 1 0.000 0.247 0.248 1.0
Mg Mg15 1 0.000 0.753 0.248 1.0
Mg Mg16 1 0.500 0.247 0.252 1.0
Mg Mg17 1 0.500 0.753 0.252 1.0
Mg Mg18 1 0.000 0.247 0.752 1.0
Mg Mg19 1 0.000 0.753 0.752 1.0
Mg Mg20 1 0.500 0.247 0.748 1.0
Mg Mg21 1 0.500 0.753 0.748 1.0
Mg Mg22 1 0.247 0.000 0.248 1.0
Mg Mg23 1 0.247 0.500 0.252 1.0
Mg Mg24 1 0.753 0.000 0.248 1.0
Mg Mg25 1 0.753 0.500 0.252 1.0
Mg Mg26 1 0.247 0.000 0.752 1.0
Mg Mg27 1 0.247 0.500 0.748 1.0
Mg Mg28 1 0.753 0.000 0.752 1.0
Mg Mg29 1 0.753 0.500 0.748 1.0
Ti Ti30 1 0.500 0.500 0.000 1.0
Cu Cu31 1 0.000 0.000 0.000 1.0
O O32 1 0.000 0.000 0.262 1.0
O O33 1 0.000 0.500 0.251 1.0
O O34 1 0.500 0.000 0.251 1.0
O O35 1 0.500 0.500 0.249 1.0
O O36 1 0.000 0.000 0.738 1.0
O O37 1 0.000 0.500 0.749 1.0
O O38 1 0.500 0.000 0.749 1.0
O O39 1 0.500 0.500 0.751 1.0
O O40 1 0.251 0.251 0.249 1.0
O O41 1 0.251 0.749 0.249 1.0
O O42 1 0.749 0.251 0.249 1.0
O O43 1 0.749 0.749 0.249 1.0
O O44 1 0.251 0.251 0.751 1.0
O O45 1 0.251 0.749 0.751 1.0
O O46 1 0.749 0.251 0.751 1.0
O O47 1 0.749 0.749 0.751 1.0
O O48 1 0.000 0.265 0.000 1.0
O O49 1 0.000 0.735 0.000 1.0
O O50 1 0.500 0.257 0.000 1.0
O O51 1 0.500 0.743 0.000 1.0
O O52 1 0.000 0.252 0.500 1.0
O O53 1 0.000 0.748 0.500 1.0
O O54 1 0.500 0.251 0.500 1.0
O O55 1 0.500 0.749 0.500 1.0
O O56 1 0.265 0.000 0.000 1.0
O O57 1 0.257 0.500 0.000 1.0
O O58 1 0.735 0.000 0.000 1.0
O O59 1 0.743 0.500 0.000 1.0
O O60 1 0.252 0.000 0.500 1.0
O O61 1 0.251 0.500 0.500 1.0
O O62 1 0.748 0.000 0.500 1.0
O O63 1 0.749 0.500 0.500 1.0
[/CIF]
| true |
RbTb(MoO4)2 | 5.826291 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.430
_cell_length_b 7.430
_cell_length_c 7.708
_cell_angle_alpha 62.035
_cell_angle_beta 62.035
_cell_angle_gamma 88.458
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTb(MoO4)2
_chemical_formula_sum 'Rb2 Tb2 Mo4 O16'
_cell_volume 321.642
_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
Rb Rb0 1 0.194 0.806 0.750 1.0
Rb Rb1 1 0.806 0.194 0.250 1.0
Tb Tb2 1 0.770 0.230 0.750 1.0
Tb Tb3 1 0.230 0.770 0.250 1.0
Mo Mo4 1 0.693 0.696 0.762 1.0
Mo Mo5 1 0.307 0.304 0.238 1.0
Mo Mo6 1 0.304 0.307 0.738 1.0
Mo Mo7 1 0.696 0.693 0.262 1.0
O O8 1 0.611 0.766 0.567 1.0
O O9 1 0.389 0.234 0.433 1.0
O O10 1 0.234 0.389 0.933 1.0
O O11 1 0.766 0.611 0.067 1.0
O O12 1 0.387 0.073 0.872 1.0
O O13 1 0.613 0.927 0.128 1.0
O O14 1 0.927 0.613 0.628 1.0
O O15 1 0.073 0.387 0.372 1.0
O O16 1 0.582 0.367 0.971 1.0
O O17 1 0.418 0.633 0.029 1.0
O O18 1 0.633 0.418 0.529 1.0
O O19 1 0.367 0.582 0.471 1.0
O O20 1 0.795 0.947 0.697 1.0
O O21 1 0.205 0.053 0.303 1.0
O O22 1 0.053 0.205 0.803 1.0
O O23 1 0.947 0.795 0.197 1.0
[/CIF]
| false |
K9Gd3Si12(O16F)2 | 3.209348 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.887
_cell_length_b 11.387
_cell_length_c 11.462
_cell_angle_alpha 87.502
_cell_angle_beta 89.612
_cell_angle_gamma 80.265
_symmetry_Int_Tables_number 1
_chemical_formula_structural K9Gd3Si12(O16F)2
_chemical_formula_sum 'K9 Gd3 Si12 O32 F2'
_cell_volume 885.096
_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 0.771 0.114 0.519 1.0
K K1 1 0.229 0.886 0.481 1.0
K K2 1 0.670 0.306 0.279 1.0
K K3 1 0.330 0.694 0.721 1.0
K K4 1 0.332 0.653 0.286 1.0
K K5 1 0.668 0.347 0.714 1.0
K K6 1 0.000 0.500 0.500 1.0
K K7 1 0.514 0.831 0.012 1.0
K K8 1 0.486 0.169 0.988 1.0
Gd Gd9 1 0.014 0.014 0.164 1.0
Gd Gd10 1 0.986 0.986 0.836 1.0
Gd Gd11 1 0.500 0.500 0.000 1.0
Si Si12 1 0.215 0.165 0.383 1.0
Si Si13 1 0.785 0.835 0.617 1.0
Si Si14 1 0.188 0.196 0.661 1.0
Si Si15 1 0.812 0.804 0.339 1.0
Si Si16 1 0.517 0.016 0.242 1.0
Si Si17 1 0.483 0.984 0.758 1.0
Si Si18 1 0.157 0.411 0.803 1.0
Si Si19 1 0.843 0.589 0.197 1.0
Si Si20 1 0.054 0.732 0.011 1.0
Si Si21 1 0.946 0.268 0.989 1.0
Si Si22 1 0.163 0.362 0.190 1.0
Si Si23 1 0.837 0.638 0.810 1.0
O O24 1 0.356 0.371 0.117 1.0
O O25 1 0.644 0.629 0.883 1.0
O O26 1 0.657 0.531 0.170 1.0
O O27 1 0.343 0.469 0.830 1.0
O O28 1 0.204 0.185 0.521 1.0
O O29 1 0.796 0.815 0.479 1.0
O O30 1 0.689 0.080 0.189 1.0
O O31 1 0.311 0.920 0.811 1.0
O O32 1 0.398 0.125 0.716 1.0
O O33 1 0.602 0.875 0.284 1.0
O O34 1 0.434 0.083 0.363 1.0
O O35 1 0.566 0.917 0.637 1.0
O O36 1 0.268 0.662 0.043 1.0
O O37 1 0.732 0.338 0.957 1.0
O O38 1 0.009 0.289 0.125 1.0
O O39 1 0.991 0.711 0.875 1.0
O O40 1 0.031 0.875 0.017 1.0
O O41 1 0.969 0.125 0.983 1.0
O O42 1 0.042 0.102 0.342 1.0
O O43 1 0.958 0.898 0.658 1.0
O O44 1 0.217 0.296 0.318 1.0
O O45 1 0.783 0.704 0.682 1.0
O O46 1 0.190 0.338 0.682 1.0
O O47 1 0.810 0.662 0.318 1.0
O O48 1 0.998 0.151 0.714 1.0
O O49 1 0.002 0.849 0.286 1.0
O O50 1 0.044 0.493 0.224 1.0
O O51 1 0.956 0.507 0.776 1.0
O O52 1 0.116 0.315 0.907 1.0
O O53 1 0.884 0.685 0.093 1.0
O O54 1 0.341 0.014 0.152 1.0
O O55 1 0.659 0.986 0.848 1.0
F F56 1 0.248 0.658 0.504 1.0
F F57 1 0.752 0.342 0.496 1.0
[/CIF]
| true |
MoN | 9.111674 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.849
_cell_length_b 2.849
_cell_length_c 11.398
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo4 N4'
_cell_volume 80.148
_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
Mo Mo0 1 0.000 1.000 0.750 1.0
Mo Mo1 1 1.000 0.000 0.250 1.0
Mo Mo2 1 0.000 0.000 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
N N4 1 0.667 0.333 0.630 1.0
N N5 1 0.333 0.667 0.370 1.0
N N6 1 0.333 0.667 0.130 1.0
N N7 1 0.667 0.333 0.870 1.0
[/CIF]
| false |
Zn3Te2P2(PbO7)2 | 5.730505 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.067
_cell_length_b 5.352
_cell_length_c 15.461
_cell_angle_alpha 89.940
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Te2P2(PbO7)2
_chemical_formula_sum 'Zn6 Te4 P4 Pb4 O28'
_cell_volume 667.499
_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
Zn Zn0 1 0.610 0.009 0.385 1.0
Zn Zn1 1 0.110 0.991 0.115 1.0
Zn Zn2 1 0.390 0.991 0.615 1.0
Zn Zn3 1 0.890 0.009 0.885 1.0
Zn Zn4 1 0.500 0.000 0.000 1.0
Zn Zn5 1 0.000 0.000 0.500 1.0
Te Te6 1 0.722 0.484 0.512 1.0
Te Te7 1 0.222 0.516 0.988 1.0
Te Te8 1 0.278 0.516 0.488 1.0
Te Te9 1 0.778 0.484 0.012 1.0
P P10 1 0.738 0.036 0.192 1.0
P P11 1 0.238 0.964 0.308 1.0
P P12 1 0.262 0.964 0.808 1.0
P P13 1 0.762 0.036 0.692 1.0
Pb Pb14 1 0.940 0.497 0.302 1.0
Pb Pb15 1 0.440 0.503 0.198 1.0
Pb Pb16 1 0.060 0.503 0.698 1.0
Pb Pb17 1 0.560 0.497 0.802 1.0
O O18 1 0.697 0.185 0.278 1.0
O O19 1 0.197 0.815 0.222 1.0
O O20 1 0.303 0.815 0.722 1.0
O O21 1 0.803 0.185 0.778 1.0
O O22 1 0.748 0.752 0.211 1.0
O O23 1 0.248 0.248 0.289 1.0
O O24 1 0.252 0.248 0.789 1.0
O O25 1 0.752 0.752 0.711 1.0
O O26 1 0.599 0.095 0.126 1.0
O O27 1 0.099 0.905 0.374 1.0
O O28 1 0.401 0.905 0.874 1.0
O O29 1 0.901 0.095 0.626 1.0
O O30 1 0.406 0.851 0.340 1.0
O O31 1 0.906 0.149 0.160 1.0
O O32 1 0.594 0.149 0.660 1.0
O O33 1 0.094 0.851 0.840 1.0
O O34 1 0.890 0.292 0.450 1.0
O O35 1 0.390 0.708 0.050 1.0
O O36 1 0.110 0.708 0.550 1.0
O O37 1 0.610 0.292 0.950 1.0
O O38 1 0.547 0.294 0.460 1.0
O O39 1 0.047 0.706 0.040 1.0
O O40 1 0.453 0.706 0.540 1.0
O O41 1 0.953 0.294 0.960 1.0
O O42 1 0.760 0.748 0.429 1.0
O O43 1 0.260 0.252 0.071 1.0
O O44 1 0.240 0.252 0.571 1.0
O O45 1 0.740 0.748 0.929 1.0
[/CIF]
| false |
Yb2Te5O13 | 6.589486 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.004
_cell_length_b 8.797
_cell_length_c 10.057
_cell_angle_alpha 85.364
_cell_angle_beta 86.226
_cell_angle_gamma 76.888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Te5O13
_chemical_formula_sum 'Yb4 Te10 O26'
_cell_volume 600.800
_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
Yb Yb0 1 0.985 0.239 0.250 1.0
Yb Yb1 1 0.438 0.444 0.173 1.0
Yb Yb2 1 0.562 0.556 0.827 1.0
Yb Yb3 1 0.015 0.761 0.750 1.0
Te Te4 1 0.305 0.349 0.518 1.0
Te Te5 1 0.727 0.152 0.996 1.0
Te Te6 1 0.916 0.179 0.633 1.0
Te Te7 1 0.084 0.821 0.367 1.0
Te Te8 1 0.471 0.934 0.721 1.0
Te Te9 1 0.273 0.848 0.004 1.0
Te Te10 1 0.529 0.066 0.279 1.0
Te Te11 1 0.863 0.626 0.098 1.0
Te Te12 1 0.695 0.651 0.482 1.0
Te Te13 1 0.137 0.374 0.902 1.0
O O14 1 0.764 0.478 0.208 1.0
O O15 1 0.077 0.278 0.470 1.0
O O16 1 0.691 0.794 0.782 1.0
O O17 1 0.315 0.498 0.380 1.0
O O18 1 0.122 0.494 0.090 1.0
O O19 1 0.878 0.506 0.910 1.0
O O20 1 0.642 0.982 0.082 1.0
O O21 1 0.454 0.662 0.034 1.0
O O22 1 0.239 0.897 0.184 1.0
O O23 1 0.027 0.828 0.970 1.0
O O24 1 0.497 0.819 0.548 1.0
O O25 1 0.060 0.279 0.736 1.0
O O26 1 0.309 0.206 0.218 1.0
O O27 1 0.685 0.502 0.620 1.0
O O28 1 0.546 0.338 0.966 1.0
O O29 1 0.324 0.788 0.799 1.0
O O30 1 0.916 0.014 0.362 1.0
O O31 1 0.973 0.172 0.030 1.0
O O32 1 0.923 0.722 0.530 1.0
O O33 1 0.358 0.018 0.918 1.0
O O34 1 0.761 0.103 0.816 1.0
O O35 1 0.236 0.522 0.792 1.0
O O36 1 0.503 0.181 0.452 1.0
O O37 1 0.940 0.721 0.264 1.0
O O38 1 0.084 0.986 0.638 1.0
O O39 1 0.676 0.212 0.201 1.0
[/CIF]
| false |
ErPt | 14.184873 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.489
_cell_length_b 6.894
_cell_length_c 5.483
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPt
_chemical_formula_sum 'Er4 Pt4'
_cell_volume 169.669
_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
Er Er0 1 0.750 0.818 0.359 1.0
Er Er1 1 0.250 0.182 0.641 1.0
Er Er2 1 0.250 0.682 0.859 1.0
Er Er3 1 0.750 0.318 0.141 1.0
Pt Pt4 1 0.750 0.956 0.844 1.0
Pt Pt5 1 0.250 0.044 0.156 1.0
Pt Pt6 1 0.250 0.544 0.344 1.0
Pt Pt7 1 0.750 0.456 0.656 1.0
[/CIF]
| false |
CaMn2O4 | 3.927309 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.918
_cell_length_b 6.646
_cell_length_c 5.918
_cell_angle_alpha 116.409
_cell_angle_beta 90.060
_cell_angle_gamma 116.408
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2O4
_chemical_formula_sum 'Ca2 Mn4 O8'
_cell_volume 180.925
_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 0.625 0.750 0.375 1.0
Ca Ca1 1 0.375 0.250 0.625 1.0
Mn Mn2 1 1.000 0.500 0.500 1.0
Mn Mn3 1 0.000 0.000 0.000 1.0
Mn Mn4 1 1.000 0.500 0.000 1.0
Mn Mn5 1 0.500 1.000 1.000 1.0
O O6 1 0.799 0.530 0.765 1.0
O O7 1 0.235 0.970 0.769 1.0
O O8 1 0.235 0.970 0.201 1.0
O O9 1 0.201 0.470 0.235 1.0
O O10 1 0.769 0.470 0.235 1.0
O O11 1 0.765 0.030 0.231 1.0
O O12 1 0.231 0.530 0.765 1.0
O O13 1 0.765 0.030 0.799 1.0
[/CIF]
| false |
DyThTc2 | 11.655022 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.919
_cell_length_b 4.919
_cell_length_c 4.919
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyThTc2
_chemical_formula_sum 'Dy1 Th1 Tc2'
_cell_volume 84.136
_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
Dy Dy0 1 0.500 0.500 0.500 1.0
Th Th1 1 0.000 0.000 0.000 1.0
Tc Tc2 1 0.250 0.250 0.250 1.0
Tc Tc3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
SrTi11O20 | 4.446541 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.140
_cell_length_b 7.663
_cell_length_c 13.146
_cell_angle_alpha 90.346
_cell_angle_beta 92.897
_cell_angle_gamma 103.749
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTi11O20
_chemical_formula_sum 'Sr2 Ti22 O40'
_cell_volume 697.704
_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 0.460 0.812 0.760 1.0
Sr Sr1 1 0.540 0.188 0.240 1.0
Ti Ti2 1 0.034 0.427 0.708 1.0
Ti Ti3 1 0.697 0.800 0.419 1.0
Ti Ti4 1 0.684 0.922 0.998 1.0
Ti Ti5 1 0.355 0.635 0.287 1.0
Ti Ti6 1 0.681 0.064 0.562 1.0
Ti Ti7 1 0.319 0.936 0.438 1.0
Ti Ti8 1 0.993 0.704 0.873 1.0
Ti Ti9 1 0.981 0.792 0.633 1.0
Ti Ti10 1 0.323 0.580 0.513 1.0
Ti Ti11 1 0.303 0.200 0.581 1.0
Ti Ti12 1 0.335 0.432 0.930 1.0
Ti Ti13 1 0.008 0.928 0.204 1.0
Ti Ti14 1 0.316 0.713 0.084 1.0
Ti Ti15 1 0.665 0.568 0.070 1.0
Ti Ti16 1 0.966 0.573 0.292 1.0
Ti Ti17 1 0.316 0.078 0.002 1.0
Ti Ti18 1 0.677 0.420 0.487 1.0
Ti Ti19 1 0.992 0.072 0.796 1.0
Ti Ti20 1 0.684 0.287 0.916 1.0
Ti Ti21 1 0.007 0.296 0.127 1.0
Ti Ti22 1 0.645 0.365 0.713 1.0
Ti Ti23 1 0.019 0.208 0.367 1.0
O O24 1 0.504 0.317 0.033 1.0
O O25 1 0.849 0.597 0.733 1.0
O O26 1 0.878 0.119 0.233 1.0
O O27 1 0.841 0.263 0.799 1.0
O O28 1 0.501 0.821 0.534 1.0
O O29 1 0.832 0.818 0.096 1.0
O O30 1 0.516 0.047 0.904 1.0
O O31 1 0.496 0.595 0.175 1.0
O O32 1 0.850 0.768 0.305 1.0
O O33 1 0.490 0.455 0.602 1.0
O O34 1 0.175 0.671 0.405 1.0
O O35 1 0.169 0.825 0.977 1.0
O O36 1 0.151 0.403 0.267 1.0
O O37 1 0.825 0.534 0.953 1.0
O O38 1 0.840 0.050 0.447 1.0
O O39 1 0.831 0.175 0.023 1.0
O O40 1 0.175 0.466 0.047 1.0
O O41 1 0.499 0.179 0.466 1.0
O O42 1 0.504 0.405 0.825 1.0
O O43 1 0.496 0.683 0.967 1.0
O O44 1 0.159 0.737 0.201 1.0
O O45 1 0.150 0.232 0.695 1.0
O O46 1 0.832 0.450 0.167 1.0
O O47 1 0.178 0.046 0.332 1.0
O O48 1 0.173 0.620 0.626 1.0
O O49 1 0.160 0.950 0.553 1.0
O O50 1 0.510 0.545 0.398 1.0
O O51 1 0.827 0.380 0.374 1.0
O O52 1 0.822 0.954 0.668 1.0
O O53 1 0.822 0.670 0.521 1.0
O O54 1 0.176 0.118 0.123 1.0
O O55 1 0.168 0.182 0.904 1.0
O O56 1 0.484 0.953 0.096 1.0
O O57 1 0.122 0.881 0.767 1.0
O O58 1 0.825 0.329 0.595 1.0
O O59 1 0.494 0.877 0.333 1.0
O O60 1 0.178 0.330 0.479 1.0
O O61 1 0.824 0.882 0.877 1.0
O O62 1 0.506 0.123 0.667 1.0
O O63 1 0.168 0.550 0.833 1.0
[/CIF]
| true |
Sr(BO2)2 | 4.404718 | Pa-3 | 205 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.220
_cell_length_b 9.220
_cell_length_c 9.220
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(BO2)2
_chemical_formula_sum 'Sr12 B24 O48'
_cell_volume 783.717
_cell_formula_units_Z 12
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 0.370 0.130 0.870 1.0
Sr Sr1 1 0.130 0.870 0.370 1.0
Sr Sr2 1 0.870 0.370 0.130 1.0
Sr Sr3 1 0.630 0.630 0.630 1.0
Sr Sr4 1 0.630 0.870 0.130 1.0
Sr Sr5 1 0.870 0.130 0.630 1.0
Sr Sr6 1 0.130 0.630 0.870 1.0
Sr Sr7 1 0.370 0.370 0.370 1.0
Sr Sr8 1 0.000 0.500 0.500 1.0
Sr Sr9 1 0.500 0.500 0.000 1.0
Sr Sr10 1 0.500 0.000 0.500 1.0
Sr Sr11 1 0.000 0.000 0.000 1.0
B B12 1 0.812 0.838 0.387 1.0
B B13 1 0.613 0.188 0.162 1.0
B B14 1 0.113 0.312 0.838 1.0
B B15 1 0.387 0.688 0.338 1.0
B B16 1 0.312 0.838 0.113 1.0
B B17 1 0.338 0.387 0.688 1.0
B B18 1 0.838 0.113 0.312 1.0
B B19 1 0.188 0.162 0.613 1.0
B B20 1 0.162 0.613 0.188 1.0
B B21 1 0.688 0.338 0.387 1.0
B B22 1 0.812 0.662 0.887 1.0
B B23 1 0.662 0.887 0.812 1.0
B B24 1 0.113 0.188 0.338 1.0
B B25 1 0.338 0.113 0.188 1.0
B B26 1 0.188 0.338 0.113 1.0
B B27 1 0.312 0.662 0.613 1.0
B B28 1 0.838 0.387 0.812 1.0
B B29 1 0.887 0.812 0.662 1.0
B B30 1 0.162 0.887 0.688 1.0
B B31 1 0.662 0.613 0.312 1.0
B B32 1 0.688 0.162 0.887 1.0
B B33 1 0.613 0.312 0.662 1.0
B B34 1 0.887 0.688 0.162 1.0
B B35 1 0.387 0.812 0.838 1.0
O O36 1 0.593 0.281 0.504 1.0
O O37 1 0.907 0.719 0.004 1.0
O O38 1 0.004 0.907 0.719 1.0
O O39 1 0.719 0.004 0.907 1.0
O O40 1 0.781 0.996 0.407 1.0
O O41 1 0.504 0.593 0.281 1.0
O O42 1 0.281 0.504 0.593 1.0
O O43 1 0.496 0.093 0.219 1.0
O O44 1 0.996 0.407 0.781 1.0
O O45 1 0.219 0.496 0.093 1.0
O O46 1 0.407 0.781 0.996 1.0
O O47 1 0.093 0.219 0.496 1.0
O O48 1 0.324 0.257 0.115 1.0
O O49 1 0.115 0.324 0.257 1.0
O O50 1 0.257 0.115 0.324 1.0
O O51 1 0.243 0.885 0.824 1.0
O O52 1 0.615 0.176 0.743 1.0
O O53 1 0.743 0.615 0.176 1.0
O O54 1 0.385 0.676 0.757 1.0
O O55 1 0.885 0.824 0.243 1.0
O O56 1 0.757 0.385 0.676 1.0
O O57 1 0.824 0.243 0.885 1.0
O O58 1 0.676 0.757 0.385 1.0
O O59 1 0.176 0.743 0.615 1.0
O O60 1 0.676 0.743 0.885 1.0
O O61 1 0.885 0.676 0.743 1.0
O O62 1 0.743 0.885 0.676 1.0
O O63 1 0.757 0.115 0.176 1.0
O O64 1 0.385 0.824 0.257 1.0
O O65 1 0.257 0.385 0.824 1.0
O O66 1 0.615 0.324 0.243 1.0
O O67 1 0.115 0.176 0.757 1.0
O O68 1 0.243 0.615 0.324 1.0
O O69 1 0.176 0.757 0.115 1.0
O O70 1 0.324 0.243 0.615 1.0
O O71 1 0.824 0.257 0.385 1.0
O O72 1 0.093 0.281 0.996 1.0
O O73 1 0.996 0.093 0.281 1.0
O O74 1 0.281 0.996 0.093 1.0
O O75 1 0.407 0.719 0.496 1.0
O O76 1 0.496 0.407 0.719 1.0
O O77 1 0.719 0.496 0.407 1.0
O O78 1 0.504 0.907 0.781 1.0
O O79 1 0.004 0.593 0.219 1.0
O O80 1 0.781 0.504 0.907 1.0
O O81 1 0.593 0.219 0.004 1.0
O O82 1 0.907 0.781 0.504 1.0
O O83 1 0.219 0.004 0.593 1.0
[/CIF]
| true |
Ba2MgMoO6 | 5.887182 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.807
_cell_length_b 5.807
_cell_length_c 5.807
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgMoO6
_chemical_formula_sum 'Ba2 Mg1 Mo1 O6'
_cell_volume 138.462
_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 0.250 0.250 0.250 1.0
Ba Ba1 1 0.750 0.750 0.750 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
O O4 1 0.761 0.239 0.239 1.0
O O5 1 0.239 0.761 0.761 1.0
O O6 1 0.239 0.761 0.239 1.0
O O7 1 0.761 0.239 0.761 1.0
O O8 1 0.239 0.239 0.761 1.0
O O9 1 0.761 0.761 0.239 1.0
[/CIF]
| false |
SCl | 1.926612 | Fdd2 | 43 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.832
_cell_length_b 9.136
_cell_length_c 11.199
_cell_angle_alpha 86.729
_cell_angle_beta 77.540
_cell_angle_gamma 74.664
_symmetry_Int_Tables_number 1
_chemical_formula_structural SCl
_chemical_formula_sum 'S8 Cl8'
_cell_volume 465.548
_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
S S0 1 0.395 0.354 0.866 1.0
S S1 1 0.615 0.646 0.134 1.0
S S2 1 0.499 0.146 0.366 1.0
S S3 1 0.011 0.854 0.634 1.0
S S4 1 0.539 0.528 0.813 1.0
S S5 1 0.881 0.472 0.187 1.0
S S6 1 0.818 0.972 0.313 1.0
S S7 1 0.103 0.028 0.687 1.0
Cl Cl8 1 0.625 0.235 0.995 1.0
Cl Cl9 1 0.855 0.765 0.005 1.0
Cl Cl10 1 0.610 0.265 0.495 1.0
Cl Cl11 1 0.370 0.735 0.505 1.0
Cl Cl12 1 0.910 0.463 0.672 1.0
Cl Cl13 1 0.045 0.537 0.328 1.0
Cl Cl14 1 0.123 0.037 0.172 1.0
Cl Cl15 1 0.332 0.963 0.828 1.0
[/CIF]
| false |
MgVSbO4 | 4.418158 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.154
_cell_length_b 5.656
_cell_length_c 5.656
_cell_angle_alpha 76.459
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVSbO4
_chemical_formula_sum 'Mg1 V1 Sb1 O4'
_cell_volume 98.097
_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 0.500 0.194 0.194 1.0
V V1 1 0.000 0.926 0.926 1.0
Sb Sb2 1 0.500 0.532 0.532 1.0
O O3 1 0.500 0.179 0.832 1.0
O O4 1 0.500 0.832 0.179 1.0
O O5 1 0.000 0.320 0.320 1.0
O O6 1 0.000 0.711 0.711 1.0
[/CIF]
| false |
MgMn3FeO8 | 4.126427 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.859
_cell_length_b 5.985
_cell_length_c 5.985
_cell_angle_alpha 58.803
_cell_angle_beta 61.448
_cell_angle_gamma 61.448
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn3FeO8
_chemical_formula_sum 'Mg1 Mn3 Fe1 O8'
_cell_volume 150.085
_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 0.500 0.000 0.000 1.0
Mn Mn1 1 0.500 0.500 0.000 1.0
Mn Mn2 1 0.500 0.000 0.500 1.0
Mn Mn3 1 0.000 0.500 0.500 1.0
Fe Fe4 1 0.500 0.500 0.500 1.0
O O5 1 0.298 0.237 0.237 1.0
O O6 1 0.701 0.266 0.266 1.0
O O7 1 0.273 0.706 0.242 1.0
O O8 1 0.273 0.242 0.706 1.0
O O9 1 0.727 0.758 0.294 1.0
O O10 1 0.727 0.294 0.758 1.0
O O11 1 0.299 0.734 0.734 1.0
O O12 1 0.702 0.763 0.763 1.0
[/CIF]
| false |
Co4CuNiS8 | 4.920823 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.644
_cell_length_b 6.644
_cell_length_c 6.644
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4CuNiS8
_chemical_formula_sum 'Co4 Cu1 Ni1 S8'
_cell_volume 207.361
_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
Co Co0 1 0.626 0.125 0.125 1.0
Co Co1 1 0.125 0.626 0.125 1.0
Co Co2 1 0.125 0.125 0.626 1.0
Co Co3 1 0.125 0.125 0.125 1.0
Cu Cu4 1 0.750 0.750 0.750 1.0
Ni Ni5 1 0.500 0.500 0.500 1.0
S S6 1 0.337 0.888 0.888 1.0
S S7 1 0.888 0.337 0.888 1.0
S S8 1 0.888 0.888 0.337 1.0
S S9 1 0.888 0.888 0.888 1.0
S S10 1 0.904 0.365 0.365 1.0
S S11 1 0.365 0.904 0.365 1.0
S S12 1 0.365 0.365 0.904 1.0
S S13 1 0.365 0.365 0.365 1.0
[/CIF]
| false |
LaMgTl2 | 8.427831 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.422
_cell_length_b 5.422
_cell_length_c 5.422
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgTl2
_chemical_formula_sum 'La1 Mg1 Tl2'
_cell_volume 112.697
_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
La La0 1 0.500 0.500 0.500 1.0
Mg Mg1 1 0.000 0.000 0.000 1.0
Tl Tl2 1 0.250 0.250 0.250 1.0
Tl Tl3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
Ti2CdO6 | 4.315733 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.092
_cell_length_b 5.957
_cell_length_c 6.476
_cell_angle_alpha 84.793
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CdO6
_chemical_formula_sum 'Ti4 Cd2 O12'
_cell_volume 234.045
_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
Ti Ti0 1 0.353 0.998 0.661 1.0
Ti Ti1 1 0.278 0.459 0.971 1.0
Ti Ti2 1 0.778 0.541 0.029 1.0
Ti Ti3 1 0.853 0.002 0.339 1.0
Cd Cd4 1 0.848 0.088 0.834 1.0
Cd Cd5 1 0.348 0.912 0.166 1.0
O O6 1 0.501 0.519 0.223 1.0
O O7 1 0.090 0.650 0.110 1.0
O O8 1 0.868 0.683 0.755 1.0
O O9 1 0.389 0.739 0.807 1.0
O O10 1 0.643 0.042 0.543 1.0
O O11 1 0.215 0.146 0.871 1.0
O O12 1 0.715 0.854 0.129 1.0
O O13 1 0.143 0.958 0.457 1.0
O O14 1 0.889 0.261 0.193 1.0
O O15 1 0.368 0.317 0.245 1.0
O O16 1 0.590 0.350 0.890 1.0
O O17 1 0.001 0.481 0.777 1.0
[/CIF]
| false |
Li2CdSnS4 | 3.313296 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.576
_cell_length_b 7.044
_cell_length_c 8.077
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdSnS4
_chemical_formula_sum 'Li4 Cd2 Sn2 S8'
_cell_volume 374.140
_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 0.195 0.332 0.747 1.0
Li Li1 1 0.195 0.332 0.253 1.0
Li Li2 1 0.695 0.668 0.753 1.0
Li Li3 1 0.695 0.668 0.247 1.0
Cd Cd4 1 0.195 0.843 0.000 1.0
Cd Cd5 1 0.695 0.157 0.500 1.0
Sn Sn6 1 0.692 0.171 0.000 1.0
Sn Sn7 1 0.192 0.829 0.500 1.0
S S8 1 0.323 0.187 0.000 1.0
S S9 1 0.823 0.813 0.500 1.0
S S10 1 0.802 0.842 0.000 1.0
S S11 1 0.302 0.158 0.500 1.0
S S12 1 0.821 0.338 0.759 1.0
S S13 1 0.821 0.338 0.241 1.0
S S14 1 0.321 0.662 0.741 1.0
S S15 1 0.321 0.662 0.259 1.0
[/CIF]
| false |