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 |
|---|---|---|---|---|---|
V2Bi4O11 | 7.710692 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.115
_cell_length_b 8.115
_cell_length_c 11.108
_cell_angle_alpha 89.915
_cell_angle_beta 89.915
_cell_angle_gamma 40.988
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Bi4O11
_chemical_formula_sum 'V4 Bi8 O22'
_cell_volume 479.725
_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 0.991 0.009 0.000 1.0
V V1 1 0.446 0.566 0.753 1.0
V V2 1 0.998 0.002 0.500 1.0
V V3 1 0.434 0.554 0.247 1.0
Bi Bi4 1 0.669 0.660 0.009 1.0
Bi Bi5 1 0.096 0.224 0.748 1.0
Bi Bi6 1 0.758 0.882 0.750 1.0
Bi Bi7 1 0.333 0.337 0.508 1.0
Bi Bi8 1 0.663 0.667 0.492 1.0
Bi Bi9 1 0.118 0.242 0.250 1.0
Bi Bi10 1 0.776 0.904 0.252 1.0
Bi Bi11 1 0.340 0.331 0.991 1.0
O O12 1 0.775 0.017 0.956 1.0
O O13 1 0.938 0.544 0.871 1.0
O O14 1 0.192 0.858 0.873 1.0
O O15 1 0.660 0.430 0.870 1.0
O O16 1 0.439 0.033 0.872 1.0
O O17 1 0.379 0.410 0.749 1.0
O O18 1 0.943 0.543 0.625 1.0
O O19 1 0.664 0.442 0.641 1.0
O O20 1 0.195 0.856 0.628 1.0
O O21 1 0.440 0.032 0.628 1.0
O O22 1 0.971 0.230 0.456 1.0
O O23 1 0.770 0.029 0.544 1.0
O O24 1 0.968 0.560 0.372 1.0
O O25 1 0.144 0.805 0.372 1.0
O O26 1 0.558 0.336 0.359 1.0
O O27 1 0.457 0.057 0.375 1.0
O O28 1 0.590 0.621 0.251 1.0
O O29 1 0.967 0.561 0.128 1.0
O O30 1 0.570 0.340 0.130 1.0
O O31 1 0.142 0.808 0.127 1.0
O O32 1 0.456 0.062 0.129 1.0
O O33 1 0.983 0.225 0.044 1.0
[/CIF]
| false |
LiCoP2O7 | 2.985822 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.095
_cell_length_b 8.531
_cell_length_c 12.529
_cell_angle_alpha 78.405
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoP2O7
_chemical_formula_sum 'Li4 Co4 P8 O28'
_cell_volume 533.490
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.513 0.376 0.688 1.0
Li Li1 1 0.029 0.413 0.084 1.0
Li Li2 1 0.487 0.876 0.188 1.0
Li Li3 1 0.971 0.913 0.584 1.0
Co Co4 1 0.987 0.751 0.020 1.0
Co Co5 1 0.013 0.251 0.520 1.0
Co Co6 1 0.488 0.765 0.468 1.0
Co Co7 1 0.512 0.265 0.968 1.0
P P8 1 0.487 0.033 0.639 1.0
P P9 1 1.000 0.969 0.356 1.0
P P10 1 0.515 0.425 0.384 1.0
P P11 1 0.513 0.533 0.139 1.0
P P12 1 0.485 0.925 0.884 1.0
P P13 1 0.000 0.469 0.856 1.0
P P14 1 0.001 0.073 0.117 1.0
P P15 1 0.999 0.573 0.617 1.0
O O16 1 0.791 0.837 0.367 1.0
O O17 1 0.422 0.418 0.066 1.0
O O18 1 0.296 0.080 0.095 1.0
O O19 1 0.855 0.221 0.055 1.0
O O20 1 0.661 0.790 0.941 1.0
O O21 1 0.196 0.891 0.915 1.0
O O22 1 0.035 0.566 0.944 1.0
O O23 1 0.209 0.337 0.867 1.0
O O24 1 0.719 0.406 0.847 1.0
O O25 1 0.571 0.092 0.895 1.0
O O26 1 0.522 0.918 0.758 1.0
O O27 1 0.050 0.594 0.742 1.0
O O28 1 0.578 0.918 0.566 1.0
O O29 1 0.704 0.580 0.595 1.0
O O30 1 0.126 0.411 0.612 1.0
O O31 1 0.334 0.680 0.129 1.0
O O32 1 0.666 0.180 0.629 1.0
O O33 1 0.193 0.073 0.632 1.0
O O34 1 0.145 0.721 0.555 1.0
O O35 1 0.281 0.906 0.347 1.0
O O36 1 0.339 0.290 0.441 1.0
O O37 1 0.429 0.592 0.395 1.0
O O38 1 0.804 0.391 0.415 1.0
O O39 1 0.965 0.066 0.444 1.0
O O40 1 0.478 0.418 0.258 1.0
O O41 1 0.950 0.094 0.242 1.0
O O42 1 0.874 0.911 0.112 1.0
O O43 1 0.807 0.573 0.132 1.0
[/CIF]
| false |
SnF3 | 4.010663 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.192
_cell_length_b 7.503
_cell_length_c 9.292
_cell_angle_alpha 89.242
_cell_angle_beta 86.644
_cell_angle_gamma 85.793
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnF3
_chemical_formula_sum 'Sn4 F12'
_cell_volume 290.990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.774 0.741 0.834 1.0
Sn Sn1 1 0.226 0.259 0.166 1.0
Sn Sn2 1 0.039 0.723 0.306 1.0
Sn Sn3 1 0.961 0.277 0.694 1.0
F F4 1 0.135 0.352 0.363 1.0
F F5 1 0.865 0.648 0.637 1.0
F F6 1 0.767 0.802 0.038 1.0
F F7 1 0.233 0.198 0.962 1.0
F F8 1 0.278 0.751 0.831 1.0
F F9 1 0.722 0.249 0.169 1.0
F F10 1 0.263 0.007 0.233 1.0
F F11 1 0.737 0.993 0.767 1.0
F F12 1 0.515 0.301 0.603 1.0
F F13 1 0.485 0.699 0.397 1.0
F F14 1 0.238 0.521 0.118 1.0
F F15 1 0.762 0.479 0.882 1.0
[/CIF]
| false |
Rb2InBiF6 | 4.359994 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.896
_cell_length_b 6.896
_cell_length_c 6.896
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InBiF6
_chemical_formula_sum 'Rb2 In1 Bi1 F6'
_cell_volume 231.838
_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
In In2 1 0.500 0.500 0.500 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
F F4 1 0.766 0.234 0.234 1.0
F F5 1 0.234 0.234 0.766 1.0
F F6 1 0.234 0.766 0.766 1.0
F F7 1 0.234 0.766 0.234 1.0
F F8 1 0.766 0.234 0.766 1.0
F F9 1 0.766 0.766 0.234 1.0
[/CIF]
| false |
Ce2Co3Si5 | 6.471601 | Ibam | 72 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.941
_cell_length_b 7.941
_cell_length_c 7.941
_cell_angle_alpha 138.482
_cell_angle_beta 105.133
_cell_angle_gamma 89.439
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co3Si5
_chemical_formula_sum 'Ce4 Co6 Si10'
_cell_volume 306.602
_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
Ce Ce0 1 0.867 0.632 0.235 1.0
Ce Ce1 1 0.133 0.368 0.765 1.0
Ce Ce2 1 0.397 0.132 0.265 1.0
Ce Ce3 1 0.603 0.868 0.735 1.0
Co Co4 1 0.000 0.750 0.750 1.0
Co Co5 1 0.000 0.250 0.250 1.0
Co Co6 1 0.247 0.863 0.384 1.0
Co Co7 1 0.753 0.137 0.616 1.0
Co Co8 1 0.480 0.363 0.116 1.0
Co Co9 1 0.520 0.637 0.884 1.0
Si Si10 1 0.500 0.750 0.250 1.0
Si Si11 1 0.500 0.250 0.750 1.0
Si Si12 1 0.234 0.984 0.750 1.0
Si Si13 1 0.766 0.516 0.750 1.0
Si Si14 1 0.766 0.016 0.250 1.0
Si Si15 1 0.234 0.484 0.250 1.0
Si Si16 1 0.045 0.896 0.149 1.0
Si Si17 1 0.955 0.104 0.851 1.0
Si Si18 1 0.747 0.396 0.351 1.0
Si Si19 1 0.253 0.604 0.649 1.0
[/CIF]
| false |
Yb2EuSe4 | 6.885332 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.231
_cell_length_b 12.140
_cell_length_c 15.288
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2EuSe4
_chemical_formula_sum 'Yb8 Eu4 Se16'
_cell_volume 785.139
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.250 0.913 0.597 1.0
Yb Yb1 1 0.250 0.933 0.108 1.0
Yb Yb2 1 0.750 0.567 0.608 1.0
Yb Yb3 1 0.750 0.067 0.892 1.0
Yb Yb4 1 0.750 0.087 0.403 1.0
Yb Yb5 1 0.750 0.587 0.097 1.0
Yb Yb6 1 0.250 0.433 0.392 1.0
Yb Yb7 1 0.250 0.413 0.903 1.0
Eu Eu8 1 0.250 0.760 0.330 1.0
Eu Eu9 1 0.750 0.740 0.830 1.0
Eu Eu10 1 0.250 0.260 0.170 1.0
Eu Eu11 1 0.750 0.240 0.670 1.0
Se Se12 1 0.750 0.294 0.315 1.0
Se Se13 1 0.750 0.105 0.086 1.0
Se Se14 1 0.750 0.358 0.037 1.0
Se Se15 1 0.250 0.706 0.685 1.0
Se Se16 1 0.250 0.524 0.218 1.0
Se Se17 1 0.750 0.476 0.782 1.0
Se Se18 1 0.750 0.794 0.185 1.0
Se Se19 1 0.750 0.858 0.463 1.0
Se Se20 1 0.250 0.895 0.914 1.0
Se Se21 1 0.750 0.976 0.718 1.0
Se Se22 1 0.250 0.642 0.963 1.0
Se Se23 1 0.250 0.206 0.815 1.0
Se Se24 1 0.250 0.024 0.282 1.0
Se Se25 1 0.250 0.142 0.537 1.0
Se Se26 1 0.250 0.395 0.586 1.0
Se Se27 1 0.750 0.605 0.414 1.0
[/CIF]
| false |
K3Eu | 1.693296 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.201
_cell_length_b 7.201
_cell_length_c 7.201
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Eu
_chemical_formula_sum 'K3 Eu1'
_cell_volume 264.050
_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 0.250 0.250 0.250 1.0
K K1 1 0.750 0.750 0.750 1.0
K K2 1 0.500 0.500 0.500 1.0
Eu Eu3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
SrCaNdSbO6 | 5.647929 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.883
_cell_length_b 5.883
_cell_length_c 5.883
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdSbO6
_chemical_formula_sum 'Sr1 Ca1 Nd1 Sb1 O6'
_cell_volume 143.975
_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 0.250 0.250 0.250 1.0
Ca Ca1 1 0.000 0.000 0.000 1.0
Nd Nd2 1 0.750 0.750 0.750 1.0
Sb Sb3 1 0.500 0.500 0.500 1.0
O O4 1 0.737 0.263 0.263 1.0
O O5 1 0.263 0.737 0.737 1.0
O O6 1 0.737 0.263 0.737 1.0
O O7 1 0.263 0.737 0.263 1.0
O O8 1 0.737 0.737 0.263 1.0
O O9 1 0.263 0.263 0.737 1.0
[/CIF]
| false |
Ni3I | 9.212121 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.681
_cell_length_b 4.681
_cell_length_c 4.681
_cell_angle_alpha 132.553
_cell_angle_beta 132.553
_cell_angle_gamma 69.358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3I
_chemical_formula_sum 'Ni3 I1'
_cell_volume 54.615
_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
Ni Ni0 1 0.750 0.250 0.500 1.0
Ni Ni1 1 0.250 0.750 0.500 1.0
Ni Ni2 1 0.500 0.500 0.000 1.0
I I3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Ti2Be17 | 2.473731 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.548
_cell_length_b 5.548
_cell_length_c 5.548
_cell_angle_alpha 82.876
_cell_angle_beta 82.876
_cell_angle_gamma 82.876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be17
_chemical_formula_sum 'Ti2 Be17'
_cell_volume 167.106
_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
Ti Ti0 1 0.164 0.164 0.164 1.0
Ti Ti1 1 0.836 0.836 0.836 1.0
Be Be2 1 0.401 0.401 0.401 1.0
Be Be3 1 0.599 0.599 0.599 1.0
Be Be4 1 0.500 0.500 0.000 1.0
Be Be5 1 0.000 0.500 0.500 1.0
Be Be6 1 0.500 0.000 0.500 1.0
Be Be7 1 0.796 0.500 0.204 1.0
Be Be8 1 0.204 0.796 0.500 1.0
Be Be9 1 0.500 0.204 0.796 1.0
Be Be10 1 0.204 0.500 0.796 1.0
Be Be11 1 0.796 0.204 0.500 1.0
Be Be12 1 0.500 0.796 0.204 1.0
Be Be13 1 0.153 0.660 0.153 1.0
Be Be14 1 0.153 0.153 0.660 1.0
Be Be15 1 0.660 0.153 0.153 1.0
Be Be16 1 0.340 0.847 0.847 1.0
Be Be17 1 0.847 0.340 0.847 1.0
Be Be18 1 0.847 0.847 0.340 1.0
[/CIF]
| false |
Rb2TlMoF6 | 4.604196 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.683
_cell_length_b 6.683
_cell_length_c 6.683
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlMoF6
_chemical_formula_sum 'Rb2 Tl1 Mo1 F6'
_cell_volume 211.075
_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 0.250 0.250 0.250 1.0
Rb Rb1 1 0.750 0.750 0.750 1.0
Tl Tl2 1 0.500 0.500 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
F F4 1 0.220 0.780 0.220 1.0
F F5 1 0.780 0.780 0.220 1.0
F F6 1 0.780 0.220 0.780 1.0
F F7 1 0.780 0.220 0.220 1.0
F F8 1 0.220 0.780 0.780 1.0
F F9 1 0.220 0.220 0.780 1.0
[/CIF]
| false |
VReO4 | 7.573556 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.594
_cell_length_b 5.594
_cell_length_c 5.595
_cell_angle_alpha 76.400
_cell_angle_beta 61.322
_cell_angle_gamma 106.551
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V2 Re2 O8'
_cell_volume 132.055
_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
V V0 1 0.250 0.500 0.250 1.0
V V1 1 0.750 0.500 0.750 1.0
Re Re2 1 0.027 0.000 0.973 1.0
Re Re3 1 0.474 0.000 0.526 1.0
O O4 1 0.750 0.189 0.061 1.0
O O5 1 0.250 0.220 0.530 1.0
O O6 1 0.750 0.811 0.439 1.0
O O7 1 0.250 0.779 0.971 1.0
O O8 1 0.294 0.287 0.993 1.0
O O9 1 0.780 0.288 0.507 1.0
O O10 1 0.720 0.713 0.993 1.0
O O11 1 0.205 0.712 0.507 1.0
[/CIF]
| false |
NaZr2TiF11 | 3.373468 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.778
_cell_length_b 5.778
_cell_length_c 7.932
_cell_angle_alpha 69.304
_cell_angle_beta 69.304
_cell_angle_gamma 73.089
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2TiF11
_chemical_formula_sum 'Na1 Zr2 Ti1 F11'
_cell_volume 227.554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.000 0.000 0.000 1.0
Zr Zr1 1 0.504 0.504 0.765 1.0
Zr Zr2 1 0.496 0.496 0.235 1.0
Ti Ti3 1 0.000 0.000 0.500 1.0
F F4 1 0.220 0.809 0.690 1.0
F F5 1 0.191 0.780 0.310 1.0
F F6 1 0.780 0.191 0.310 1.0
F F7 1 0.809 0.220 0.690 1.0
F F8 1 0.500 0.500 0.500 1.0
F F9 1 0.671 0.329 0.000 1.0
F F10 1 0.329 0.671 0.000 1.0
F F11 1 0.244 0.244 0.359 1.0
F F12 1 0.756 0.756 0.641 1.0
F F13 1 0.266 0.266 0.889 1.0
F F14 1 0.734 0.734 0.111 1.0
[/CIF]
| false |
MgMnCuO2 | 4.410936 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.084
_cell_length_b 3.188
_cell_length_c 7.794
_cell_angle_alpha 99.744
_cell_angle_beta 90.000
_cell_angle_gamma 118.928
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnCuO2
_chemical_formula_sum 'Mg1 Mn1 Cu1 O2'
_cell_volume 65.801
_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 0.760 0.521 0.281 1.0
Mn Mn1 1 0.963 0.926 0.944 1.0
Cu Cu2 1 0.522 0.045 0.573 1.0
O O3 1 0.603 0.206 0.824 1.0
O O4 1 0.401 0.802 0.159 1.0
[/CIF]
| false |
AgMo6Cl13 | 3.844758 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.916
_cell_length_b 9.078
_cell_length_c 13.942
_cell_angle_alpha 96.157
_cell_angle_beta 102.524
_cell_angle_gamma 113.241
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgMo6Cl13
_chemical_formula_sum 'Ag2 Mo12 Cl26'
_cell_volume 988.523
_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 0.039 0.269 0.774 1.0
Ag Ag1 1 0.961 0.731 0.226 1.0
Mo Mo2 1 0.315 0.383 0.542 1.0
Mo Mo3 1 0.685 0.617 0.458 1.0
Mo Mo4 1 0.362 0.548 0.402 1.0
Mo Mo5 1 0.638 0.452 0.598 1.0
Mo Mo6 1 0.702 0.998 0.065 1.0
Mo Mo7 1 0.298 0.002 0.935 1.0
Mo Mo8 1 0.605 0.225 0.025 1.0
Mo Mo9 1 0.395 0.775 0.975 1.0
Mo Mo10 1 0.458 0.313 0.412 1.0
Mo Mo11 1 0.542 0.687 0.588 1.0
Mo Mo12 1 0.446 0.013 0.120 1.0
Mo Mo13 1 0.554 0.987 0.880 1.0
Cl Cl14 1 0.067 0.219 0.595 1.0
Cl Cl15 1 0.933 0.781 0.405 1.0
Cl Cl16 1 0.232 0.614 0.531 1.0
Cl Cl17 1 0.768 0.386 0.469 1.0
Cl Cl18 1 0.744 0.524 0.062 1.0
Cl Cl19 1 0.256 0.476 0.938 1.0
Cl Cl20 1 0.157 0.796 0.029 1.0
Cl Cl21 1 0.843 0.204 0.971 1.0
Cl Cl22 1 0.415 0.163 0.549 1.0
Cl Cl23 1 0.585 0.837 0.451 1.0
Cl Cl24 1 0.510 0.481 0.283 1.0
Cl Cl25 1 0.490 0.519 0.717 1.0
Cl Cl26 1 0.352 0.223 0.074 1.0
Cl Cl27 1 0.648 0.777 0.926 1.0
Cl Cl28 1 0.540 0.795 0.154 1.0
Cl Cl29 1 0.460 0.205 0.846 1.0
Cl Cl30 1 0.388 0.047 0.291 1.0
Cl Cl31 1 0.612 0.953 0.709 1.0
Cl Cl32 1 0.742 0.225 0.200 1.0
Cl Cl33 1 0.258 0.775 0.800 1.0
Cl Cl34 1 0.966 0.987 0.149 1.0
Cl Cl35 1 0.034 0.013 0.851 1.0
Cl Cl36 1 0.153 0.256 0.365 1.0
Cl Cl37 1 0.847 0.744 0.635 1.0
Cl Cl38 1 0.179 0.598 0.264 1.0
Cl Cl39 1 0.821 0.402 0.736 1.0
[/CIF]
| false |
Dy4Mg3Co2 | 6.525081 | P2/m | 10 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.594
_cell_length_b 7.563
_cell_length_c 8.341
_cell_angle_alpha 70.668
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Mg3Co2
_chemical_formula_sum 'Dy4 Mg3 Co2'
_cell_volume 213.967
_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 0.905 0.223 1.0
Dy Dy1 1 0.500 0.095 0.777 1.0
Dy Dy2 1 0.500 0.395 0.322 1.0
Dy Dy3 1 0.500 0.605 0.678 1.0
Mg Mg4 1 0.000 0.707 0.999 1.0
Mg Mg5 1 0.000 0.293 0.001 1.0
Mg Mg6 1 0.000 0.000 0.500 1.0
Co Co7 1 0.000 0.648 0.397 1.0
Co Co8 1 0.000 0.352 0.603 1.0
[/CIF]
| false |
NiPt | 15.697366 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.509
_cell_length_b 4.509
_cell_length_c 4.509
_cell_angle_alpha 34.938
_cell_angle_beta 34.938
_cell_angle_gamma 34.938
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPt
_chemical_formula_sum 'Ni1 Pt1'
_cell_volume 26.846
_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
Ni Ni0 1 0.000 0.000 0.000 1.0
Pt Pt1 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
ZnCo2O5 | 4.885423 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.211
_cell_length_b 4.869
_cell_length_c 11.446
_cell_angle_alpha 89.598
_cell_angle_beta 90.001
_cell_angle_gamma 90.097
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo2O5
_chemical_formula_sum 'Zn2 Co4 O10'
_cell_volume 178.971
_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 0.750 0.893 0.250 1.0
Zn Zn1 1 0.250 0.106 0.748 1.0
Co Co2 1 0.249 0.420 0.101 1.0
Co Co3 1 0.752 0.580 0.899 1.0
Co Co4 1 0.751 0.579 0.601 1.0
Co Co5 1 0.249 0.421 0.401 1.0
O O6 1 0.749 0.413 0.750 1.0
O O7 1 0.250 0.589 0.251 1.0
O O8 1 0.752 0.618 0.064 1.0
O O9 1 0.249 0.382 0.936 1.0
O O10 1 0.751 0.620 0.436 1.0
O O11 1 0.249 0.378 0.566 1.0
O O12 1 0.251 0.085 0.360 1.0
O O13 1 0.750 0.916 0.640 1.0
O O14 1 0.748 0.917 0.855 1.0
O O15 1 0.250 0.083 0.144 1.0
[/CIF]
| false |
Cs2LiCeCl6 | 3.293461 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.641
_cell_length_b 7.641
_cell_length_c 7.641
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCeCl6
_chemical_formula_sum 'Cs2 Li1 Ce1 Cl6'
_cell_volume 315.416
_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 0.750 0.750 0.750 1.0
Cs Cs1 1 0.250 0.250 0.250 1.0
Li Li2 1 0.500 0.500 0.500 1.0
Ce Ce3 1 0.000 0.000 0.000 1.0
Cl Cl4 1 0.745 0.255 0.255 1.0
Cl Cl5 1 0.255 0.255 0.745 1.0
Cl Cl6 1 0.255 0.745 0.745 1.0
Cl Cl7 1 0.255 0.745 0.255 1.0
Cl Cl8 1 0.745 0.255 0.745 1.0
Cl Cl9 1 0.745 0.745 0.255 1.0
[/CIF]
| false |
BaCr4O8 | 3.62026 | P-31m | 162 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.617
_cell_length_b 5.617
_cell_length_c 7.944
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCr4O8
_chemical_formula_sum 'Ba1 Cr4 O8'
_cell_volume 217.096
_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
Ba Ba0 1 0.000 0.000 0.000 1.0
Cr Cr1 1 0.333 0.667 0.767 1.0
Cr Cr2 1 0.667 0.333 0.767 1.0
Cr Cr3 1 0.333 0.667 0.233 1.0
Cr Cr4 1 0.667 0.333 0.233 1.0
O O5 1 0.364 0.364 0.715 1.0
O O6 1 0.636 0.000 0.715 1.0
O O7 1 0.000 0.636 0.715 1.0
O O8 1 0.636 0.636 0.285 1.0
O O9 1 0.000 0.364 0.285 1.0
O O10 1 0.364 0.000 0.285 1.0
O O11 1 0.333 0.667 0.000 1.0
O O12 1 0.667 0.333 0.000 1.0
[/CIF]
| false |
KMnF3 | 3.44878 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.894
_cell_length_b 5.920
_cell_length_c 8.337
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 290.878
_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 0.990 0.002 0.750 1.0
K K1 1 0.490 0.498 0.750 1.0
K K2 1 0.510 0.502 0.250 1.0
K K3 1 0.010 0.998 0.250 1.0
Mn Mn4 1 0.000 0.500 0.000 1.0
Mn Mn5 1 0.500 0.000 0.500 1.0
Mn Mn6 1 0.500 0.000 0.000 1.0
Mn Mn7 1 0.000 0.500 0.500 1.0
F F8 1 0.735 0.265 0.523 1.0
F F9 1 0.235 0.235 0.977 1.0
F F10 1 0.765 0.765 0.477 1.0
F F11 1 0.265 0.735 0.023 1.0
F F12 1 0.265 0.735 0.477 1.0
F F13 1 0.765 0.765 0.023 1.0
F F14 1 0.235 0.235 0.523 1.0
F F15 1 0.735 0.265 0.977 1.0
F F16 1 0.504 0.956 0.750 1.0
F F17 1 0.004 0.544 0.750 1.0
F F18 1 0.996 0.456 0.250 1.0
F F19 1 0.496 0.044 0.250 1.0
[/CIF]
| false |
Y6Nb4Al43 | 3.65094 | P6_3/mcm | 193 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.042
_cell_length_b 11.042
_cell_length_c 17.791
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Nb4Al43
_chemical_formula_sum 'Y12 Nb8 Al86'
_cell_volume 1878.670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.531 0.000 0.596 1.0
Y Y1 1 0.469 1.000 0.404 1.0
Y Y2 1 1.000 0.531 0.596 1.0
Y Y3 1 0.469 1.000 0.096 1.0
Y Y4 1 1.000 0.531 0.904 1.0
Y Y5 1 1.000 0.469 0.404 1.0
Y Y6 1 0.531 1.000 0.904 1.0
Y Y7 1 0.000 0.469 0.096 1.0
Y Y8 1 0.469 0.469 0.596 1.0
Y Y9 1 0.531 0.531 0.404 1.0
Y Y10 1 0.531 0.531 0.096 1.0
Y Y11 1 0.469 0.469 0.904 1.0
Nb Nb12 1 1.000 0.000 0.500 1.0
Nb Nb13 1 0.000 0.000 1.000 1.0
Nb Nb14 1 0.727 1.000 0.750 1.0
Nb Nb15 1 0.273 1.000 0.250 1.0
Nb Nb16 1 1.000 0.727 0.750 1.0
Nb Nb17 1 1.000 0.273 0.250 1.0
Nb Nb18 1 0.273 0.273 0.750 1.0
Nb Nb19 1 0.727 0.727 0.250 1.0
Al Al20 1 0.154 0.597 0.750 1.0
Al Al21 1 0.846 0.403 0.250 1.0
Al Al22 1 0.403 0.556 0.750 1.0
Al Al23 1 0.597 0.154 0.750 1.0
Al Al24 1 0.597 0.444 0.250 1.0
Al Al25 1 0.403 0.846 0.250 1.0
Al Al26 1 0.444 0.846 0.750 1.0
Al Al27 1 0.556 0.403 0.750 1.0
Al Al28 1 0.556 0.154 0.250 1.0
Al Al29 1 0.444 0.597 0.250 1.0
Al Al30 1 0.846 0.444 0.750 1.0
Al Al31 1 0.154 0.556 0.250 1.0
Al Al32 1 0.159 0.000 0.115 1.0
Al Al33 1 0.841 1.000 0.885 1.0
Al Al34 1 0.000 0.159 0.115 1.0
Al Al35 1 0.841 1.000 0.615 1.0
Al Al36 1 0.000 0.159 0.385 1.0
Al Al37 1 1.000 0.841 0.885 1.0
Al Al38 1 0.159 1.000 0.385 1.0
Al Al39 1 1.000 0.841 0.615 1.0
Al Al40 1 0.841 0.841 0.115 1.0
Al Al41 1 0.159 0.159 0.885 1.0
Al Al42 1 0.159 0.159 0.615 1.0
Al Al43 1 0.841 0.841 0.385 1.0
Al Al44 1 0.247 0.495 0.500 1.0
Al Al45 1 0.753 0.505 0.500 1.0
Al Al46 1 0.505 0.753 0.500 1.0
Al Al47 1 0.753 0.505 1.000 1.0
Al Al48 1 0.495 0.247 1.000 1.0
Al Al49 1 0.495 0.247 0.500 1.0
Al Al50 1 0.247 0.495 1.000 1.0
Al Al51 1 0.505 0.753 1.000 1.0
Al Al52 1 0.247 0.753 0.500 1.0
Al Al53 1 0.753 0.247 0.500 1.0
Al Al54 1 0.753 0.247 1.000 1.0
Al Al55 1 0.247 0.753 1.000 1.0
Al Al56 1 0.148 1.000 0.750 1.0
Al Al57 1 0.852 0.000 0.250 1.0
Al Al58 1 1.000 0.148 0.750 1.0
Al Al59 1 0.000 0.852 0.250 1.0
Al Al60 1 0.852 0.852 0.750 1.0
Al Al61 1 0.148 0.148 0.250 1.0
Al Al62 1 0.333 0.667 0.625 1.0
Al Al63 1 0.667 0.333 0.375 1.0
Al Al64 1 0.667 0.333 0.125 1.0
Al Al65 1 0.667 0.333 0.875 1.0
Al Al66 1 0.333 0.667 0.875 1.0
Al Al67 1 0.333 0.667 0.125 1.0
Al Al68 1 0.333 0.667 0.375 1.0
Al Al69 1 0.667 0.333 0.625 1.0
Al Al70 1 0.255 0.000 0.530 1.0
Al Al71 1 0.745 1.000 0.470 1.0
Al Al72 1 0.000 0.255 0.530 1.0
Al Al73 1 0.745 0.000 0.030 1.0
Al Al74 1 0.000 0.255 0.970 1.0
Al Al75 1 0.000 0.745 0.470 1.0
Al Al76 1 0.255 0.000 0.970 1.0
Al Al77 1 0.000 0.745 0.030 1.0
Al Al78 1 0.745 0.745 0.530 1.0
Al Al79 1 0.255 0.255 0.470 1.0
Al Al80 1 0.255 0.255 0.030 1.0
Al Al81 1 0.745 0.745 0.970 1.0
Al Al82 1 0.158 0.395 0.663 1.0
Al Al83 1 0.842 0.605 0.337 1.0
Al Al84 1 0.605 0.763 0.663 1.0
Al Al85 1 0.842 0.605 0.163 1.0
Al Al86 1 0.395 0.158 0.837 1.0
Al Al87 1 0.395 0.237 0.337 1.0
Al Al88 1 0.158 0.395 0.837 1.0
Al Al89 1 0.605 0.842 0.163 1.0
Al Al90 1 0.237 0.842 0.663 1.0
Al Al91 1 0.395 0.237 0.163 1.0
Al Al92 1 0.763 0.605 0.837 1.0
Al Al93 1 0.763 0.158 0.337 1.0
Al Al94 1 0.605 0.763 0.837 1.0
Al Al95 1 0.237 0.395 0.163 1.0
Al Al96 1 0.605 0.842 0.337 1.0
Al Al97 1 0.395 0.158 0.663 1.0
Al Al98 1 0.763 0.158 0.163 1.0
Al Al99 1 0.237 0.395 0.337 1.0
Al Al100 1 0.237 0.842 0.837 1.0
Al Al101 1 0.763 0.605 0.663 1.0
Al Al102 1 0.842 0.237 0.837 1.0
Al Al103 1 0.158 0.763 0.163 1.0
Al Al104 1 0.158 0.763 0.337 1.0
Al Al105 1 0.842 0.237 0.663 1.0
[/CIF]
| true |
Cr3Co(PO4)4 | 3.616714 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.779
_cell_length_b 4.761
_cell_length_c 9.926
_cell_angle_alpha 89.543
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Co(PO4)4
_chemical_formula_sum 'Cr3 Co1 P4 O16'
_cell_volume 273.093
_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 0.000 0.474 0.771 1.0
Cr Cr1 1 0.500 0.528 0.227 1.0
Cr Cr2 1 0.500 0.974 0.730 1.0
Co Co3 1 0.000 0.053 0.277 1.0
P P4 1 0.500 0.078 0.407 1.0
P P5 1 0.500 0.415 0.908 1.0
P P6 1 0.000 0.589 0.096 1.0
P P7 1 0.000 0.918 0.591 1.0
O O8 1 0.500 0.169 0.553 1.0
O O9 1 0.295 0.229 0.327 1.0
O O10 1 0.705 0.229 0.327 1.0
O O11 1 0.000 0.235 0.609 1.0
O O12 1 0.000 0.264 0.111 1.0
O O13 1 0.294 0.266 0.828 1.0
O O14 1 0.706 0.266 0.828 1.0
O O15 1 0.500 0.326 0.055 1.0
O O16 1 0.000 0.663 0.946 1.0
O O17 1 0.792 0.731 0.171 1.0
O O18 1 0.208 0.731 0.171 1.0
O O19 1 0.500 0.732 0.890 1.0
O O20 1 0.500 0.762 0.391 1.0
O O21 1 0.794 0.767 0.671 1.0
O O22 1 0.206 0.767 0.671 1.0
O O23 1 0.000 0.834 0.443 1.0
[/CIF]
| false |
Mg3MoN4 | 3.725968 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.836
_cell_length_b 5.836
_cell_length_c 6.071
_cell_angle_alpha 90.505
_cell_angle_beta 90.505
_cell_angle_gamma 75.826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3MoN4
_chemical_formula_sum 'Mg6 Mo2 N8'
_cell_volume 200.445
_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 0.150 0.615 0.168 1.0
Mg Mg1 1 0.850 0.385 0.832 1.0
Mg Mg2 1 0.385 0.850 0.832 1.0
Mg Mg3 1 0.615 0.150 0.168 1.0
Mg Mg4 1 0.114 0.114 0.324 1.0
Mg Mg5 1 0.886 0.886 0.676 1.0
Mo Mo6 1 0.670 0.670 0.330 1.0
Mo Mo7 1 0.330 0.330 0.670 1.0
N N8 1 0.124 0.124 0.682 1.0
N N9 1 0.876 0.876 0.318 1.0
N N10 1 0.601 0.152 0.820 1.0
N N11 1 0.399 0.848 0.180 1.0
N N12 1 0.848 0.399 0.180 1.0
N N13 1 0.152 0.601 0.820 1.0
N N14 1 0.356 0.356 0.367 1.0
N N15 1 0.644 0.644 0.633 1.0
[/CIF]
| false |
Si3NiMo12 | 8.994324 | Pmmm | 47 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.925
_cell_length_b 4.923
_cell_length_c 9.855
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3NiMo12
_chemical_formula_sum 'Si3 Ni1 Mo12'
_cell_volume 238.942
_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
Si Si0 1 0.500 0.500 0.750 1.0
Si Si1 1 0.000 0.000 0.000 1.0
Si Si2 1 0.000 0.000 0.500 1.0
Ni Ni3 1 0.500 0.500 0.250 1.0
Mo Mo4 1 0.000 0.500 0.375 1.0
Mo Mo5 1 0.000 0.500 0.874 1.0
Mo Mo6 1 0.500 0.250 0.001 1.0
Mo Mo7 1 0.500 0.250 0.499 1.0
Mo Mo8 1 0.750 0.000 0.250 1.0
Mo Mo9 1 0.749 0.000 0.750 1.0
Mo Mo10 1 0.000 0.500 0.125 1.0
Mo Mo11 1 0.000 0.500 0.626 1.0
Mo Mo12 1 0.500 0.750 0.001 1.0
Mo Mo13 1 0.500 0.750 0.499 1.0
Mo Mo14 1 0.250 0.000 0.250 1.0
Mo Mo15 1 0.251 0.000 0.750 1.0
[/CIF]
| false |
ScNi2Sn | 7.780865 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.394
_cell_length_b 4.394
_cell_length_c 4.394
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi2Sn
_chemical_formula_sum 'Sc1 Ni2 Sn1'
_cell_volume 59.980
_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 0.000 1.0
Ni Ni1 1 0.250 0.250 0.250 1.0
Ni Ni2 1 0.750 0.750 0.750 1.0
Sn Sn3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Li7Bi2P7O24 | 3.448394 | P2/c | 13 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.247
_cell_length_b 12.183
_cell_length_c 16.155
_cell_angle_alpha 84.516
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Bi2P7O24
_chemical_formula_sum 'Li14 Bi4 P14 O48'
_cell_volume 1027.943
_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 0.232 0.477 0.033 1.0
Li Li1 1 0.220 0.115 0.132 1.0
Li Li2 1 0.768 0.977 0.033 1.0
Li Li3 1 0.780 0.615 0.132 1.0
Li Li4 1 0.833 0.441 0.424 1.0
Li Li5 1 0.167 0.941 0.424 1.0
Li Li6 1 0.288 0.250 0.500 1.0
Li Li7 1 0.712 0.750 0.500 1.0
Li Li8 1 0.833 0.059 0.576 1.0
Li Li9 1 0.167 0.559 0.576 1.0
Li Li10 1 0.220 0.385 0.868 1.0
Li Li11 1 0.232 0.023 0.967 1.0
Li Li12 1 0.780 0.885 0.868 1.0
Li Li13 1 0.768 0.523 0.967 1.0
Bi Bi14 1 0.332 0.308 0.277 1.0
Bi Bi15 1 0.668 0.808 0.277 1.0
Bi Bi16 1 0.332 0.192 0.723 1.0
Bi Bi17 1 0.668 0.692 0.723 1.0
P P18 1 0.534 0.250 0.000 1.0
P P19 1 0.466 0.750 0.000 1.0
P P20 1 0.865 0.342 0.130 1.0
P P21 1 0.135 0.842 0.130 1.0
P P22 1 0.608 0.052 0.277 1.0
P P23 1 0.392 0.552 0.277 1.0
P P24 1 0.819 0.191 0.398 1.0
P P25 1 0.181 0.691 0.398 1.0
P P26 1 0.819 0.309 0.602 1.0
P P27 1 0.181 0.809 0.602 1.0
P P28 1 0.608 0.448 0.723 1.0
P P29 1 0.392 0.948 0.723 1.0
P P30 1 0.865 0.158 0.870 1.0
P P31 1 0.135 0.658 0.870 1.0
O O32 1 0.393 0.142 0.017 1.0
O O33 1 0.607 0.642 0.017 1.0
O O34 1 0.720 0.251 0.078 1.0
O O35 1 0.886 0.450 0.074 1.0
O O36 1 0.280 0.751 0.078 1.0
O O37 1 0.114 0.950 0.074 1.0
O O38 1 0.121 0.283 0.148 1.0
O O39 1 0.755 0.989 0.215 1.0
O O40 1 0.710 0.354 0.208 1.0
O O41 1 0.879 0.783 0.148 1.0
O O42 1 0.245 0.489 0.215 1.0
O O43 1 0.403 0.128 0.235 1.0
O O44 1 0.290 0.854 0.208 1.0
O O45 1 0.597 0.628 0.235 1.0
O O46 1 0.825 0.133 0.311 1.0
O O47 1 0.175 0.633 0.311 1.0
O O48 1 0.985 0.296 0.380 1.0
O O49 1 0.495 0.473 0.349 1.0
O O50 1 0.537 0.222 0.411 1.0
O O51 1 0.015 0.796 0.380 1.0
O O52 1 0.505 0.973 0.349 1.0
O O53 1 0.463 0.722 0.411 1.0
O O54 1 0.937 0.110 0.464 1.0
O O55 1 0.063 0.610 0.464 1.0
O O56 1 0.937 0.390 0.536 1.0
O O57 1 0.063 0.890 0.536 1.0
O O58 1 0.537 0.278 0.589 1.0
O O59 1 0.495 0.027 0.651 1.0
O O60 1 0.985 0.204 0.620 1.0
O O61 1 0.463 0.778 0.589 1.0
O O62 1 0.505 0.527 0.651 1.0
O O63 1 0.015 0.704 0.620 1.0
O O64 1 0.825 0.367 0.689 1.0
O O65 1 0.175 0.867 0.689 1.0
O O66 1 0.403 0.372 0.765 1.0
O O67 1 0.710 0.146 0.792 1.0
O O68 1 0.597 0.872 0.765 1.0
O O69 1 0.755 0.511 0.785 1.0
O O70 1 0.121 0.217 0.852 1.0
O O71 1 0.290 0.646 0.792 1.0
O O72 1 0.245 0.011 0.785 1.0
O O73 1 0.879 0.717 0.852 1.0
O O74 1 0.886 0.050 0.926 1.0
O O75 1 0.720 0.249 0.922 1.0
O O76 1 0.114 0.550 0.926 1.0
O O77 1 0.280 0.749 0.922 1.0
O O78 1 0.393 0.358 0.983 1.0
O O79 1 0.607 0.858 0.983 1.0
[/CIF]
| true |
MgNbVO4 | 4.412262 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.003
_cell_length_b 6.281
_cell_length_c 6.311
_cell_angle_alpha 88.938
_cell_angle_beta 120.986
_cell_angle_gamma 116.902
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNbVO4
_chemical_formula_sum 'Mg1 Nb1 V1 O4'
_cell_volume 87.369
_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 0.013 0.188 0.798 1.0
Nb Nb1 1 0.987 0.531 0.474 1.0
V V2 1 0.560 0.930 0.094 1.0
O O3 1 0.388 0.207 0.179 1.0
O O4 1 0.493 0.330 0.653 1.0
O O5 1 0.425 0.676 0.289 1.0
O O6 1 0.630 0.813 0.795 1.0
[/CIF]
| false |
MnAgN | 7.327981 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.097
_cell_length_b 3.086
_cell_length_c 4.847
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.118
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAgN
_chemical_formula_sum 'Mn1 Ag1 N1'
_cell_volume 40.066
_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
Mn Mn0 1 0.000 0.000 0.500 1.0
Ag Ag1 1 0.667 0.334 0.000 1.0
N N2 1 0.666 0.332 0.500 1.0
[/CIF]
| false |
Dy2MgMn4O8 | 5.290892 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.167
_cell_length_b 7.127
_cell_length_c 6.256
_cell_angle_alpha 63.653
_cell_angle_beta 63.736
_cell_angle_gamma 51.888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgMn4O8
_chemical_formula_sum 'Dy2 Mg1 Mn4 O8'
_cell_volume 218.769
_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 0.115 0.134 0.135 1.0
Dy Dy1 1 0.890 0.860 0.862 1.0
Mg Mg2 1 0.651 0.599 0.601 1.0
Mn Mn3 1 0.515 0.053 0.460 1.0
Mn Mn4 1 0.050 0.575 0.430 1.0
Mn Mn5 1 0.472 0.458 0.053 1.0
Mn Mn6 1 0.446 0.430 0.574 1.0
O O7 1 0.747 0.750 0.712 1.0
O O8 1 0.240 0.268 0.737 1.0
O O9 1 0.256 0.736 0.268 1.0
O O10 1 0.721 0.243 0.283 1.0
O O11 1 0.729 0.256 0.761 1.0
O O12 1 0.292 0.711 0.750 1.0
O O13 1 0.252 0.283 0.244 1.0
O O14 1 0.755 0.760 0.258 1.0
[/CIF]
| false |
Mg2Fe3O8 | 4.146105 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.916
_cell_length_b 5.916
_cell_length_c 4.928
_cell_angle_alpha 71.993
_cell_angle_beta 71.993
_cell_angle_gamma 58.713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Fe3O8
_chemical_formula_sum 'Mg2 Fe3 O8'
_cell_volume 137.830
_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 0.723 0.723 0.340 1.0
Mg Mg1 1 0.277 0.277 0.660 1.0
Fe Fe2 1 0.000 0.000 0.500 1.0
Fe Fe3 1 0.742 0.258 0.000 1.0
Fe Fe4 1 0.258 0.742 0.000 1.0
O O5 1 0.394 0.394 0.934 1.0
O O6 1 0.606 0.606 0.066 1.0
O O7 1 0.892 0.892 0.926 1.0
O O8 1 0.108 0.108 0.074 1.0
O O9 1 0.345 0.884 0.604 1.0
O O10 1 0.884 0.345 0.604 1.0
O O11 1 0.116 0.655 0.396 1.0
O O12 1 0.655 0.116 0.396 1.0
[/CIF]
| false |
Ba6Nd2Ga4O15 | 5.890066 | P2/c | 13 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.052
_cell_length_b 8.105
_cell_length_c 18.755
_cell_angle_alpha 90.998
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Nd2Ga4O15
_chemical_formula_sum 'Ba12 Nd4 Ga8 O30'
_cell_volume 919.815
_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 0.756 0.503 0.421 1.0
Ba Ba1 1 0.244 0.497 0.579 1.0
Ba Ba2 1 0.756 0.497 0.079 1.0
Ba Ba3 1 0.244 0.503 0.921 1.0
Ba Ba4 1 0.754 0.970 0.408 1.0
Ba Ba5 1 0.246 0.030 0.592 1.0
Ba Ba6 1 0.754 0.030 0.092 1.0
Ba Ba7 1 0.246 0.970 0.908 1.0
Ba Ba8 1 0.709 0.000 0.750 1.0
Ba Ba9 1 0.291 0.000 0.250 1.0
Ba Ba10 1 0.659 0.500 0.750 1.0
Ba Ba11 1 0.341 0.500 0.250 1.0
Nd Nd12 1 0.747 0.754 0.591 1.0
Nd Nd13 1 0.253 0.246 0.409 1.0
Nd Nd14 1 0.747 0.246 0.909 1.0
Nd Nd15 1 0.253 0.754 0.091 1.0
Ga Ga16 1 0.745 0.754 0.940 1.0
Ga Ga17 1 0.255 0.246 0.060 1.0
Ga Ga18 1 0.745 0.246 0.560 1.0
Ga Ga19 1 0.255 0.754 0.440 1.0
Ga Ga20 1 0.783 0.772 0.235 1.0
Ga Ga21 1 0.217 0.228 0.765 1.0
Ga Ga22 1 0.783 0.228 0.265 1.0
Ga Ga23 1 0.217 0.772 0.735 1.0
O O24 1 0.207 0.000 0.750 1.0
O O25 1 0.793 0.000 0.250 1.0
O O26 1 0.515 0.764 0.493 1.0
O O27 1 0.485 0.236 0.507 1.0
O O28 1 0.515 0.236 0.007 1.0
O O29 1 0.485 0.764 0.993 1.0
O O30 1 0.767 0.948 0.889 1.0
O O31 1 0.233 0.052 0.111 1.0
O O32 1 0.767 0.052 0.611 1.0
O O33 1 0.233 0.948 0.389 1.0
O O34 1 0.023 0.768 0.507 1.0
O O35 1 0.977 0.232 0.493 1.0
O O36 1 0.023 0.232 0.993 1.0
O O37 1 0.977 0.768 0.007 1.0
O O38 1 0.330 0.692 0.818 1.0
O O39 1 0.670 0.308 0.182 1.0
O O40 1 0.330 0.308 0.682 1.0
O O41 1 0.670 0.692 0.318 1.0
O O42 1 0.426 0.748 0.662 1.0
O O43 1 0.574 0.252 0.338 1.0
O O44 1 0.426 0.252 0.838 1.0
O O45 1 0.574 0.748 0.162 1.0
O O46 1 0.941 0.728 0.699 1.0
O O47 1 0.059 0.272 0.301 1.0
O O48 1 0.941 0.272 0.801 1.0
O O49 1 0.059 0.728 0.199 1.0
O O50 1 0.762 0.537 0.907 1.0
O O51 1 0.238 0.463 0.093 1.0
O O52 1 0.762 0.463 0.593 1.0
O O53 1 0.238 0.537 0.407 1.0
[/CIF]
| false |
KCuC2 | 2.245296 | P4_2/mmc | 131 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.916
_cell_length_b 4.916
_cell_length_c 7.754
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuC2
_chemical_formula_sum 'K2 Cu2 C4'
_cell_volume 187.355
_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
K K0 1 0.000 0.000 0.750 1.0
K K1 1 0.000 0.000 0.250 1.0
Cu Cu2 1 0.500 0.500 0.000 1.0
Cu Cu3 1 0.500 0.500 0.500 1.0
C C4 1 0.872 0.500 0.500 1.0
C C5 1 0.500 0.872 0.000 1.0
C C6 1 0.128 0.500 0.500 1.0
C C7 1 0.500 0.128 0.000 1.0
[/CIF]
| false |
ZrSiO4 | 4.986628 | I4_1/a | 88 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.313
_cell_length_b 6.313
_cell_length_c 6.313
_cell_angle_alpha 135.449
_cell_angle_beta 135.449
_cell_angle_gamma 64.834
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiO4
_chemical_formula_sum 'Zr2 Si2 O8'
_cell_volume 122.082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.500 0.500 0.000 1.0
Zr Zr1 1 0.250 0.750 0.500 1.0
Si Si2 1 0.000 0.000 0.000 1.0
Si Si3 1 0.750 0.250 0.500 1.0
O O4 1 0.830 0.431 0.916 1.0
O O5 1 0.181 0.765 0.101 1.0
O O6 1 0.664 0.080 0.899 1.0
O O7 1 0.515 0.914 0.084 1.0
O O8 1 0.235 0.336 0.416 1.0
O O9 1 0.086 0.170 0.601 1.0
O O10 1 0.569 0.485 0.399 1.0
O O11 1 0.920 0.819 0.584 1.0
[/CIF]
| false |
Zr6Co(SnH5)2 | 6.676749 | P-62c | 190 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.162
_cell_length_b 8.162
_cell_length_c 7.362
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Co(SnH5)2
_chemical_formula_sum 'Zr12 Co2 Sn4 H20'
_cell_volume 424.677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.745 0.000 0.000 1.0
Zr Zr1 1 0.000 0.745 0.000 1.0
Zr Zr2 1 0.745 0.000 0.500 1.0
Zr Zr3 1 0.255 0.255 0.000 1.0
Zr Zr4 1 0.000 0.745 0.500 1.0
Zr Zr5 1 0.255 0.255 0.500 1.0
Zr Zr6 1 0.418 0.047 0.250 1.0
Zr Zr7 1 0.953 0.372 0.250 1.0
Zr Zr8 1 0.047 0.418 0.750 1.0
Zr Zr9 1 0.628 0.582 0.250 1.0
Zr Zr10 1 0.372 0.953 0.750 1.0
Zr Zr11 1 0.582 0.628 0.750 1.0
Co Co12 1 0.000 0.000 0.250 1.0
Co Co13 1 0.000 0.000 0.750 1.0
Sn Sn14 1 0.333 0.667 0.041 1.0
Sn Sn15 1 0.333 0.667 0.459 1.0
Sn Sn16 1 0.667 0.333 0.959 1.0
Sn Sn17 1 0.667 0.333 0.541 1.0
H H18 1 0.278 0.000 0.000 1.0
H H19 1 0.000 0.278 0.000 1.0
H H20 1 0.278 0.000 0.500 1.0
H H21 1 0.722 0.722 0.000 1.0
H H22 1 0.000 0.278 0.500 1.0
H H23 1 0.722 0.722 0.500 1.0
H H24 1 0.402 0.293 0.250 1.0
H H25 1 0.707 0.108 0.250 1.0
H H26 1 0.293 0.402 0.750 1.0
H H27 1 0.892 0.598 0.250 1.0
H H28 1 0.108 0.707 0.750 1.0
H H29 1 0.598 0.892 0.750 1.0
H H30 1 0.117 0.235 0.250 1.0
H H31 1 0.765 0.882 0.250 1.0
H H32 1 0.235 0.117 0.750 1.0
H H33 1 0.118 0.883 0.250 1.0
H H34 1 0.882 0.765 0.750 1.0
H H35 1 0.883 0.118 0.750 1.0
H H36 1 0.000 0.000 0.000 1.0
H H37 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
BaTi14O28 | 3.796478 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.486
_cell_length_b 10.436
_cell_length_c 13.517
_cell_angle_alpha 96.191
_cell_angle_beta 95.177
_cell_angle_gamma 111.258
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi14O28
_chemical_formula_sum 'Ba2 Ti28 O56'
_cell_volume 1098.239
_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 0.215 0.286 0.214 1.0
Ba Ba1 1 0.785 0.714 0.786 1.0
Ti Ti2 1 0.470 0.734 0.289 1.0
Ti Ti3 1 0.616 0.596 0.434 1.0
Ti Ti4 1 0.509 0.649 0.032 1.0
Ti Ti5 1 0.371 0.793 0.888 1.0
Ti Ti6 1 0.053 0.783 0.537 1.0
Ti Ti7 1 0.328 0.490 0.823 1.0
Ti Ti8 1 0.491 0.351 0.968 1.0
Ti Ti9 1 0.197 0.639 0.680 1.0
Ti Ti10 1 0.629 0.207 0.112 1.0
Ti Ti11 1 0.238 0.560 0.425 1.0
Ti Ti12 1 0.384 0.404 0.566 1.0
Ti Ti13 1 0.953 0.840 0.135 1.0
Ti Ti14 1 0.096 0.697 0.277 1.0
Ti Ti15 1 0.530 0.266 0.711 1.0
Ti Ti16 1 0.762 0.440 0.575 1.0
Ti Ti17 1 0.904 0.303 0.723 1.0
Ti Ti18 1 0.047 0.160 0.865 1.0
Ti Ti19 1 0.326 0.879 0.147 1.0
Ti Ti20 1 0.187 0.017 0.997 1.0
Ti Ti21 1 0.672 0.510 0.177 1.0
Ti Ti22 1 0.947 0.217 0.463 1.0
Ti Ti23 1 0.803 0.361 0.320 1.0
Ti Ti24 1 0.082 0.078 0.603 1.0
Ti Ti25 1 0.241 0.941 0.742 1.0
Ti Ti26 1 0.918 0.922 0.397 1.0
Ti Ti27 1 0.759 0.059 0.258 1.0
Ti Ti28 1 0.813 0.983 0.003 1.0
Ti Ti29 1 0.674 0.121 0.853 1.0
O O30 1 0.601 0.821 0.963 1.0
O O31 1 0.619 0.567 0.575 1.0
O O32 1 0.331 0.846 0.287 1.0
O O33 1 0.473 0.705 0.430 1.0
O O34 1 0.446 0.744 0.141 1.0
O O35 1 0.584 0.595 0.283 1.0
O O36 1 0.263 0.817 0.628 1.0
O O37 1 0.411 0.675 0.770 1.0
O O38 1 0.553 0.532 0.912 1.0
O O39 1 0.589 0.325 0.230 1.0
O O40 1 0.157 0.757 0.798 1.0
O O41 1 0.304 0.615 0.940 1.0
O O42 1 0.447 0.468 0.088 1.0
O O43 1 0.980 0.832 0.283 1.0
O O44 1 0.123 0.691 0.426 1.0
O O45 1 0.266 0.548 0.569 1.0
O O46 1 0.381 0.433 0.425 1.0
O O47 1 0.095 0.728 0.136 1.0
O O48 1 0.236 0.578 0.278 1.0
O O49 1 0.527 0.295 0.570 1.0
O O50 1 0.416 0.405 0.717 1.0
O O51 1 0.554 0.256 0.859 1.0
O O52 1 0.966 0.611 0.605 1.0
O O53 1 0.827 0.752 0.458 1.0
O O54 1 0.256 0.323 0.889 1.0
O O55 1 0.539 0.040 0.174 1.0
O O56 1 0.111 0.468 0.746 1.0
O O57 1 0.399 0.179 0.037 1.0
O O58 1 0.034 0.389 0.395 1.0
O O59 1 0.744 0.677 0.111 1.0
O O60 1 0.889 0.532 0.254 1.0
O O61 1 0.173 0.248 0.542 1.0
O O62 1 0.312 0.110 0.679 1.0
O O63 1 0.461 0.960 0.826 1.0
O O64 1 0.734 0.452 0.431 1.0
O O65 1 0.877 0.309 0.574 1.0
O O66 1 0.764 0.422 0.722 1.0
O O67 1 0.046 0.137 0.006 1.0
O O68 1 0.905 0.272 0.864 1.0
O O69 1 0.187 0.997 0.146 1.0
O O70 1 0.303 0.883 0.999 1.0
O O71 1 0.154 0.023 0.853 1.0
O O72 1 0.020 0.168 0.717 1.0
O O73 1 0.843 0.243 0.202 1.0
O O74 1 0.982 0.105 0.340 1.0
O O75 1 0.696 0.385 0.060 1.0
O O76 1 0.119 0.958 0.486 1.0
O O77 1 0.881 0.042 0.514 1.0
O O78 1 0.737 0.183 0.372 1.0
O O79 1 0.018 0.895 0.660 1.0
O O80 1 0.697 0.117 0.001 1.0
O O81 1 0.846 0.977 0.147 1.0
O O82 1 0.954 0.863 0.994 1.0
O O83 1 0.813 0.003 0.854 1.0
O O84 1 0.669 0.154 0.713 1.0
O O85 1 0.688 0.890 0.321 1.0
[/CIF]
| true |
BaLaTaMnO6 | 7.18482 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.836
_cell_length_b 5.836
_cell_length_c 5.836
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaTaMnO6
_chemical_formula_sum 'Ba1 La1 Ta1 Mn1 O6'
_cell_volume 140.546
_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
La La1 1 0.750 0.750 0.750 1.0
Ta Ta2 1 0.000 0.000 0.000 1.0
Mn Mn3 1 0.500 0.500 0.500 1.0
O O4 1 0.759 0.241 0.759 1.0
O O5 1 0.759 0.241 0.241 1.0
O O6 1 0.759 0.759 0.241 1.0
O O7 1 0.241 0.241 0.759 1.0
O O8 1 0.241 0.759 0.759 1.0
O O9 1 0.241 0.759 0.241 1.0
[/CIF]
| false |
Mg2Mn3CrS8 | 3.178675 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.280
_cell_length_b 7.278
_cell_length_c 7.279
_cell_angle_alpha 59.984
_cell_angle_beta 59.992
_cell_angle_gamma 59.985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3CrS8
_chemical_formula_sum 'Mg2 Mn3 Cr1 S8'
_cell_volume 272.661
_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 0.874 0.877 0.874 1.0
Mg Mg1 1 0.126 0.123 0.126 1.0
Mn Mn2 1 0.500 0.500 0.500 1.0
Mn Mn3 1 0.500 0.500 1.000 1.0
Mn Mn4 1 0.000 0.500 0.500 1.0
Cr Cr5 1 0.500 0.000 0.500 1.0
S S6 1 0.735 0.744 0.735 1.0
S S7 1 0.265 0.256 0.713 1.0
S S8 1 0.262 0.713 0.263 1.0
S S9 1 0.713 0.256 0.265 1.0
S S10 1 0.738 0.287 0.737 1.0
S S11 1 0.287 0.744 0.735 1.0
S S12 1 0.265 0.256 0.265 1.0
S S13 1 0.735 0.744 0.287 1.0
[/CIF]
| false |
Er2InNi2 | 10.109562 | P4/mbm | 127 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.473
_cell_length_b 7.322
_cell_length_c 7.322
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InNi2
_chemical_formula_sum 'Er4 In2 Ni4'
_cell_volume 186.173
_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
Er Er0 1 0.500 0.174 0.674 1.0
Er Er1 1 0.500 0.826 0.326 1.0
Er Er2 1 0.500 0.326 0.174 1.0
Er Er3 1 0.500 0.674 0.826 1.0
In In4 1 0.000 0.500 0.500 1.0
In In5 1 0.000 0.000 0.000 1.0
Ni Ni6 1 0.000 0.619 0.119 1.0
Ni Ni7 1 0.000 0.381 0.881 1.0
Ni Ni8 1 0.000 0.881 0.619 1.0
Ni Ni9 1 0.000 0.119 0.381 1.0
[/CIF]
| false |
Tm(SiNi)2 | 7.895665 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.902
_cell_length_b 3.902
_cell_length_c 5.476
_cell_angle_alpha 110.875
_cell_angle_beta 110.875
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiNi)2
_chemical_formula_sum 'Tm1 Si2 Ni2'
_cell_volume 72.030
_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
Tm Tm0 1 0.000 0.000 0.000 1.0
Si Si1 1 0.626 0.626 0.252 1.0
Si Si2 1 0.374 0.374 0.748 1.0
Ni Ni3 1 0.250 0.750 0.500 1.0
Ni Ni4 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
K2Ce(PO4)2 | 3.288591 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.838
_cell_length_b 6.838
_cell_length_c 10.057
_cell_angle_alpha 109.873
_cell_angle_beta 109.873
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ce(PO4)2
_chemical_formula_sum 'K4 Ce2 P4 O16'
_cell_volume 412.288
_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 0.000 1.0
K K1 1 0.500 0.000 0.500 1.0
K K2 1 0.000 0.000 0.000 1.0
K K3 1 0.000 0.000 0.500 1.0
Ce Ce4 1 0.625 0.375 0.250 1.0
Ce Ce5 1 0.375 0.625 0.750 1.0
P P6 1 0.551 0.801 0.102 1.0
P P7 1 0.449 0.199 0.898 1.0
P P8 1 0.199 0.449 0.398 1.0
P P9 1 0.801 0.551 0.602 1.0
O O10 1 0.032 0.604 0.708 1.0
O O11 1 0.251 0.681 0.502 1.0
O O12 1 0.676 0.604 0.708 1.0
O O13 1 0.251 0.321 0.502 1.0
O O14 1 0.968 0.396 0.292 1.0
O O15 1 0.396 0.968 0.792 1.0
O O16 1 0.749 0.319 0.498 1.0
O O17 1 0.324 0.396 0.292 1.0
O O18 1 0.321 0.251 0.002 1.0
O O19 1 0.604 0.032 0.208 1.0
O O20 1 0.396 0.324 0.792 1.0
O O21 1 0.604 0.676 0.208 1.0
O O22 1 0.749 0.679 0.498 1.0
O O23 1 0.319 0.749 0.998 1.0
O O24 1 0.681 0.251 0.002 1.0
O O25 1 0.679 0.749 0.998 1.0
[/CIF]
| false |
GePb3O5 | 8.022824 | Cmm2 | 35 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.398
_cell_length_b 5.398
_cell_length_c 5.501
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.841
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePb3O5
_chemical_formula_sum 'Ge1 Pb3 O5'
_cell_volume 160.249
_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
Ge Ge0 1 0.000 0.000 0.517 1.0
Pb Pb1 1 0.500 0.500 0.548 1.0
Pb Pb2 1 0.000 0.500 0.021 1.0
Pb Pb3 1 0.500 0.000 0.021 1.0
O O4 1 0.187 0.813 0.709 1.0
O O5 1 0.809 0.809 0.327 1.0
O O6 1 0.191 0.191 0.327 1.0
O O7 1 0.813 0.187 0.709 1.0
O O8 1 0.500 0.500 0.969 1.0
[/CIF]
| false |
Zn(WO2)2 | 8.890454 | Fd-3m | 227 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.404
_cell_length_b 6.404
_cell_length_c 6.404
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(WO2)2
_chemical_formula_sum 'Zn2 W4 O8'
_cell_volume 185.689
_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 0.500 0.500 0.500 1.0
Zn Zn1 1 0.750 0.750 0.750 1.0
W W2 1 0.125 0.125 0.125 1.0
W W3 1 0.625 0.125 0.125 1.0
W W4 1 0.125 0.625 0.125 1.0
W W5 1 0.125 0.125 0.625 1.0
O O6 1 0.353 0.882 0.882 1.0
O O7 1 0.882 0.353 0.882 1.0
O O8 1 0.882 0.882 0.353 1.0
O O9 1 0.368 0.368 0.368 1.0
O O10 1 0.368 0.368 0.897 1.0
O O11 1 0.368 0.897 0.368 1.0
O O12 1 0.882 0.882 0.882 1.0
O O13 1 0.897 0.368 0.368 1.0
[/CIF]
| false |
Li8La4TiNb7O28 | 4.940292 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.658
_cell_length_b 5.658
_cell_length_c 18.451
_cell_angle_alpha 89.981
_cell_angle_beta 89.981
_cell_angle_gamma 89.952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8La4TiNb7O28
_chemical_formula_sum 'Li8 La4 Ti1 Nb7 O28'
_cell_volume 590.682
_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 0.997 0.997 0.761 1.0
Li Li1 1 0.505 0.996 0.746 1.0
Li Li2 1 0.999 0.999 0.237 1.0
Li Li3 1 0.501 0.999 0.251 1.0
Li Li4 1 0.996 0.505 0.746 1.0
Li Li5 1 0.507 0.507 0.732 1.0
Li Li6 1 0.999 0.501 0.251 1.0
Li Li7 1 0.501 0.501 0.265 1.0
La La8 1 0.760 0.760 1.000 1.0
La La9 1 0.261 0.742 0.506 1.0
La La10 1 0.742 0.261 0.506 1.0
La La11 1 0.240 0.240 1.000 1.0
Ti Ti12 1 0.752 0.752 0.616 1.0
Nb Nb13 1 0.752 0.752 0.387 1.0
Nb Nb14 1 0.252 0.748 0.884 1.0
Nb Nb15 1 0.252 0.748 0.116 1.0
Nb Nb16 1 0.748 0.252 0.884 1.0
Nb Nb17 1 0.748 0.252 0.116 1.0
Nb Nb18 1 0.248 0.248 0.616 1.0
Nb Nb19 1 0.248 0.248 0.385 1.0
O O20 1 1.000 1.000 0.881 1.0
O O21 1 0.500 1.000 0.905 1.0
O O22 1 0.999 0.999 0.585 1.0
O O23 1 0.501 0.998 0.597 1.0
O O24 1 0.000 0.000 0.417 1.0
O O25 1 0.499 0.000 0.403 1.0
O O26 1 1.000 1.000 0.120 1.0
O O27 1 0.500 1.000 0.096 1.0
O O28 1 0.199 0.801 0.000 1.0
O O29 1 0.771 0.771 0.714 1.0
O O30 1 0.773 0.773 0.283 1.0
O O31 1 0.274 0.726 0.782 1.0
O O32 1 0.274 0.726 0.218 1.0
O O33 1 0.699 0.699 0.500 1.0
O O34 1 0.500 0.500 0.918 1.0
O O35 1 1.000 0.500 0.905 1.0
O O36 1 0.998 0.501 0.597 1.0
O O37 1 0.501 0.501 0.618 1.0
O O38 1 1.000 0.500 0.096 1.0
O O39 1 0.500 0.500 0.083 1.0
O O40 1 0.000 0.499 0.403 1.0
O O41 1 0.499 0.499 0.379 1.0
O O42 1 0.299 0.299 0.500 1.0
O O43 1 0.726 0.274 0.782 1.0
O O44 1 0.726 0.274 0.218 1.0
O O45 1 0.227 0.227 0.718 1.0
O O46 1 0.226 0.226 0.282 1.0
O O47 1 0.801 0.199 0.000 1.0
[/CIF]
| false |
LaMgFeO3 | 5.013984 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.509
_cell_length_b 4.490
_cell_length_c 4.490
_cell_angle_alpha 81.984
_cell_angle_beta 81.887
_cell_angle_gamma 81.887
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgFeO3
_chemical_formula_sum 'La1 Mg1 Fe1 O3'
_cell_volume 88.443
_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 0.875 0.875 0.875 1.0
Mg Mg1 1 0.250 0.250 0.250 1.0
Fe Fe2 1 0.541 0.541 0.541 1.0
O O3 1 0.529 0.528 0.027 1.0
O O4 1 0.529 0.027 0.528 1.0
O O5 1 0.026 0.529 0.529 1.0
[/CIF]
| false |
LiMnO2 | 3.942308 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.942
_cell_length_b 2.942
_cell_length_c 10.184
_cell_angle_alpha 94.750
_cell_angle_beta 94.740
_cell_angle_gamma 114.746
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li2 Mn2 O4'
_cell_volume 79.085
_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 0.844 0.529 0.248 1.0
Li Li1 1 0.529 0.844 0.748 1.0
Mn Mn2 1 0.687 0.188 0.498 1.0
Mn Mn3 1 0.188 0.687 0.998 1.0
O O4 1 0.521 0.381 0.885 1.0
O O5 1 0.381 0.521 0.385 1.0
O O6 1 0.855 0.993 0.110 1.0
O O7 1 0.993 0.855 0.610 1.0
[/CIF]
| false |
CsK2ScCl6 | 2.066061 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.107
_cell_length_b 8.107
_cell_length_c 8.107
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2ScCl6
_chemical_formula_sum 'Cs1 K2 Sc1 Cl6'
_cell_volume 376.766
_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 0.500 0.500 0.500 1.0
K K1 1 0.750 0.750 0.750 1.0
K K2 1 0.250 0.250 0.250 1.0
Sc Sc3 1 0.000 0.000 0.000 1.0
Cl Cl4 1 0.782 0.218 0.218 1.0
Cl Cl5 1 0.218 0.218 0.782 1.0
Cl Cl6 1 0.218 0.782 0.782 1.0
Cl Cl7 1 0.218 0.782 0.218 1.0
Cl Cl8 1 0.782 0.218 0.782 1.0
Cl Cl9 1 0.782 0.782 0.218 1.0
[/CIF]
| false |
Ba2Cd(BO3)2 | 5.291953 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.404
_cell_length_b 5.597
_cell_length_c 6.767
_cell_angle_alpha 114.234
_cell_angle_beta 90.000
_cell_angle_gamma 118.866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd(BO3)2
_chemical_formula_sum 'Ba2 Cd1 B2 O6'
_cell_volume 158.362
_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 0.210 0.420 0.690 1.0
Ba Ba1 1 0.790 0.580 0.310 1.0
Cd Cd2 1 0.000 0.000 0.000 1.0
B B3 1 0.561 0.121 0.762 1.0
B B4 1 0.439 0.879 0.238 1.0
O O5 1 0.256 0.958 0.728 1.0
O O6 1 0.702 0.958 0.728 1.0
O O7 1 0.744 0.042 0.272 1.0
O O8 1 0.298 0.042 0.272 1.0
O O9 1 0.718 0.435 0.826 1.0
O O10 1 0.282 0.565 0.174 1.0
[/CIF]
| false |
RbZr6BCl15 | 2.889822 | Pmma | 51 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.972
_cell_length_b 14.277
_cell_length_c 18.977
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZr6BCl15
_chemical_formula_sum 'Rb4 Zr24 B4 Cl60'
_cell_volume 2701.657
_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 0.831 0.247 0.750 1.0
Rb Rb1 1 0.169 0.753 0.250 1.0
Rb Rb2 1 0.831 0.753 0.750 1.0
Rb Rb3 1 0.169 0.247 0.250 1.0
Zr Zr4 1 0.111 0.500 0.750 1.0
Zr Zr5 1 0.889 0.500 0.250 1.0
Zr Zr6 1 0.083 0.000 0.114 1.0
Zr Zr7 1 0.917 0.000 0.886 1.0
Zr Zr8 1 0.083 0.000 0.386 1.0
Zr Zr9 1 0.917 0.000 0.614 1.0
Zr Zr10 1 0.342 0.383 0.662 1.0
Zr Zr11 1 0.658 0.617 0.338 1.0
Zr Zr12 1 0.342 0.617 0.838 1.0
Zr Zr13 1 0.658 0.383 0.338 1.0
Zr Zr14 1 0.658 0.383 0.162 1.0
Zr Zr15 1 0.342 0.617 0.662 1.0
Zr Zr16 1 0.658 0.617 0.162 1.0
Zr Zr17 1 0.342 0.383 0.838 1.0
Zr Zr18 1 0.576 0.500 0.750 1.0
Zr Zr19 1 0.424 0.500 0.250 1.0
Zr Zr20 1 0.159 0.117 0.529 1.0
Zr Zr21 1 0.841 0.883 0.471 1.0
Zr Zr22 1 0.159 0.883 0.971 1.0
Zr Zr23 1 0.841 0.117 0.471 1.0
Zr Zr24 1 0.841 0.117 0.029 1.0
Zr Zr25 1 0.159 0.883 0.529 1.0
Zr Zr26 1 0.841 0.883 0.029 1.0
Zr Zr27 1 0.159 0.117 0.971 1.0
B B28 1 0.000 0.000 0.500 1.0
B B29 1 0.000 0.000 0.000 1.0
B B30 1 0.344 0.500 0.750 1.0
B B31 1 0.656 0.500 0.250 1.0
Cl Cl32 1 0.817 0.000 0.750 1.0
Cl Cl33 1 0.183 0.000 0.250 1.0
Cl Cl34 1 0.843 0.500 0.750 1.0
Cl Cl35 1 0.157 0.500 0.250 1.0
Cl Cl36 1 0.342 0.500 0.560 1.0
Cl Cl37 1 0.658 0.500 0.440 1.0
Cl Cl38 1 0.342 0.500 0.940 1.0
Cl Cl39 1 0.658 0.500 0.060 1.0
Cl Cl40 1 0.000 0.251 0.500 1.0
Cl Cl41 1 0.000 0.749 0.500 1.0
Cl Cl42 1 0.000 0.749 0.000 1.0
Cl Cl43 1 0.000 0.251 0.000 1.0
Cl Cl44 1 0.350 0.247 0.750 1.0
Cl Cl45 1 0.650 0.753 0.250 1.0
Cl Cl46 1 0.350 0.753 0.750 1.0
Cl Cl47 1 0.650 0.247 0.250 1.0
Cl Cl48 1 0.339 0.249 0.563 1.0
Cl Cl49 1 0.661 0.751 0.437 1.0
Cl Cl50 1 0.339 0.751 0.937 1.0
Cl Cl51 1 0.661 0.249 0.437 1.0
Cl Cl52 1 0.661 0.249 0.063 1.0
Cl Cl53 1 0.339 0.751 0.563 1.0
Cl Cl54 1 0.661 0.751 0.063 1.0
Cl Cl55 1 0.339 0.249 0.937 1.0
Cl Cl56 1 0.081 0.124 0.658 1.0
Cl Cl57 1 0.919 0.876 0.342 1.0
Cl Cl58 1 0.081 0.876 0.842 1.0
Cl Cl59 1 0.919 0.124 0.342 1.0
Cl Cl60 1 0.919 0.124 0.158 1.0
Cl Cl61 1 0.081 0.876 0.658 1.0
Cl Cl62 1 0.919 0.876 0.158 1.0
Cl Cl63 1 0.081 0.124 0.842 1.0
Cl Cl64 1 0.085 0.375 0.655 1.0
Cl Cl65 1 0.915 0.625 0.345 1.0
Cl Cl66 1 0.085 0.625 0.845 1.0
Cl Cl67 1 0.915 0.375 0.345 1.0
Cl Cl68 1 0.915 0.375 0.155 1.0
Cl Cl69 1 0.085 0.625 0.655 1.0
Cl Cl70 1 0.915 0.625 0.155 1.0
Cl Cl71 1 0.085 0.375 0.845 1.0
Cl Cl72 1 0.340 0.000 0.566 1.0
Cl Cl73 1 0.660 0.000 0.434 1.0
Cl Cl74 1 0.340 0.000 0.934 1.0
Cl Cl75 1 0.660 0.000 0.066 1.0
Cl Cl76 1 0.600 0.374 0.654 1.0
Cl Cl77 1 0.400 0.626 0.346 1.0
Cl Cl78 1 0.600 0.626 0.846 1.0
Cl Cl79 1 0.400 0.374 0.346 1.0
Cl Cl80 1 0.400 0.374 0.154 1.0
Cl Cl81 1 0.600 0.626 0.654 1.0
Cl Cl82 1 0.400 0.626 0.154 1.0
Cl Cl83 1 0.600 0.374 0.846 1.0
Cl Cl84 1 0.261 0.127 0.095 1.0
Cl Cl85 1 0.739 0.873 0.905 1.0
Cl Cl86 1 0.261 0.873 0.405 1.0
Cl Cl87 1 0.739 0.127 0.905 1.0
Cl Cl88 1 0.739 0.127 0.595 1.0
Cl Cl89 1 0.261 0.873 0.095 1.0
Cl Cl90 1 0.739 0.873 0.595 1.0
Cl Cl91 1 0.261 0.127 0.405 1.0
[/CIF]
| true |
Rb2MnOF5 | 3.336927 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.372
_cell_length_b 6.372
_cell_length_c 8.282
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 85.683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnOF5
_chemical_formula_sum 'Rb4 Mn2 O2 F10'
_cell_volume 335.265
_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 0.020 0.510 0.250 1.0
Rb Rb1 1 0.490 0.980 0.750 1.0
Rb Rb2 1 0.980 0.490 0.750 1.0
Rb Rb3 1 0.510 0.020 0.250 1.0
Mn Mn4 1 0.000 0.000 0.500 1.0
Mn Mn5 1 0.000 0.000 0.000 1.0
O O6 1 0.525 0.525 0.250 1.0
O O7 1 0.475 0.475 0.750 1.0
F F8 1 0.993 0.993 0.250 1.0
F F9 1 0.007 0.007 0.750 1.0
F F10 1 0.784 0.216 0.500 1.0
F F11 1 0.784 0.216 0.000 1.0
F F12 1 0.216 0.784 0.500 1.0
F F13 1 0.216 0.784 0.000 1.0
F F14 1 0.201 0.201 0.494 1.0
F F15 1 0.799 0.799 0.506 1.0
F F16 1 0.201 0.201 0.006 1.0
F F17 1 0.799 0.799 0.994 1.0
[/CIF]
| false |
Yb5B2(O2F3)3 | 7.102355 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.902
_cell_length_b 10.902
_cell_length_c 8.307
_cell_angle_alpha 83.913
_cell_angle_beta 83.913
_cell_angle_gamma 33.358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5B2(O2F3)3
_chemical_formula_sum 'Yb10 B4 O12 F18'
_cell_volume 539.522
_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 0.843 0.586 0.686 1.0
Yb Yb1 1 0.414 0.157 0.814 1.0
Yb Yb2 1 0.157 0.414 0.314 1.0
Yb Yb3 1 0.586 0.843 0.186 1.0
Yb Yb4 1 0.030 0.216 0.106 1.0
Yb Yb5 1 0.784 0.970 0.394 1.0
Yb Yb6 1 0.970 0.784 0.894 1.0
Yb Yb7 1 0.216 0.030 0.606 1.0
Yb Yb8 1 0.673 0.327 0.750 1.0
Yb Yb9 1 0.327 0.673 0.250 1.0
B B10 1 0.550 0.633 0.946 1.0
B B11 1 0.367 0.450 0.554 1.0
B B12 1 0.450 0.367 0.054 1.0
B B13 1 0.633 0.550 0.446 1.0
O O14 1 0.363 0.808 0.050 1.0
O O15 1 0.192 0.637 0.450 1.0
O O16 1 0.637 0.192 0.950 1.0
O O17 1 0.808 0.363 0.550 1.0
O O18 1 0.681 0.631 0.954 1.0
O O19 1 0.369 0.319 0.546 1.0
O O20 1 0.319 0.369 0.046 1.0
O O21 1 0.631 0.681 0.454 1.0
O O22 1 0.682 0.492 0.282 1.0
O O23 1 0.508 0.318 0.218 1.0
O O24 1 0.318 0.508 0.718 1.0
O O25 1 0.492 0.682 0.782 1.0
F F26 1 0.118 0.303 0.527 1.0
F F27 1 0.697 0.882 0.973 1.0
F F28 1 0.882 0.697 0.473 1.0
F F29 1 0.303 0.118 0.027 1.0
F F30 1 0.016 0.263 0.820 1.0
F F31 1 0.737 0.984 0.680 1.0
F F32 1 0.984 0.737 0.180 1.0
F F33 1 0.263 0.016 0.320 1.0
F F34 1 0.009 0.991 0.750 1.0
F F35 1 0.991 0.009 0.250 1.0
F F36 1 0.483 0.937 0.688 1.0
F F37 1 0.063 0.517 0.812 1.0
F F38 1 0.517 0.063 0.312 1.0
F F39 1 0.937 0.483 0.188 1.0
F F40 1 0.684 0.408 0.995 1.0
F F41 1 0.592 0.316 0.505 1.0
F F42 1 0.316 0.592 0.005 1.0
F F43 1 0.408 0.684 0.495 1.0
[/CIF]
| false |
Na2MgVF7 | 2.91989 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.415
_cell_length_b 7.415
_cell_length_c 7.415
_cell_angle_alpha 120.839
_cell_angle_beta 118.722
_cell_angle_gamma 90.390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgVF7
_chemical_formula_sum 'Na4 Mg2 V2 F14'
_cell_volume 289.144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.000 0.000 0.000 1.0
Na Na1 1 0.500 0.500 0.000 1.0
Na Na2 1 0.500 0.000 0.000 1.0
Na Na3 1 0.500 0.500 0.500 1.0
Mg Mg4 1 0.000 0.000 0.500 1.0
Mg Mg5 1 0.000 0.500 0.000 1.0
V V6 1 0.500 0.000 0.500 1.0
V V7 1 0.000 0.500 0.500 1.0
F F8 1 0.363 0.093 0.270 1.0
F F9 1 0.676 0.407 0.270 1.0
F F10 1 0.682 0.316 0.765 1.0
F F11 1 0.949 0.184 0.366 1.0
F F12 1 0.949 0.583 0.765 1.0
F F13 1 0.682 0.917 0.366 1.0
F F14 1 0.318 0.083 0.634 1.0
F F15 1 0.051 0.417 0.235 1.0
F F16 1 0.051 0.816 0.634 1.0
F F17 1 0.318 0.684 0.235 1.0
F F18 1 0.910 0.750 0.160 1.0
F F19 1 0.637 0.907 0.730 1.0
F F20 1 0.324 0.593 0.730 1.0
F F21 1 0.090 0.250 0.840 1.0
[/CIF]
| false |
Te4Mo3Se2 | 4.736227 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.479
_cell_length_b 3.479
_cell_length_c 31.987
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3Se2
_chemical_formula_sum 'Te4 Mo3 Se2'
_cell_volume 335.226
_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
Te Te0 1 0.333 0.667 0.711 1.0
Te Te1 1 0.333 0.667 0.174 1.0
Te Te2 1 0.333 0.667 0.826 1.0
Te Te3 1 0.333 0.667 0.289 1.0
Mo Mo4 1 0.000 0.000 0.769 1.0
Mo Mo5 1 0.000 0.000 0.231 1.0
Mo Mo6 1 0.333 0.667 0.000 1.0
Se Se7 1 0.000 0.000 0.051 1.0
Se Se8 1 0.000 0.000 0.949 1.0
[/CIF]
| false |
LiVCuO4 | 3.0604 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.986
_cell_length_b 5.961
_cell_length_c 7.045
_cell_angle_alpha 115.026
_cell_angle_beta 115.141
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCuO4
_chemical_formula_sum 'Li2 V2 Cu2 O8'
_cell_volume 201.220
_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 0.500 0.500 0.500 1.0
Li Li1 1 0.000 0.500 0.500 1.0
V V2 1 0.429 0.679 0.858 1.0
V V3 1 0.571 0.321 0.142 1.0
Cu Cu4 1 0.000 0.500 0.000 1.0
Cu Cu5 1 0.000 0.000 0.000 1.0
O O6 1 0.669 0.632 0.338 1.0
O O7 1 0.331 0.368 0.662 1.0
O O8 1 0.331 0.795 0.662 1.0
O O9 1 0.669 0.205 0.338 1.0
O O10 1 0.226 0.267 0.035 1.0
O O11 1 0.191 0.733 0.965 1.0
O O12 1 0.774 0.733 0.965 1.0
O O13 1 0.809 0.267 0.035 1.0
[/CIF]
| false |
UMnSe3 | 8.974237 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.815
_cell_length_b 5.815
_cell_length_c 9.163
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 140.744
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnSe3
_chemical_formula_sum 'U2 Mn2 Se6'
_cell_volume 196.079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.781 0.219 0.250 1.0
U U1 1 0.219 0.781 0.750 1.0
Mn Mn2 1 0.000 0.000 0.500 1.0
Mn Mn3 1 0.000 0.000 0.000 1.0
Se Se4 1 0.922 0.078 0.750 1.0
Se Se5 1 0.078 0.922 0.250 1.0
Se Se6 1 0.636 0.364 0.962 1.0
Se Se7 1 0.364 0.636 0.038 1.0
Se Se8 1 0.364 0.636 0.462 1.0
Se Se9 1 0.636 0.364 0.538 1.0
[/CIF]
| false |
MgCo6(O2F)4 | 4.588529 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.293
_cell_length_b 5.864
_cell_length_c 5.721
_cell_angle_alpha 63.796
_cell_angle_beta 63.577
_cell_angle_gamma 62.244
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo6(O2F)4
_chemical_formula_sum 'Mg1 Co6 O8 F4'
_cell_volume 210.581
_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 0.505 0.501 0.976 1.0
Co Co1 1 0.886 0.693 0.692 1.0
Co Co2 1 0.293 0.640 0.619 1.0
Co Co3 1 0.675 0.335 0.357 1.0
Co Co4 1 0.125 0.317 0.326 1.0
Co Co5 1 0.489 0.993 0.994 1.0
Co Co6 1 0.007 0.991 0.993 1.0
O O7 1 0.324 0.364 0.961 1.0
O O8 1 0.676 0.030 0.652 1.0
O O9 1 0.419 0.426 0.402 1.0
O O10 1 0.032 0.780 0.781 1.0
O O11 1 0.311 0.962 0.353 1.0
O O12 1 0.672 0.635 0.031 1.0
O O13 1 0.014 0.310 0.696 1.0
O O14 1 0.007 0.691 0.311 1.0
F F15 1 0.620 0.561 0.585 1.0
F F16 1 0.312 0.873 0.914 1.0
F F17 1 0.960 0.225 0.239 1.0
F F18 1 0.707 0.136 0.085 1.0
[/CIF]
| false |
TiCo3 | 8.007356 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.239
_cell_length_b 5.037
_cell_length_c 5.039
_cell_angle_alpha 119.980
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3
_chemical_formula_sum 'Ti2 Co6'
_cell_volume 93.181
_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 0.750 0.667 0.334 1.0
Ti Ti1 1 0.250 0.333 0.666 1.0
Co Co2 1 0.750 0.162 0.323 1.0
Co Co3 1 0.750 0.162 0.838 1.0
Co Co4 1 0.750 0.677 0.838 1.0
Co Co5 1 0.250 0.838 0.677 1.0
Co Co6 1 0.250 0.838 0.162 1.0
Co Co7 1 0.250 0.323 0.162 1.0
[/CIF]
| false |
NaSn | 3.978693 | I4_1/acd | 142 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.427
_cell_length_b 10.427
_cell_length_c 11.406
_cell_angle_alpha 117.199
_cell_angle_beta 117.199
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn
_chemical_formula_sum 'Na16 Sn16'
_cell_volume 946.232
_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
Na Na0 1 0.126 0.250 0.500 1.0
Na Na1 1 0.750 0.126 0.000 1.0
Na Na2 1 0.250 0.374 0.000 1.0
Na Na3 1 0.374 0.750 0.500 1.0
Na Na4 1 0.874 0.750 0.500 1.0
Na Na5 1 0.250 0.874 0.000 1.0
Na Na6 1 0.750 0.626 0.000 1.0
Na Na7 1 0.626 0.250 0.500 1.0
Na Na8 1 0.497 0.747 0.250 1.0
Na Na9 1 0.003 0.497 0.750 1.0
Na Na10 1 0.747 0.753 0.750 1.0
Na Na11 1 0.753 0.003 0.250 1.0
Na Na12 1 0.503 0.253 0.750 1.0
Na Na13 1 0.997 0.503 0.250 1.0
Na Na14 1 0.253 0.247 0.250 1.0
Na Na15 1 0.247 0.997 0.750 1.0
Sn Sn16 1 0.005 0.060 0.872 1.0
Sn Sn17 1 0.311 0.005 0.372 1.0
Sn Sn18 1 0.060 0.866 0.372 1.0
Sn Sn19 1 0.634 0.440 0.128 1.0
Sn Sn20 1 0.495 0.189 0.128 1.0
Sn Sn21 1 0.189 0.634 0.628 1.0
Sn Sn22 1 0.440 0.495 0.628 1.0
Sn Sn23 1 0.866 0.311 0.872 1.0
Sn Sn24 1 0.995 0.940 0.128 1.0
Sn Sn25 1 0.689 0.995 0.628 1.0
Sn Sn26 1 0.940 0.134 0.628 1.0
Sn Sn27 1 0.366 0.560 0.872 1.0
Sn Sn28 1 0.505 0.811 0.872 1.0
Sn Sn29 1 0.811 0.366 0.372 1.0
Sn Sn30 1 0.560 0.505 0.372 1.0
Sn Sn31 1 0.134 0.689 0.128 1.0
[/CIF]
| false |
LiBiP2O7 | 4.267887 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.824
_cell_length_b 7.312
_cell_length_c 9.971
_cell_angle_alpha 70.579
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiP2O7
_chemical_formula_sum 'Li4 Bi4 P8 O28'
_cell_volume 606.750
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.931 0.711 0.774 1.0
Li Li1 1 0.069 0.289 0.226 1.0
Li Li2 1 0.569 0.711 0.274 1.0
Li Li3 1 0.431 0.289 0.726 1.0
Bi Bi4 1 0.999 0.250 0.758 1.0
Bi Bi5 1 0.001 0.750 0.242 1.0
Bi Bi6 1 0.499 0.750 0.742 1.0
Bi Bi7 1 0.501 0.250 0.258 1.0
P P8 1 0.217 0.650 0.561 1.0
P P9 1 0.747 0.908 0.466 1.0
P P10 1 0.283 0.650 0.061 1.0
P P11 1 0.247 0.092 0.034 1.0
P P12 1 0.253 0.092 0.534 1.0
P P13 1 0.753 0.908 0.966 1.0
P P14 1 0.783 0.350 0.439 1.0
P P15 1 0.717 0.350 0.939 1.0
O O16 1 0.389 0.164 0.087 1.0
O O17 1 0.231 0.857 0.588 1.0
O O18 1 0.611 0.836 0.913 1.0
O O19 1 0.731 0.143 0.912 1.0
O O20 1 0.269 0.857 0.088 1.0
O O21 1 0.866 0.451 0.878 1.0
O O22 1 0.700 0.315 0.098 1.0
O O23 1 0.200 0.685 0.402 1.0
O O24 1 0.756 0.833 0.130 1.0
O O25 1 0.078 0.560 0.653 1.0
O O26 1 0.256 0.167 0.370 1.0
O O27 1 0.744 0.833 0.630 1.0
O O28 1 0.634 0.451 0.378 1.0
O O29 1 0.366 0.549 0.622 1.0
O O30 1 0.097 0.117 0.103 1.0
O O31 1 0.889 0.836 0.413 1.0
O O32 1 0.597 0.883 0.397 1.0
O O33 1 0.922 0.440 0.347 1.0
O O34 1 0.134 0.549 0.122 1.0
O O35 1 0.578 0.440 0.847 1.0
O O36 1 0.422 0.560 0.153 1.0
O O37 1 0.800 0.315 0.598 1.0
O O38 1 0.769 0.143 0.412 1.0
O O39 1 0.403 0.117 0.603 1.0
O O40 1 0.903 0.883 0.897 1.0
O O41 1 0.300 0.685 0.902 1.0
O O42 1 0.111 0.164 0.587 1.0
O O43 1 0.244 0.167 0.870 1.0
[/CIF]
| false |
S | 1.888235 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.053
_cell_length_b 10.988
_cell_length_c 11.214
_cell_angle_alpha 90.000
_cell_angle_beta 96.421
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_chemical_formula_sum S48
_cell_volume 1353.523
_cell_formula_units_Z 48
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 0.782 0.690 0.728 1.0
S S1 1 0.042 0.982 0.957 1.0
S S2 1 0.218 0.190 0.272 1.0
S S3 1 0.349 0.919 0.246 1.0
S S4 1 0.540 0.847 0.946 1.0
S S5 1 0.272 0.140 0.744 1.0
S S6 1 0.143 0.412 0.775 1.0
S S7 1 0.237 0.812 0.133 1.0
S S8 1 0.245 0.022 0.349 1.0
S S9 1 0.165 0.551 0.329 1.0
S S10 1 0.703 0.937 0.952 1.0
S S11 1 0.243 0.309 0.669 1.0
S S12 1 0.958 0.482 0.043 1.0
S S13 1 0.260 0.519 0.884 1.0
S S14 1 0.857 0.912 0.225 1.0
S S15 1 0.951 0.690 0.825 1.0
S S16 1 0.070 0.162 0.997 1.0
S S17 1 0.835 0.051 0.671 1.0
S S18 1 0.061 0.766 0.501 1.0
S S19 1 0.450 0.617 0.443 1.0
S S20 1 0.651 0.419 0.754 1.0
S S21 1 0.348 0.834 0.613 1.0
S S22 1 0.939 0.266 0.499 1.0
S S23 1 0.557 0.639 0.164 1.0
S S24 1 0.050 0.586 0.456 1.0
S S25 1 0.728 0.640 0.256 1.0
S S26 1 0.793 0.395 0.031 1.0
S S27 1 0.049 0.190 0.175 1.0
S S28 1 0.297 0.437 0.048 1.0
S S29 1 0.950 0.086 0.544 1.0
S S30 1 0.325 0.481 0.412 1.0
S S31 1 0.452 0.679 0.616 1.0
S S32 1 0.571 0.667 0.985 1.0
S S33 1 0.757 0.809 0.331 1.0
S S34 1 0.429 0.167 0.015 1.0
S S35 1 0.755 0.522 0.651 1.0
S S36 1 0.652 0.334 0.387 1.0
S S37 1 0.740 0.019 0.116 1.0
S S38 1 0.178 0.787 0.655 1.0
S S39 1 0.763 0.312 0.867 1.0
S S40 1 0.930 0.662 0.003 1.0
S S41 1 0.443 0.139 0.836 1.0
S S42 1 0.460 0.347 0.054 1.0
S S43 1 0.675 0.981 0.588 1.0
S S44 1 0.550 0.117 0.557 1.0
S S45 1 0.822 0.287 0.345 1.0
S S46 1 0.548 0.179 0.384 1.0
S S47 1 0.207 0.895 0.969 1.0
[/CIF]
| false |
Mn2PH2CO7 | 2.85327 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.594
_cell_length_b 10.175
_cell_length_c 10.345
_cell_angle_alpha 63.512
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2PH2CO7
_chemical_formula_sum 'Mn8 P4 H8 C4 O28'
_cell_volume 621.255
_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
Mn Mn0 1 0.146 0.026 0.116 1.0
Mn Mn1 1 0.354 0.526 0.116 1.0
Mn Mn2 1 0.974 0.267 0.235 1.0
Mn Mn3 1 0.526 0.767 0.235 1.0
Mn Mn4 1 0.474 0.233 0.765 1.0
Mn Mn5 1 0.026 0.733 0.765 1.0
Mn Mn6 1 0.646 0.474 0.884 1.0
Mn Mn7 1 0.854 0.974 0.884 1.0
P P8 1 0.651 0.105 0.102 1.0
P P9 1 0.849 0.605 0.102 1.0
P P10 1 0.151 0.395 0.898 1.0
P P11 1 0.349 0.895 0.898 1.0
H H12 1 0.456 0.221 0.266 1.0
H H13 1 0.378 0.278 0.378 1.0
H H14 1 0.044 0.721 0.266 1.0
H H15 1 0.122 0.778 0.378 1.0
H H16 1 0.878 0.222 0.622 1.0
H H17 1 0.956 0.279 0.734 1.0
H H18 1 0.622 0.722 0.622 1.0
H H19 1 0.544 0.779 0.734 1.0
C C20 1 0.954 0.042 0.541 1.0
C C21 1 0.454 0.458 0.459 1.0
C C22 1 0.546 0.542 0.541 1.0
C C23 1 0.046 0.958 0.459 1.0
O O24 1 0.827 0.015 0.078 1.0
O O25 1 0.099 0.261 0.045 1.0
O O26 1 0.701 0.162 0.214 1.0
O O27 1 0.673 0.515 0.078 1.0
O O28 1 0.090 0.037 0.328 1.0
O O29 1 0.033 0.497 0.157 1.0
O O30 1 0.401 0.761 0.045 1.0
O O31 1 0.349 0.282 0.282 1.0
O O32 1 0.799 0.662 0.214 1.0
O O33 1 0.930 0.179 0.472 1.0
O O34 1 0.410 0.537 0.328 1.0
O O35 1 0.467 0.997 0.157 1.0
O O36 1 0.151 0.782 0.282 1.0
O O37 1 0.430 0.321 0.528 1.0
O O38 1 0.570 0.679 0.472 1.0
O O39 1 0.849 0.218 0.718 1.0
O O40 1 0.533 0.003 0.843 1.0
O O41 1 0.590 0.463 0.672 1.0
O O42 1 0.070 0.821 0.528 1.0
O O43 1 0.201 0.338 0.786 1.0
O O44 1 0.651 0.718 0.718 1.0
O O45 1 0.599 0.239 0.955 1.0
O O46 1 0.967 0.503 0.843 1.0
O O47 1 0.910 0.963 0.672 1.0
O O48 1 0.327 0.485 0.922 1.0
O O49 1 0.299 0.838 0.786 1.0
O O50 1 0.901 0.739 0.955 1.0
O O51 1 0.173 0.985 0.922 1.0
[/CIF]
| false |
BaAsAu | 8.15667 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.581
_cell_length_b 4.581
_cell_length_c 9.168
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAsAu
_chemical_formula_sum 'Ba2 As2 Au2'
_cell_volume 166.616
_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 0.000 0.000 0.500 1.0
Ba Ba1 1 0.000 0.000 0.000 1.0
As As2 1 0.333 0.667 0.250 1.0
As As3 1 0.667 0.333 0.750 1.0
Au Au4 1 0.333 0.667 0.750 1.0
Au Au5 1 0.667 0.333 0.250 1.0
[/CIF]
| false |
PrCu3Pd2 | 8.991753 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.207
_cell_length_b 5.207
_cell_length_c 5.207
_cell_angle_alpha 122.161
_cell_angle_beta 116.454
_cell_angle_gamma 91.273
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu3Pd2
_chemical_formula_sum 'Pr1 Cu3 Pd2'
_cell_volume 100.534
_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
Pr Pr0 1 0.002 0.002 0.000 1.0
Cu Cu1 1 0.620 0.369 0.749 1.0
Cu Cu2 1 0.620 0.871 0.251 1.0
Cu Cu3 1 0.258 0.758 0.500 1.0
Pd Pd4 1 0.623 0.375 0.248 1.0
Pd Pd5 1 0.127 0.375 0.752 1.0
[/CIF]
| false |
V8N | 6.259381 | P4_2/mnm | 136 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.965
_cell_length_b 8.685
_cell_length_c 8.685
_cell_angle_alpha 90.002
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V8N
_chemical_formula_sum 'V16 N2'
_cell_volume 223.658
_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 0.500 0.343 0.657 1.0
V V1 1 0.500 0.657 0.343 1.0
V V2 1 0.000 0.157 0.157 1.0
V V3 1 0.000 0.843 0.843 1.0
V V4 1 0.500 0.887 0.113 1.0
V V5 1 0.500 0.113 0.887 1.0
V V6 1 0.000 0.613 0.613 1.0
V V7 1 0.000 0.387 0.387 1.0
V V8 1 0.500 0.385 0.127 1.0
V V9 1 0.500 0.615 0.873 1.0
V V10 1 0.000 0.115 0.627 1.0
V V11 1 0.000 0.885 0.373 1.0
V V12 1 0.500 0.127 0.385 1.0
V V13 1 0.500 0.873 0.615 1.0
V V14 1 0.000 0.627 0.115 1.0
V V15 1 0.000 0.373 0.885 1.0
N N16 1 0.500 0.500 0.500 1.0
N N17 1 0.000 1.000 0.000 1.0
[/CIF]
| false |
TiVO4 | 3.863876 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.796
_cell_length_b 3.798
_cell_length_c 5.544
_cell_angle_alpha 110.002
_cell_angle_beta 109.966
_cell_angle_gamma 90.003
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVO4
_chemical_formula_sum 'Ti1 V1 O4'
_cell_volume 69.968
_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 0.041 0.541 0.082 1.0
O O1 1 0.459 0.958 0.918 1.0
O O2 1 0.207 0.206 0.412 1.0
O O3 1 0.794 0.794 0.587 1.0
Ti Ti4 1 0.251 0.750 0.500 1.0
V V5 1 1.000 0.002 0.000 1.0
[/CIF]
| false |
Y3Sn | 5.62489 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.439
_cell_length_b 5.439
_cell_length_c 5.439
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Sn
_chemical_formula_sum 'Y3 Sn1'
_cell_volume 113.783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.000 0.000 0.000 1.0
Y Y1 1 0.250 0.250 0.250 1.0
Y Y2 1 0.750 0.750 0.750 1.0
Sn Sn3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
KPb2Cl5 | 4.68123 | Pna2_1 | 33 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.107
_cell_length_b 8.835
_cell_length_c 12.495
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPb2Cl5
_chemical_formula_sum 'K4 Pb8 Cl20'
_cell_volume 894.985
_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 0.529 0.505 0.172 1.0
K K1 1 0.971 0.505 0.672 1.0
K K2 1 0.029 0.005 0.328 1.0
K K3 1 0.471 0.005 0.828 1.0
Pb Pb4 1 0.497 0.015 0.181 1.0
Pb Pb5 1 0.582 0.248 0.497 1.0
Pb Pb6 1 0.918 0.248 0.997 1.0
Pb Pb7 1 0.003 0.015 0.681 1.0
Pb Pb8 1 0.997 0.515 0.319 1.0
Pb Pb9 1 0.082 0.748 0.003 1.0
Pb Pb10 1 0.418 0.748 0.503 1.0
Pb Pb11 1 0.503 0.515 0.819 1.0
Cl Cl12 1 0.547 0.243 0.004 1.0
Cl Cl13 1 0.646 0.732 0.690 1.0
Cl Cl14 1 0.676 0.539 0.410 1.0
Cl Cl15 1 0.655 0.955 0.401 1.0
Cl Cl16 1 0.687 0.262 0.723 1.0
Cl Cl17 1 0.813 0.262 0.223 1.0
Cl Cl18 1 0.845 0.955 0.901 1.0
Cl Cl19 1 0.824 0.539 0.910 1.0
Cl Cl20 1 0.854 0.732 0.190 1.0
Cl Cl21 1 0.953 0.243 0.504 1.0
Cl Cl22 1 0.047 0.743 0.496 1.0
Cl Cl23 1 0.146 0.232 0.810 1.0
Cl Cl24 1 0.155 0.455 0.099 1.0
Cl Cl25 1 0.176 0.039 0.090 1.0
Cl Cl26 1 0.187 0.762 0.777 1.0
Cl Cl27 1 0.313 0.762 0.277 1.0
Cl Cl28 1 0.324 0.039 0.590 1.0
Cl Cl29 1 0.345 0.455 0.599 1.0
Cl Cl30 1 0.354 0.232 0.310 1.0
Cl Cl31 1 0.453 0.743 0.996 1.0
[/CIF]
| false |
Ca(FeO2)2 | 4.2651 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.162
_cell_length_b 7.162
_cell_length_c 9.436
_cell_angle_alpha 55.750
_cell_angle_beta 55.750
_cell_angle_gamma 25.138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca2 Fe4 O8'
_cell_volume 168.009
_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 0.655 0.655 0.829 1.0
Ca Ca1 1 0.345 0.345 0.171 1.0
Fe Fe2 1 0.370 0.370 0.818 1.0
Fe Fe3 1 0.863 0.863 0.469 1.0
Fe Fe4 1 0.137 0.137 0.531 1.0
Fe Fe5 1 0.630 0.630 0.182 1.0
O O6 1 0.134 0.134 0.314 1.0
O O7 1 0.544 0.544 0.693 1.0
O O8 1 0.456 0.456 0.307 1.0
O O9 1 0.866 0.866 0.686 1.0
O O10 1 0.843 0.843 0.992 1.0
O O11 1 0.239 0.239 0.619 1.0
O O12 1 0.157 0.157 0.008 1.0
O O13 1 0.761 0.761 0.381 1.0
[/CIF]
| false |
Pr4S3N2 | 5.516085 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.333
_cell_length_b 10.333
_cell_length_c 12.848
_cell_angle_alpha 52.154
_cell_angle_beta 52.154
_cell_angle_gamma 57.838
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4S3N2
_chemical_formula_sum 'Pr16 S12 N8'
_cell_volume 828.257
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.284 0.367 0.563 1.0
Pr Pr1 1 0.817 0.915 0.025 1.0
Pr Pr2 1 0.917 0.806 0.530 1.0
Pr Pr3 1 0.712 0.635 0.442 1.0
Pr Pr4 1 0.359 0.286 0.062 1.0
Pr Pr5 1 0.387 0.798 0.319 1.0
Pr Pr6 1 0.191 0.572 0.748 1.0
Pr Pr7 1 0.612 0.203 0.689 1.0
Pr Pr8 1 0.799 0.391 0.814 1.0
Pr Pr9 1 0.633 0.722 0.934 1.0
Pr Pr10 1 0.084 0.188 0.478 1.0
Pr Pr11 1 0.582 0.191 0.242 1.0
Pr Pr12 1 0.185 0.079 0.977 1.0
Pr Pr13 1 0.806 0.423 0.257 1.0
Pr Pr14 1 0.427 0.813 0.754 1.0
Pr Pr15 1 0.203 0.607 0.187 1.0
S S16 1 0.908 0.895 0.226 1.0
S S17 1 0.479 0.525 0.251 1.0
S S18 1 0.611 0.113 0.511 1.0
S S19 1 0.885 0.385 0.994 1.0
S S20 1 0.526 0.481 0.746 1.0
S S21 1 0.900 0.907 0.721 1.0
S S22 1 0.097 0.101 0.780 1.0
S S23 1 0.389 0.894 0.490 1.0
S S24 1 0.003 0.495 0.503 1.0
S S25 1 0.100 0.094 0.280 1.0
S S26 1 0.112 0.610 0.005 1.0
S S27 1 0.496 0.998 0.005 1.0
N N28 1 0.703 0.681 0.742 1.0
N N29 1 0.686 0.702 0.244 1.0
N N30 1 0.356 0.808 0.965 1.0
N N31 1 0.321 0.303 0.752 1.0
N N32 1 0.303 0.313 0.260 1.0
N N33 1 0.644 0.185 0.035 1.0
N N34 1 0.186 0.640 0.538 1.0
N N35 1 0.810 0.351 0.466 1.0
[/CIF]
| false |
Na3Pu | 3.492542 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.858
_cell_length_b 7.858
_cell_length_c 5.565
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pu
_chemical_formula_sum 'Na6 Pu2'
_cell_volume 297.604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.161 0.321 0.250 1.0
Na Na1 1 0.679 0.839 0.250 1.0
Na Na2 1 0.161 0.839 0.250 1.0
Na Na3 1 0.839 0.679 0.750 1.0
Na Na4 1 0.321 0.161 0.750 1.0
Na Na5 1 0.839 0.161 0.750 1.0
Pu Pu6 1 0.333 0.667 0.750 1.0
Pu Pu7 1 0.667 0.333 0.250 1.0
[/CIF]
| false |
Ba2Cu(SBr)2 | 4.695549 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.079
_cell_length_b 5.079
_cell_length_c 8.506
_cell_angle_alpha 107.407
_cell_angle_beta 107.407
_cell_angle_gamma 89.995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cu(SBr)2
_chemical_formula_sum 'Ba2 Cu1 S2 Br2'
_cell_volume 198.795
_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 0.650 0.650 0.300 1.0
Ba Ba1 1 0.350 0.350 0.700 1.0
Cu Cu2 1 0.000 0.000 0.000 1.0
S S3 1 0.844 0.844 0.688 1.0
S S4 1 0.156 0.156 0.312 1.0
Br Br5 1 0.500 0.000 0.000 1.0
Br Br6 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
BaCaEuBiO6 | 6.697595 | Pnnn | 48 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.589
_cell_length_b 8.550
_cell_length_c 8.567
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuBiO6
_chemical_formula_sum 'Ba4 Ca4 Eu4 Bi4 O24'
_cell_volume 629.095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.000 0.000 1.0
Ba Ba1 1 0.500 0.500 0.500 1.0
Ba Ba2 1 0.500 0.000 0.500 1.0
Ba Ba3 1 0.000 0.500 0.000 1.0
Ca Ca4 1 0.250 0.250 0.250 1.0
Ca Ca5 1 0.750 0.750 0.250 1.0
Ca Ca6 1 0.750 0.250 0.750 1.0
Ca Ca7 1 0.250 0.750 0.750 1.0
Eu Eu8 1 0.000 0.500 0.500 1.0
Eu Eu9 1 0.500 0.500 0.000 1.0
Eu Eu10 1 0.500 0.000 0.000 1.0
Eu Eu11 1 0.000 0.000 0.500 1.0
Bi Bi12 1 0.750 0.750 0.750 1.0
Bi Bi13 1 0.250 0.250 0.750 1.0
Bi Bi14 1 0.250 0.750 0.250 1.0
Bi Bi15 1 0.750 0.250 0.250 1.0
O O16 1 0.989 0.187 0.292 1.0
O O17 1 0.011 0.813 0.292 1.0
O O18 1 0.011 0.187 0.708 1.0
O O19 1 0.989 0.813 0.708 1.0
O O20 1 0.309 0.989 0.199 1.0
O O21 1 0.309 0.011 0.801 1.0
O O22 1 0.691 0.011 0.199 1.0
O O23 1 0.691 0.989 0.801 1.0
O O24 1 0.217 0.284 0.991 1.0
O O25 1 0.783 0.284 0.009 1.0
O O26 1 0.217 0.716 0.009 1.0
O O27 1 0.783 0.716 0.991 1.0
O O28 1 0.511 0.313 0.208 1.0
O O29 1 0.489 0.687 0.208 1.0
O O30 1 0.489 0.313 0.792 1.0
O O31 1 0.511 0.687 0.792 1.0
O O32 1 0.191 0.511 0.301 1.0
O O33 1 0.191 0.489 0.699 1.0
O O34 1 0.809 0.489 0.301 1.0
O O35 1 0.809 0.511 0.699 1.0
O O36 1 0.283 0.216 0.509 1.0
O O37 1 0.717 0.216 0.491 1.0
O O38 1 0.283 0.784 0.491 1.0
O O39 1 0.717 0.784 0.509 1.0
[/CIF]
| false |
LiEu(WO4)2 | 6.790191 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.321
_cell_length_b 5.321
_cell_length_c 6.792
_cell_angle_alpha 66.938
_cell_angle_beta 66.938
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu(WO4)2
_chemical_formula_sum 'Li1 Eu1 W2 O8'
_cell_volume 160.077
_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 0.875 0.125 0.250 1.0
Eu Eu1 1 0.125 0.875 0.750 1.0
W W2 1 0.375 0.625 0.250 1.0
W W3 1 0.625 0.375 0.750 1.0
O O4 1 0.442 0.776 0.429 1.0
O O5 1 0.129 0.295 0.429 1.0
O O6 1 0.780 0.128 0.925 1.0
O O7 1 0.295 0.447 0.925 1.0
O O8 1 0.553 0.220 0.575 1.0
O O9 1 0.872 0.705 0.575 1.0
O O10 1 0.224 0.871 0.071 1.0
O O11 1 0.705 0.558 0.071 1.0
[/CIF]
| false |
Pr4AlSi5(NO)7 | 4.952027 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.125
_cell_length_b 7.880
_cell_length_c 23.447
_cell_angle_alpha 88.793
_cell_angle_beta 89.556
_cell_angle_gamma 89.778
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4AlSi5(NO)7
_chemical_formula_sum 'Pr12 Al3 Si15 N21 O21'
_cell_volume 946.706
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.989 0.662 0.053 1.0
Pr Pr1 1 0.985 0.337 0.282 1.0
Pr Pr2 1 0.988 0.650 0.389 1.0
Pr Pr3 1 0.981 0.344 0.614 1.0
Pr Pr4 1 1.000 0.665 0.722 1.0
Pr Pr5 1 0.981 0.339 0.947 1.0
Pr Pr6 1 0.981 0.173 0.111 1.0
Pr Pr7 1 0.975 0.169 0.442 1.0
Pr Pr8 1 0.989 0.826 0.221 1.0
Pr Pr9 1 0.989 0.158 0.775 1.0
Pr Pr10 1 0.991 0.827 0.553 1.0
Pr Pr11 1 0.990 0.823 0.886 1.0
Al Al12 1 0.469 0.143 0.215 1.0
Al Al13 1 0.522 0.002 0.999 1.0
Al Al14 1 0.536 0.355 0.382 1.0
Si Si15 1 0.457 0.141 0.546 1.0
Si Si16 1 0.451 0.141 0.879 1.0
Si Si17 1 0.443 0.853 0.120 1.0
Si Si18 1 0.448 0.855 0.455 1.0
Si Si19 1 0.440 0.858 0.786 1.0
Si Si20 1 0.504 0.506 0.167 1.0
Si Si21 1 0.520 0.507 0.501 1.0
Si Si22 1 0.512 0.503 0.832 1.0
Si Si23 1 0.523 0.997 0.333 1.0
Si Si24 1 0.511 1.000 0.668 1.0
Si Si25 1 0.551 0.359 0.049 1.0
Si Si26 1 0.548 0.646 0.620 1.0
Si Si27 1 0.548 0.357 0.714 1.0
Si Si28 1 0.549 0.641 0.285 1.0
Si Si29 1 0.555 0.641 0.952 1.0
N N30 1 0.297 0.667 0.140 1.0
N N31 1 0.308 0.664 0.473 1.0
N N32 1 0.306 0.663 0.807 1.0
N N33 1 0.302 0.921 0.720 1.0
N N34 1 0.327 0.008 0.498 1.0
N N35 1 0.324 0.004 0.833 1.0
N N36 1 0.672 0.502 0.001 1.0
N N37 1 0.677 0.504 0.332 1.0
N N38 1 0.671 0.506 0.669 1.0
N N39 1 0.691 0.583 0.220 1.0
N N40 1 0.696 0.581 0.557 1.0
N N41 1 0.698 0.570 0.888 1.0
N N42 1 0.686 0.416 0.113 1.0
N N43 1 0.707 0.174 0.030 1.0
N N44 1 0.702 0.155 0.359 1.0
N N45 1 0.695 0.169 0.690 1.0
N N46 1 0.703 0.414 0.449 1.0
N N47 1 0.685 0.403 0.780 1.0
N N48 1 0.685 0.835 0.302 1.0
N N49 1 0.685 0.841 0.635 1.0
N N50 1 0.703 0.828 0.969 1.0
O O51 1 0.224 0.361 0.047 1.0
O O52 1 0.221 0.640 0.287 1.0
O O53 1 0.191 0.361 0.378 1.0
O O54 1 0.221 0.358 0.711 1.0
O O55 1 0.221 0.637 0.620 1.0
O O56 1 0.227 0.637 0.954 1.0
O O57 1 0.313 0.077 0.281 1.0
O O58 1 0.317 0.342 0.195 1.0
O O59 1 0.307 0.919 0.058 1.0
O O60 1 0.330 0.337 0.532 1.0
O O61 1 0.323 0.092 0.611 1.0
O O62 1 0.328 0.912 0.388 1.0
O O63 1 0.315 0.098 0.943 1.0
O O64 1 0.321 0.336 0.863 1.0
O O65 1 0.332 1.000 0.165 1.0
O O66 1 0.809 0.133 0.212 1.0
O O67 1 0.778 0.141 0.548 1.0
O O68 1 0.773 0.143 0.881 1.0
O O69 1 0.764 0.865 0.119 1.0
O O70 1 0.772 0.860 0.453 1.0
O O71 1 0.768 0.862 0.787 1.0
[/CIF]
| true |
NaSrSmMnO6 | 4.756557 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.881
_cell_length_b 5.881
_cell_length_c 5.881
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrSmMnO6
_chemical_formula_sum 'Na1 Sr1 Sm1 Mn1 O6'
_cell_volume 143.798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.250 0.250 0.250 1.0
Sr Sr1 1 0.750 0.750 0.750 1.0
Sm Sm2 1 0.500 0.500 0.500 1.0
Mn Mn3 1 0.000 0.000 0.000 1.0
O O4 1 0.772 0.228 0.228 1.0
O O5 1 0.228 0.772 0.772 1.0
O O6 1 0.772 0.228 0.772 1.0
O O7 1 0.228 0.772 0.228 1.0
O O8 1 0.772 0.772 0.228 1.0
O O9 1 0.228 0.228 0.772 1.0
[/CIF]
| false |
Fe2Cu3(CN)12 | 1.72246 | P-4m2 | 115 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.481
_cell_length_b 10.586
_cell_length_c 7.481
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2Cu3(CN)12
_chemical_formula_sum 'Fe2 Cu3 C12 N12'
_cell_volume 592.445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.997 0.000 1.0
Fe Fe1 1 0.500 0.503 0.500 1.0
Cu Cu2 1 0.000 0.501 0.000 1.0
Cu Cu3 1 0.500 0.999 0.500 1.0
Cu Cu4 1 0.500 0.250 0.000 1.0
C C5 1 0.194 0.500 0.808 1.0
C C6 1 0.692 0.000 0.306 1.0
C C7 1 0.000 0.307 0.000 1.0
C C8 1 0.500 0.807 0.500 1.0
C C9 1 0.194 0.500 0.192 1.0
C C10 1 0.692 0.000 0.694 1.0
C C11 1 0.000 0.693 0.000 1.0
C C12 1 0.500 0.193 0.500 1.0
C C13 1 0.806 0.500 0.808 1.0
C C14 1 0.308 0.000 0.306 1.0
C C15 1 0.806 0.500 0.192 1.0
C C16 1 0.308 0.000 0.694 1.0
N N17 1 0.305 0.498 0.698 1.0
N N18 1 0.802 0.002 0.195 1.0
N N19 1 0.000 0.196 0.000 1.0
N N20 1 0.500 0.696 0.500 1.0
N N21 1 0.305 0.498 0.302 1.0
N N22 1 0.802 0.002 0.805 1.0
N N23 1 0.000 0.804 0.000 1.0
N N24 1 0.500 0.304 0.500 1.0
N N25 1 0.695 0.498 0.698 1.0
N N26 1 0.198 0.002 0.195 1.0
N N27 1 0.695 0.498 0.302 1.0
N N28 1 0.198 0.002 0.805 1.0
[/CIF]
| false |
SmGeRu | 9.502687 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.486
_cell_length_b 7.055
_cell_length_c 7.157
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGeRu
_chemical_formula_sum 'Sm4 Ge4 Ru4'
_cell_volume 226.517
_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
Sm Sm0 1 0.250 0.187 0.976 1.0
Sm Sm1 1 0.750 0.813 0.024 1.0
Sm Sm2 1 0.750 0.687 0.524 1.0
Sm Sm3 1 0.250 0.313 0.476 1.0
Ge Ge4 1 0.250 0.891 0.306 1.0
Ge Ge5 1 0.750 0.109 0.694 1.0
Ge Ge6 1 0.750 0.391 0.194 1.0
Ge Ge7 1 0.250 0.609 0.806 1.0
Ru Ru8 1 0.250 0.567 0.151 1.0
Ru Ru9 1 0.750 0.433 0.849 1.0
Ru Ru10 1 0.750 0.067 0.349 1.0
Ru Ru11 1 0.250 0.933 0.651 1.0
[/CIF]
| false |
Ga2CuO4 | 6.022731 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.928
_cell_length_b 5.928
_cell_length_c 28.864
_cell_angle_alpha 89.504
_cell_angle_beta 89.504
_cell_angle_gamma 60.572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuO4
_chemical_formula_sum 'Ga24 Cu12 O48'
_cell_volume 883.347
_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
Ga Ga0 1 0.996 0.996 0.001 1.0
Ga Ga1 1 0.663 0.663 0.167 1.0
Ga Ga2 1 0.171 0.662 0.104 1.0
Ga Ga3 1 0.662 0.171 0.104 1.0
Ga Ga4 1 0.335 0.335 0.022 1.0
Ga Ga5 1 0.329 0.329 0.331 1.0
Ga Ga6 1 0.835 0.332 0.271 1.0
Ga Ga7 1 0.332 0.835 0.271 1.0
Ga Ga8 1 0.001 0.001 0.189 1.0
Ga Ga9 1 0.004 0.004 0.376 1.0
Ga Ga10 1 0.996 0.996 0.499 1.0
Ga Ga11 1 0.500 0.000 0.437 1.0
Ga Ga12 1 0.000 0.500 0.437 1.0
Ga Ga13 1 0.671 0.671 0.543 1.0
Ga Ga14 1 0.662 0.662 0.666 1.0
Ga Ga15 1 0.167 0.667 0.604 1.0
Ga Ga16 1 0.667 0.167 0.604 1.0
Ga Ga17 1 0.338 0.338 0.709 1.0
Ga Ga18 1 0.329 0.329 0.832 1.0
Ga Ga19 1 0.833 0.333 0.771 1.0
Ga Ga20 1 0.333 0.833 0.771 1.0
Ga Ga21 1 0.005 0.005 0.875 1.0
Ga Ga22 1 0.502 0.996 0.937 1.0
Ga Ga23 1 0.996 0.502 0.937 1.0
Cu Cu24 1 0.670 0.670 0.042 1.0
Cu Cu25 1 0.337 0.337 0.209 1.0
Cu Cu26 1 0.172 0.172 0.104 1.0
Cu Cu27 1 0.836 0.836 0.271 1.0
Cu Cu28 1 0.667 0.667 0.354 1.0
Cu Cu29 1 0.500 0.500 0.437 1.0
Cu Cu30 1 0.333 0.333 0.521 1.0
Cu Cu31 1 0.167 0.167 0.604 1.0
Cu Cu32 1 0.000 0.000 0.688 1.0
Cu Cu33 1 0.833 0.833 0.771 1.0
Cu Cu34 1 0.667 0.667 0.854 1.0
Cu Cu35 1 0.502 0.502 0.937 1.0
O O36 1 0.486 0.486 0.064 1.0
O O37 1 0.030 0.491 0.064 1.0
O O38 1 0.337 0.337 0.141 1.0
O O39 1 0.491 0.030 0.064 1.0
O O40 1 0.150 0.150 0.232 1.0
O O41 1 0.836 0.312 0.145 1.0
O O42 1 0.995 0.995 0.066 1.0
O O43 1 0.312 0.836 0.145 1.0
O O44 1 0.699 0.155 0.231 1.0
O O45 1 0.005 0.005 0.312 1.0
O O46 1 0.155 0.699 0.231 1.0
O O47 1 0.842 0.842 0.145 1.0
O O48 1 0.828 0.828 0.399 1.0
O O49 1 0.500 0.985 0.310 1.0
O O50 1 0.661 0.661 0.232 1.0
O O51 1 0.985 0.500 0.310 1.0
O O52 1 0.348 0.835 0.398 1.0
O O53 1 0.673 0.673 0.477 1.0
O O54 1 0.835 0.348 0.398 1.0
O O55 1 0.505 0.505 0.309 1.0
O O56 1 0.495 0.495 0.565 1.0
O O57 1 0.166 0.652 0.477 1.0
O O58 1 0.327 0.327 0.398 1.0
O O59 1 0.652 0.166 0.477 1.0
O O60 1 0.340 0.340 0.643 1.0
O O61 1 0.015 0.501 0.565 1.0
O O62 1 0.172 0.172 0.476 1.0
O O63 1 0.501 0.015 0.565 1.0
O O64 1 0.162 0.162 0.732 1.0
O O65 1 0.832 0.319 0.644 1.0
O O66 1 0.319 0.832 0.644 1.0
O O67 1 0.994 0.994 0.565 1.0
O O68 1 0.007 0.007 0.809 1.0
O O69 1 0.682 0.168 0.731 1.0
O O70 1 0.168 0.682 0.731 1.0
O O71 1 0.838 0.838 0.643 1.0
O O72 1 0.832 0.832 0.898 1.0
O O73 1 0.498 0.986 0.810 1.0
O O74 1 0.660 0.660 0.732 1.0
O O75 1 0.986 0.498 0.810 1.0
O O76 1 0.671 0.671 0.972 1.0
O O77 1 0.344 0.838 0.897 1.0
O O78 1 0.504 0.504 0.810 1.0
O O79 1 0.838 0.344 0.897 1.0
O O80 1 0.166 0.647 0.979 1.0
O O81 1 0.647 0.166 0.979 1.0
O O82 1 0.328 0.328 0.899 1.0
O O83 1 0.176 0.176 0.978 1.0
[/CIF]
| true |
La3MoO7 | 6.182433 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.725
_cell_length_b 7.809
_cell_length_c 11.125
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3MoO7
_chemical_formula_sum 'La12 Mo4 O28'
_cell_volume 671.101
_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 0.528 0.992 0.754 1.0
La La1 1 0.294 0.253 0.467 1.0
La La2 1 0.206 0.747 0.967 1.0
La La3 1 0.706 0.753 0.033 1.0
La La4 1 0.794 0.247 0.533 1.0
La La5 1 0.028 0.508 0.246 1.0
La La6 1 0.472 0.492 0.746 1.0
La La7 1 0.972 0.008 0.254 1.0
La La8 1 0.697 0.747 0.481 1.0
La La9 1 0.197 0.753 0.519 1.0
La La10 1 0.303 0.247 0.019 1.0
La La11 1 0.803 0.253 0.981 1.0
Mo Mo12 1 0.499 1.000 0.249 1.0
Mo Mo13 1 0.999 0.500 0.751 1.0
Mo Mo14 1 0.501 0.500 0.251 1.0
Mo Mo15 1 0.001 0.000 0.749 1.0
O O16 1 0.509 0.240 0.619 1.0
O O17 1 0.009 0.260 0.381 1.0
O O18 1 0.491 0.740 0.881 1.0
O O19 1 0.991 0.760 0.119 1.0
O O20 1 0.536 0.253 0.883 1.0
O O21 1 0.036 0.247 0.117 1.0
O O22 1 0.464 0.753 0.617 1.0
O O23 1 0.964 0.747 0.383 1.0
O O24 1 0.306 0.969 0.370 1.0
O O25 1 0.806 0.531 0.630 1.0
O O26 1 0.694 0.469 0.130 1.0
O O27 1 0.194 0.031 0.870 1.0
O O28 1 0.676 0.035 0.374 1.0
O O29 1 0.176 0.465 0.626 1.0
O O30 1 0.324 0.535 0.126 1.0
O O31 1 0.824 0.965 0.874 1.0
O O32 1 0.578 0.746 0.257 1.0
O O33 1 0.078 0.754 0.743 1.0
O O34 1 0.422 0.246 0.243 1.0
O O35 1 0.922 0.254 0.757 1.0
O O36 1 0.788 0.966 0.630 1.0
O O37 1 0.288 0.534 0.370 1.0
O O38 1 0.367 0.952 0.109 1.0
O O39 1 0.712 0.034 0.130 1.0
O O40 1 0.133 0.048 0.609 1.0
O O41 1 0.633 0.452 0.391 1.0
O O42 1 0.867 0.548 0.891 1.0
O O43 1 0.212 0.466 0.870 1.0
[/CIF]
| false |
K4HfC8O21 | 2.418245 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.898
_cell_length_b 12.188
_cell_length_c 15.903
_cell_angle_alpha 90.000
_cell_angle_beta 94.235
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4HfC8O21
_chemical_formula_sum 'K16 Hf4 C32 O84'
_cell_volume 2106.586
_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 0.105 0.147 0.760 1.0
K K1 1 0.895 0.647 0.740 1.0
K K2 1 0.895 0.853 0.240 1.0
K K3 1 0.105 0.353 0.260 1.0
K K4 1 0.020 0.261 0.014 1.0
K K5 1 0.980 0.761 0.486 1.0
K K6 1 0.980 0.739 0.986 1.0
K K7 1 0.020 0.239 0.514 1.0
K K8 1 0.520 0.443 0.802 1.0
K K9 1 0.480 0.943 0.698 1.0
K K10 1 0.480 0.557 0.198 1.0
K K11 1 0.520 0.057 0.302 1.0
K K12 1 0.396 0.151 0.922 1.0
K K13 1 0.604 0.651 0.578 1.0
K K14 1 0.604 0.849 0.078 1.0
K K15 1 0.396 0.349 0.422 1.0
Hf Hf16 1 0.761 0.150 0.674 1.0
Hf Hf17 1 0.239 0.650 0.826 1.0
Hf Hf18 1 0.239 0.850 0.326 1.0
Hf Hf19 1 0.761 0.350 0.174 1.0
C C20 1 0.686 0.085 0.854 1.0
C C21 1 0.314 0.585 0.646 1.0
C C22 1 0.314 0.915 0.146 1.0
C C23 1 0.686 0.415 0.354 1.0
C C24 1 0.826 0.111 0.864 1.0
C C25 1 0.174 0.611 0.636 1.0
C C26 1 0.174 0.889 0.136 1.0
C C27 1 0.826 0.389 0.364 1.0
C C28 1 0.540 0.143 0.542 1.0
C C29 1 0.460 0.643 0.958 1.0
C C30 1 0.460 0.857 0.458 1.0
C C31 1 0.540 0.357 0.042 1.0
C C32 1 0.653 0.176 0.491 1.0
C C33 1 0.347 0.676 0.009 1.0
C C34 1 0.347 0.824 0.509 1.0
C C35 1 0.653 0.324 0.991 1.0
C C36 1 0.943 0.974 0.621 1.0
C C37 1 0.057 0.474 0.879 1.0
C C38 1 0.057 0.026 0.379 1.0
C C39 1 0.943 0.526 0.121 1.0
C C40 1 0.824 0.909 0.638 1.0
C C41 1 0.176 0.409 0.862 1.0
C C42 1 0.176 0.091 0.362 1.0
C C43 1 0.824 0.591 0.138 1.0
C C44 1 0.883 0.377 0.682 1.0
C C45 1 0.117 0.877 0.818 1.0
C C46 1 0.117 0.623 0.318 1.0
C C47 1 0.883 0.123 0.182 1.0
C C48 1 0.745 0.399 0.692 1.0
C C49 1 0.255 0.899 0.808 1.0
C C50 1 0.255 0.601 0.308 1.0
C C51 1 0.745 0.101 0.192 1.0
O O52 1 0.638 0.101 0.779 1.0
O O53 1 0.362 0.601 0.721 1.0
O O54 1 0.362 0.899 0.221 1.0
O O55 1 0.638 0.399 0.279 1.0
O O56 1 0.866 0.149 0.796 1.0
O O57 1 0.134 0.649 0.704 1.0
O O58 1 0.134 0.851 0.204 1.0
O O59 1 0.866 0.351 0.296 1.0
O O60 1 0.888 0.097 0.932 1.0
O O61 1 0.112 0.597 0.568 1.0
O O62 1 0.112 0.903 0.068 1.0
O O63 1 0.888 0.403 0.432 1.0
O O64 1 0.632 0.052 0.916 1.0
O O65 1 0.368 0.552 0.584 1.0
O O66 1 0.368 0.948 0.084 1.0
O O67 1 0.632 0.448 0.416 1.0
O O68 1 0.569 0.126 0.621 1.0
O O69 1 0.431 0.626 0.879 1.0
O O70 1 0.431 0.874 0.379 1.0
O O71 1 0.569 0.374 0.121 1.0
O O72 1 0.754 0.182 0.540 1.0
O O73 1 0.246 0.682 0.960 1.0
O O74 1 0.246 0.818 0.460 1.0
O O75 1 0.754 0.318 0.040 1.0
O O76 1 0.640 0.195 0.415 1.0
O O77 1 0.360 0.695 0.085 1.0
O O78 1 0.360 0.805 0.585 1.0
O O79 1 0.640 0.305 0.915 1.0
O O80 1 0.436 0.136 0.503 1.0
O O81 1 0.564 0.636 0.997 1.0
O O82 1 0.564 0.864 0.497 1.0
O O83 1 0.436 0.364 0.003 1.0
O O84 1 0.933 0.078 0.637 1.0
O O85 1 0.067 0.578 0.863 1.0
O O86 1 0.067 0.922 0.363 1.0
O O87 1 0.933 0.422 0.137 1.0
O O88 1 0.739 0.971 0.665 1.0
O O89 1 0.261 0.471 0.835 1.0
O O90 1 0.261 0.029 0.335 1.0
O O91 1 0.739 0.529 0.165 1.0
O O92 1 0.817 0.808 0.628 1.0
O O93 1 0.183 0.308 0.872 1.0
O O94 1 0.183 0.192 0.372 1.0
O O95 1 0.817 0.692 0.128 1.0
O O96 1 0.034 0.929 0.595 1.0
O O97 1 0.966 0.429 0.905 1.0
O O98 1 0.966 0.071 0.405 1.0
O O99 1 0.034 0.571 0.095 1.0
O O100 1 0.905 0.275 0.665 1.0
O O101 1 0.095 0.775 0.835 1.0
O O102 1 0.095 0.725 0.335 1.0
O O103 1 0.905 0.225 0.165 1.0
O O104 1 0.680 0.310 0.696 1.0
O O105 1 0.320 0.810 0.804 1.0
O O106 1 0.320 0.690 0.304 1.0
O O107 1 0.680 0.190 0.196 1.0
O O108 1 0.704 0.494 0.697 1.0
O O109 1 0.296 0.994 0.803 1.0
O O110 1 0.296 0.506 0.303 1.0
O O111 1 0.704 0.006 0.197 1.0
O O112 1 0.960 0.451 0.690 1.0
O O113 1 0.040 0.951 0.810 1.0
O O114 1 0.040 0.549 0.310 1.0
O O115 1 0.960 0.049 0.190 1.0
O O116 1 0.191 0.055 0.001 1.0
O O117 1 0.809 0.555 0.499 1.0
O O118 1 0.809 0.945 0.999 1.0
O O119 1 0.191 0.445 0.501 1.0
O O120 1 0.236 0.311 0.663 1.0
O O121 1 0.764 0.811 0.837 1.0
O O122 1 0.764 0.689 0.337 1.0
O O123 1 0.236 0.189 0.163 1.0
O O124 1 0.263 0.104 0.587 1.0
O O125 1 0.737 0.604 0.913 1.0
O O126 1 0.737 0.896 0.413 1.0
O O127 1 0.263 0.396 0.087 1.0
O O128 1 0.329 0.276 0.704 1.0
O O129 1 0.671 0.776 0.796 1.0
O O130 1 0.671 0.724 0.296 1.0
O O131 1 0.329 0.224 0.204 1.0
O O132 1 0.461 0.393 0.599 1.0
O O133 1 0.539 0.893 0.901 1.0
O O134 1 0.539 0.607 0.401 1.0
O O135 1 0.461 0.107 0.099 1.0
[/CIF]
| true |
In5(GeN3)3 | 6.142626 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.846
_cell_length_b 11.261
_cell_length_c 16.132
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 135.859
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5(GeN3)3
_chemical_formula_sum 'In20 Ge12 N36'
_cell_volume 992.730
_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
In In0 1 0.000 0.545 0.840 1.0
In In1 1 0.000 0.455 0.160 1.0
In In2 1 0.000 0.955 0.340 1.0
In In3 1 0.000 0.045 0.660 1.0
In In4 1 0.385 0.019 0.845 1.0
In In5 1 0.385 0.366 0.155 1.0
In In6 1 0.385 0.866 0.345 1.0
In In7 1 0.385 0.519 0.655 1.0
In In8 1 0.615 0.981 0.155 1.0
In In9 1 0.615 0.634 0.845 1.0
In In10 1 0.615 0.134 0.655 1.0
In In11 1 0.615 0.481 0.345 1.0
In In12 1 0.000 0.505 0.601 1.0
In In13 1 0.000 0.495 0.399 1.0
In In14 1 0.000 0.995 0.101 1.0
In In15 1 0.000 0.005 0.899 1.0
In In16 1 0.606 0.303 0.000 1.0
In In17 1 0.606 0.803 0.500 1.0
In In18 1 0.394 0.697 0.000 1.0
In In19 1 0.394 0.197 0.500 1.0
Ge Ge20 1 0.000 0.770 0.001 1.0
Ge Ge21 1 0.000 0.230 0.999 1.0
Ge Ge22 1 0.000 0.730 0.501 1.0
Ge Ge23 1 0.000 0.270 0.499 1.0
Ge Ge24 1 0.000 0.261 0.783 1.0
Ge Ge25 1 0.000 0.739 0.217 1.0
Ge Ge26 1 0.000 0.239 0.283 1.0
Ge Ge27 1 0.000 0.761 0.717 1.0
Ge Ge28 1 0.500 0.823 0.750 1.0
Ge Ge29 1 0.500 0.677 0.250 1.0
Ge Ge30 1 0.500 0.177 0.250 1.0
Ge Ge31 1 0.500 0.323 0.750 1.0
N N32 1 0.000 0.411 0.730 1.0
N N33 1 0.000 0.589 0.270 1.0
N N34 1 0.000 0.089 0.230 1.0
N N35 1 0.000 0.911 0.770 1.0
N N36 1 0.000 0.197 0.887 1.0
N N37 1 0.000 0.803 0.113 1.0
N N38 1 0.000 0.303 0.387 1.0
N N39 1 0.000 0.697 0.613 1.0
N N40 1 0.000 0.612 0.971 1.0
N N41 1 0.000 0.388 0.029 1.0
N N42 1 0.000 0.888 0.471 1.0
N N43 1 0.000 0.112 0.529 1.0
N N44 1 0.746 0.558 0.772 1.0
N N45 1 0.746 0.188 0.228 1.0
N N46 1 0.746 0.688 0.272 1.0
N N47 1 0.746 0.058 0.728 1.0
N N48 1 0.254 0.442 0.228 1.0
N N49 1 0.254 0.812 0.772 1.0
N N50 1 0.254 0.312 0.728 1.0
N N51 1 0.254 0.942 0.272 1.0
N N52 1 0.584 0.279 0.847 1.0
N N53 1 0.584 0.305 0.153 1.0
N N54 1 0.584 0.805 0.347 1.0
N N55 1 0.584 0.779 0.653 1.0
N N56 1 0.416 0.721 0.153 1.0
N N57 1 0.416 0.695 0.847 1.0
N N58 1 0.416 0.195 0.653 1.0
N N59 1 0.416 0.221 0.347 1.0
N N60 1 0.258 0.003 0.964 1.0
N N61 1 0.258 0.255 0.036 1.0
N N62 1 0.258 0.755 0.464 1.0
N N63 1 0.258 0.503 0.536 1.0
N N64 1 0.742 0.997 0.036 1.0
N N65 1 0.742 0.745 0.964 1.0
N N66 1 0.742 0.245 0.536 1.0
N N67 1 0.742 0.497 0.464 1.0
[/CIF]
| true |
Sm2Ga3(Fe7C)2 | 8.034044 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.517
_cell_length_b 6.517
_cell_length_c 6.513
_cell_angle_alpha 83.853
_cell_angle_beta 83.853
_cell_angle_gamma 83.372
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga3(Fe7C)2
_chemical_formula_sum 'Sm2 Ga3 Fe14 C2'
_cell_volume 271.948
_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
Sm Sm0 1 0.652 0.652 0.663 1.0
Sm Sm1 1 0.348 0.348 0.337 1.0
Ga Ga2 1 0.000 0.000 0.500 1.0
Ga Ga3 1 0.000 0.500 0.000 1.0
Ga Ga4 1 0.500 0.000 0.000 1.0
Fe Fe5 1 0.908 0.908 0.905 1.0
Fe Fe6 1 0.092 0.092 0.095 1.0
Fe Fe7 1 0.344 0.344 0.848 1.0
Fe Fe8 1 0.346 0.851 0.343 1.0
Fe Fe9 1 0.851 0.346 0.343 1.0
Fe Fe10 1 0.656 0.656 0.152 1.0
Fe Fe11 1 0.654 0.149 0.657 1.0
Fe Fe12 1 0.149 0.654 0.657 1.0
Fe Fe13 1 0.288 0.712 0.000 1.0
Fe Fe14 1 0.714 0.999 0.286 1.0
Fe Fe15 1 0.001 0.286 0.714 1.0
Fe Fe16 1 0.286 0.001 0.714 1.0
Fe Fe17 1 0.999 0.714 0.286 1.0
Fe Fe18 1 0.712 0.288 0.000 1.0
C C19 1 0.500 0.000 0.500 1.0
C C20 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Ca3Fe4(WO4)6 | 5.094972 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.365
_cell_length_b 8.731
_cell_length_c 10.590
_cell_angle_alpha 105.039
_cell_angle_beta 106.046
_cell_angle_gamma 103.568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Fe4(WO4)6
_chemical_formula_sum 'Ca3 Fe4 W6 O24'
_cell_volume 596.637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.500 0.500 1.0
Ca Ca1 1 0.292 0.299 0.793 1.0
Ca Ca2 1 0.708 0.701 0.207 1.0
Fe Fe3 1 0.376 0.960 0.601 1.0
Fe Fe4 1 0.624 0.040 0.399 1.0
Fe Fe5 1 0.045 0.216 0.017 1.0
Fe Fe6 1 0.955 0.784 0.983 1.0
W W7 1 0.782 0.332 0.730 1.0
W W8 1 0.218 0.668 0.270 1.0
W W9 1 0.894 0.913 0.674 1.0
W W10 1 0.392 0.741 0.867 1.0
W W11 1 0.106 0.087 0.326 1.0
W W12 1 0.608 0.259 0.133 1.0
O O13 1 0.856 0.697 0.585 1.0
O O14 1 0.144 0.303 0.415 1.0
O O15 1 0.246 0.531 0.735 1.0
O O16 1 0.754 0.469 0.265 1.0
O O17 1 0.787 0.283 0.544 1.0
O O18 1 0.213 0.717 0.456 1.0
O O19 1 0.676 0.966 0.587 1.0
O O20 1 0.324 0.034 0.413 1.0
O O21 1 0.621 0.733 0.988 1.0
O O22 1 0.379 0.267 0.012 1.0
O O23 1 0.485 0.779 0.292 1.0
O O24 1 0.515 0.221 0.708 1.0
O O25 1 0.122 0.024 0.653 1.0
O O26 1 0.070 0.057 0.143 1.0
O O27 1 0.930 0.943 0.857 1.0
O O28 1 0.560 0.121 0.228 1.0
O O29 1 0.440 0.879 0.772 1.0
O O30 1 0.173 0.451 0.159 1.0
O O31 1 0.827 0.549 0.841 1.0
O O32 1 0.992 0.265 0.826 1.0
O O33 1 0.008 0.735 0.174 1.0
O O34 1 0.240 0.799 0.964 1.0
O O35 1 0.760 0.201 0.036 1.0
O O36 1 0.878 0.976 0.347 1.0
[/CIF]
| false |
NbO2 | 5.74875 | I4_1/a | 88 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.040
_cell_length_b 7.544
_cell_length_c 7.543
_cell_angle_alpha 80.773
_cell_angle_beta 66.402
_cell_angle_gamma 66.393
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb8 O16'
_cell_volume 288.633
_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
Nb Nb0 1 0.234 0.754 0.730 1.0
Nb Nb1 1 0.791 0.730 0.247 1.0
Nb Nb2 1 0.214 0.770 0.253 1.0
Nb Nb3 1 0.717 0.247 0.270 1.0
Nb Nb4 1 0.237 0.230 0.747 1.0
Nb Nb5 1 0.288 0.253 0.230 1.0
Nb Nb6 1 0.767 0.270 0.753 1.0
Nb Nb7 1 0.771 0.747 0.770 1.0
O O8 1 0.129 0.526 0.744 1.0
O O9 1 0.605 0.026 0.244 1.0
O O10 1 0.411 0.950 0.746 1.0
O O11 1 0.399 0.474 0.255 1.0
O O12 1 0.905 0.244 0.974 1.0
O O13 1 0.597 0.746 0.050 1.0
O O14 1 0.393 0.254 0.950 1.0
O O15 1 0.875 0.974 0.755 1.0
O O16 1 0.124 0.755 0.026 1.0
O O17 1 0.100 0.256 0.526 1.0
O O18 1 0.612 0.246 0.550 1.0
O O19 1 0.897 0.450 0.246 1.0
O O20 1 0.881 0.745 0.474 1.0
O O21 1 0.593 0.550 0.754 1.0
O O22 1 0.108 0.050 0.254 1.0
O O23 1 0.407 0.754 0.450 1.0
[/CIF]
| false |
BeGePt2 | 0.810025 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.606
_cell_length_b 11.606
_cell_length_c 11.606
_cell_angle_alpha 134.696
_cell_angle_beta 115.561
_cell_angle_gamma 82.252
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGePt2
_chemical_formula_sum 'Be1 Ge1 Pt2'
_cell_volume 967.225
_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
Be Be0 1 0.000 0.000 0.000 1.0
Ge Ge1 1 0.000 0.500 0.500 1.0
Pt Pt2 1 0.000 0.244 0.244 1.0
Pt Pt3 1 0.000 0.756 0.756 1.0
[/CIF]
| false |
Ba5Y3F19 | 4.221377 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.243
_cell_length_b 11.697
_cell_length_c 11.838
_cell_angle_alpha 84.259
_cell_angle_beta 69.737
_cell_angle_gamma 74.958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Y3F19
_chemical_formula_sum 'Ba10 Y6 F38'
_cell_volume 1034.015
_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 0.282 0.462 0.480 1.0
Ba Ba1 1 0.259 0.172 0.274 1.0
Ba Ba2 1 0.270 0.669 0.806 1.0
Ba Ba3 1 0.571 0.719 0.173 1.0
Ba Ba4 1 0.948 0.815 0.323 1.0
Ba Ba5 1 0.052 0.185 0.677 1.0
Ba Ba6 1 0.429 0.281 0.827 1.0
Ba Ba7 1 0.730 0.331 0.194 1.0
Ba Ba8 1 0.741 0.828 0.726 1.0
Ba Ba9 1 0.718 0.538 0.520 1.0
Y Y10 1 0.161 0.517 0.165 1.0
Y Y11 1 0.742 0.003 0.013 1.0
Y Y12 1 0.664 0.162 0.486 1.0
Y Y13 1 0.336 0.838 0.514 1.0
Y Y14 1 0.258 0.997 0.987 1.0
Y Y15 1 0.839 0.483 0.835 1.0
F F16 1 0.280 0.664 0.159 1.0
F F17 1 0.271 0.487 0.970 1.0
F F18 1 0.087 0.853 0.667 1.0
F F19 1 0.044 0.558 0.359 1.0
F F20 1 0.019 0.377 0.213 1.0
F F21 1 0.364 0.392 0.229 1.0
F F22 1 0.612 0.178 0.091 1.0
F F23 1 0.203 0.178 0.051 1.0
F F24 1 0.354 0.648 0.562 1.0
F F25 1 0.500 0.000 0.000 1.0
F F26 1 0.000 0.000 0.000 1.0
F F27 1 0.134 0.289 0.464 1.0
F F28 1 0.542 0.182 0.346 1.0
F F29 1 0.682 0.920 0.191 1.0
F F30 1 0.199 0.934 0.173 1.0
F F31 1 0.439 0.464 0.693 1.0
F F32 1 0.389 0.238 0.608 1.0
F F33 1 0.748 0.204 0.628 1.0
F F34 1 0.928 0.659 0.162 1.0
F F35 1 0.260 0.029 0.485 1.0
F F36 1 0.740 0.971 0.515 1.0
F F37 1 0.072 0.341 0.838 1.0
F F38 1 0.252 0.796 0.372 1.0
F F39 1 0.611 0.762 0.392 1.0
F F40 1 0.561 0.536 0.307 1.0
F F41 1 0.801 0.066 0.827 1.0
F F42 1 0.318 0.080 0.809 1.0
F F43 1 0.458 0.818 0.654 1.0
F F44 1 0.866 0.711 0.536 1.0
F F45 1 0.646 0.352 0.438 1.0
F F46 1 0.797 0.822 0.949 1.0
F F47 1 0.388 0.822 0.909 1.0
F F48 1 0.636 0.608 0.771 1.0
F F49 1 0.981 0.623 0.787 1.0
F F50 1 0.956 0.442 0.641 1.0
F F51 1 0.913 0.147 0.333 1.0
F F52 1 0.729 0.513 0.030 1.0
F F53 1 0.720 0.336 0.841 1.0
[/CIF]
| false |
Sr2MgCu(IO)2 | 4.141816 | I4mm | 107 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.049
_cell_length_b 4.049
_cell_length_c 13.725
_cell_angle_alpha 98.482
_cell_angle_beta 98.482
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgCu(IO)2
_chemical_formula_sum 'Sr2 Mg1 Cu1 I2 O2'
_cell_volume 220.065
_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 0.444 0.444 0.889 1.0
Sr Sr1 1 0.566 0.566 0.131 1.0
Mg Mg2 1 0.264 0.264 0.527 1.0
Cu Cu3 1 0.005 0.005 0.010 1.0
I I4 1 0.137 0.137 0.274 1.0
I I5 1 0.874 0.874 0.747 1.0
O O6 1 0.505 0.005 0.011 1.0
O O7 1 0.005 0.505 0.011 1.0
[/CIF]
| false |
Te2Mo2W(SeS)2 | 4.694403 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.352
_cell_length_b 3.352
_cell_length_c 31.007
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2W(SeS)2
_chemical_formula_sum 'Te2 Mo2 W1 Se2 S2'
_cell_volume 301.719
_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
Te Te0 1 0.333 0.667 0.517 1.0
Te Te1 1 0.333 0.667 0.640 1.0
Mo Mo2 1 0.000 0.000 0.116 1.0
Mo Mo3 1 0.333 0.667 0.347 1.0
W W4 1 0.000 0.000 0.578 1.0
Se Se5 1 0.000 0.000 0.401 1.0
Se Se6 1 0.000 0.000 0.293 1.0
S S7 1 0.333 0.667 0.067 1.0
S S8 1 0.333 0.667 0.165 1.0
[/CIF]
| false |
Sr3SbN3 | 4.797468 | P6_3/m | 176 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.012
_cell_length_b 8.012
_cell_length_c 5.313
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3SbN3
_chemical_formula_sum 'Sr6 Sb2 N6'
_cell_volume 295.344
_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 0.900 0.642 0.250 1.0
Sr Sr1 1 0.741 0.100 0.250 1.0
Sr Sr2 1 0.358 0.259 0.250 1.0
Sr Sr3 1 0.100 0.358 0.750 1.0
Sr Sr4 1 0.259 0.900 0.750 1.0
Sr Sr5 1 0.642 0.741 0.750 1.0
Sb Sb6 1 0.667 0.333 0.750 1.0
Sb Sb7 1 0.333 0.667 0.250 1.0
N N8 1 0.895 0.620 0.750 1.0
N N9 1 0.726 0.105 0.750 1.0
N N10 1 0.380 0.274 0.750 1.0
N N11 1 0.105 0.380 0.250 1.0
N N12 1 0.274 0.895 0.250 1.0
N N13 1 0.620 0.726 0.250 1.0
[/CIF]
| false |
LiTiMn3O8 | 3.809108 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.970
_cell_length_b 6.047
_cell_length_c 14.436
_cell_angle_alpha 90.106
_cell_angle_beta 91.560
_cell_angle_gamma 119.213
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiMn3O8
_chemical_formula_sum 'Li3 Ti3 Mn9 O24'
_cell_volume 454.620
_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 0.334 0.162 0.665 1.0
Li Li1 1 0.666 0.838 0.335 1.0
Li Li2 1 0.500 0.500 0.000 1.0
Ti Ti3 1 0.173 0.350 0.332 1.0
Ti Ti4 1 0.500 0.000 0.000 1.0
Ti Ti5 1 0.827 0.650 0.668 1.0
Mn Mn6 1 0.500 0.500 0.500 1.0
Mn Mn7 1 0.843 0.183 0.164 1.0
Mn Mn8 1 0.000 0.000 0.000 1.0
Mn Mn9 1 0.671 0.844 0.832 1.0
Mn Mn10 1 0.157 0.817 0.836 1.0
Mn Mn11 1 0.341 0.673 0.665 1.0
Mn Mn12 1 0.000 0.500 0.500 1.0
Mn Mn13 1 0.659 0.327 0.335 1.0
Mn Mn14 1 0.329 0.156 0.168 1.0
O O15 1 0.651 0.366 0.587 1.0
O O16 1 0.179 0.291 0.081 1.0
O O17 1 0.362 0.215 0.412 1.0
O O18 1 0.811 0.124 0.921 1.0
O O19 1 0.024 0.053 0.242 1.0
O O20 1 0.492 0.959 0.747 1.0
O O21 1 0.189 0.876 0.079 1.0
O O22 1 0.701 0.886 0.076 1.0
O O23 1 0.638 0.785 0.588 1.0
O O24 1 0.141 0.788 0.590 1.0
O O25 1 0.821 0.709 0.919 1.0
O O26 1 0.371 0.714 0.910 1.0
O O27 1 0.349 0.634 0.413 1.0
O O28 1 0.799 0.615 0.423 1.0
O O29 1 0.521 0.548 0.745 1.0
O O30 1 0.036 0.546 0.741 1.0
O O31 1 0.964 0.454 0.259 1.0
O O32 1 0.479 0.452 0.255 1.0
O O33 1 0.201 0.385 0.577 1.0
O O34 1 0.629 0.286 0.090 1.0
O O35 1 0.859 0.212 0.410 1.0
O O36 1 0.299 0.114 0.924 1.0
O O37 1 0.508 0.041 0.253 1.0
O O38 1 0.976 0.947 0.758 1.0
[/CIF]
| false |
K2CrAuF6 | 4.366435 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.191
_cell_length_b 6.191
_cell_length_c 6.191
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CrAuF6
_chemical_formula_sum 'K2 Cr1 Au1 F6'
_cell_volume 167.768
_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 0.250 0.250 0.250 1.0
K K1 1 0.750 0.750 0.750 1.0
Cr Cr2 1 0.000 0.000 0.000 1.0
Au Au3 1 0.500 0.500 0.500 1.0
F F4 1 0.221 0.779 0.221 1.0
F F5 1 0.779 0.779 0.221 1.0
F F6 1 0.779 0.221 0.779 1.0
F F7 1 0.779 0.221 0.221 1.0
F F8 1 0.221 0.779 0.779 1.0
F F9 1 0.221 0.221 0.779 1.0
[/CIF]
| false |
CuSi4P3 | 2.976067 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.769
_cell_length_b 11.769
_cell_length_c 11.769
_cell_angle_alpha 18.935
_cell_angle_beta 18.935
_cell_angle_gamma 18.935
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSi4P3
_chemical_formula_sum 'Cu1 Si4 P3'
_cell_volume 149.986
_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
Cu Cu0 1 0.994 0.994 0.994 1.0
Si Si1 1 0.751 0.751 0.751 1.0
Si Si2 1 0.498 0.498 0.498 1.0
Si Si3 1 0.250 0.250 0.250 1.0
Si Si4 1 0.063 0.063 0.063 1.0
P P5 1 0.816 0.816 0.816 1.0
P P6 1 0.563 0.563 0.563 1.0
P P7 1 0.314 0.314 0.314 1.0
[/CIF]
| false |
Li3Mg2Fe19O32 | 4.426315 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.996
_cell_length_b 5.996
_cell_length_c 19.976
_cell_angle_alpha 81.705
_cell_angle_beta 81.705
_cell_angle_gamma 60.496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mg2Fe19O32
_chemical_formula_sum 'Li3 Mg2 Fe19 O32'
_cell_volume 616.175
_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 0.871 0.871 0.377 1.0
Li Li1 1 0.123 0.123 0.625 1.0
Li Li2 1 0.373 0.373 0.874 1.0
Mg Mg3 1 0.158 0.158 0.027 1.0
Mg Mg4 1 0.399 0.399 0.285 1.0
Fe Fe5 1 0.623 0.623 0.126 1.0
Fe Fe6 1 0.499 0.499 0.999 1.0
Fe Fe7 1 0.093 0.093 0.223 1.0
Fe Fe8 1 0.128 0.625 0.126 1.0
Fe Fe9 1 0.625 0.128 0.126 1.0
Fe Fe10 1 0.749 0.749 0.257 1.0
Fe Fe11 1 0.349 0.349 0.471 1.0
Fe Fe12 1 0.624 0.123 0.625 1.0
Fe Fe13 1 0.376 0.873 0.377 1.0
Fe Fe14 1 0.873 0.376 0.377 1.0
Fe Fe15 1 0.123 0.624 0.625 1.0
Fe Fe16 1 0.646 0.646 0.532 1.0
Fe Fe17 1 0.997 0.997 0.500 1.0
Fe Fe18 1 0.250 0.250 0.749 1.0
Fe Fe19 1 0.600 0.600 0.720 1.0
Fe Fe20 1 0.880 0.373 0.874 1.0
Fe Fe21 1 0.373 0.880 0.874 1.0
Fe Fe22 1 0.899 0.899 0.778 1.0
Fe Fe23 1 0.850 0.850 0.968 1.0
O O24 1 0.326 0.785 0.066 1.0
O O25 1 0.785 0.326 0.066 1.0
O O26 1 0.439 0.439 0.182 1.0
O O27 1 0.325 0.325 0.066 1.0
O O28 1 0.570 0.570 0.317 1.0
O O29 1 0.062 0.062 0.318 1.0
O O30 1 0.928 0.928 0.186 1.0
O O31 1 0.812 0.812 0.069 1.0
O O32 1 0.185 0.705 0.438 1.0
O O33 1 0.927 0.458 0.185 1.0
O O34 1 0.705 0.185 0.438 1.0
O O35 1 0.458 0.927 0.185 1.0
O O36 1 0.030 0.562 0.314 1.0
O O37 1 0.562 0.030 0.314 1.0
O O38 1 0.817 0.817 0.565 1.0
O O39 1 0.681 0.681 0.435 1.0
O O40 1 0.315 0.315 0.568 1.0
O O41 1 0.179 0.179 0.437 1.0
O O42 1 0.434 0.957 0.688 1.0
O O43 1 0.957 0.434 0.688 1.0
O O44 1 0.064 0.543 0.812 1.0
O O45 1 0.814 0.287 0.563 1.0
O O46 1 0.543 0.064 0.812 1.0
O O47 1 0.287 0.814 0.563 1.0
O O48 1 0.183 0.183 0.928 1.0
O O49 1 0.932 0.932 0.681 1.0
O O50 1 0.068 0.068 0.813 1.0
O O51 1 0.566 0.566 0.818 1.0
O O52 1 0.430 0.430 0.686 1.0
O O53 1 0.680 0.680 0.937 1.0
O O54 1 0.208 0.686 0.939 1.0
O O55 1 0.686 0.208 0.939 1.0
[/CIF]
| true |
Ca2TaNiO6 | 5.814442 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.457
_cell_length_b 5.633
_cell_length_c 7.729
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 88.329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaNiO6
_chemical_formula_sum 'Ca4 Ta2 Ni2 O12'
_cell_volume 237.492
_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 0.024 0.957 0.250 1.0
Ca Ca1 1 0.491 0.433 0.250 1.0
Ca Ca2 1 0.509 0.567 0.750 1.0
Ca Ca3 1 0.976 0.043 0.750 1.0
Ta Ta4 1 0.000 0.500 0.000 1.0
Ta Ta5 1 0.000 0.500 0.500 1.0
Ni Ni6 1 0.500 0.000 0.000 1.0
Ni Ni7 1 0.500 0.000 0.500 1.0
O O8 1 0.796 0.792 0.547 1.0
O O9 1 0.288 0.698 0.456 1.0
O O10 1 0.204 0.208 0.453 1.0
O O11 1 0.712 0.302 0.956 1.0
O O12 1 0.090 0.474 0.750 1.0
O O13 1 0.712 0.302 0.544 1.0
O O14 1 0.288 0.698 0.044 1.0
O O15 1 0.796 0.792 0.953 1.0
O O16 1 0.596 0.026 0.250 1.0
O O17 1 0.204 0.208 0.047 1.0
O O18 1 0.404 0.974 0.750 1.0
O O19 1 0.910 0.526 0.250 1.0
[/CIF]
| false |
RbMg6Cr | 2.185946 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.242
_cell_length_b 6.883
_cell_length_c 6.886
_cell_angle_alpha 119.985
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg6Cr
_chemical_formula_sum 'Rb1 Mg6 Cr1'
_cell_volume 215.202
_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 0.500 0.635 0.269 1.0
Mg Mg1 1 1.000 0.361 0.177 1.0
Mg Mg2 1 1.000 0.816 0.177 1.0
Mg Mg3 1 0.000 0.330 0.659 1.0
Mg Mg4 1 0.500 0.207 0.856 1.0
Mg Mg5 1 0.500 0.649 0.856 1.0
Mg Mg6 1 0.500 0.164 0.328 1.0
Rb Rb7 1 0.000 0.839 0.677 1.0
[/CIF]
| false |
LiMn2(PO4)2 | 3.442214 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.591
_cell_length_b 9.068
_cell_length_c 8.593
_cell_angle_alpha 104.672
_cell_angle_beta 80.456
_cell_angle_gamma 74.924
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(PO4)2
_chemical_formula_sum 'Li6 Mn12 P12 O48'
_cell_volume 887.894
_cell_formula_units_Z 6
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 0.121 0.870 0.011 1.0
Li Li1 1 0.238 0.263 0.494 1.0
Li Li2 1 0.392 0.618 0.992 1.0
Li Li3 1 0.501 0.998 0.498 1.0
Li Li4 1 0.762 0.737 0.509 1.0
Li Li5 1 0.863 0.141 0.988 1.0
Mn Mn6 1 0.040 0.897 0.616 1.0
Mn Mn7 1 0.233 0.488 0.277 1.0
Mn Mn8 1 0.130 0.488 0.933 1.0
Mn Mn9 1 0.369 0.014 0.064 1.0
Mn Mn10 1 0.462 0.602 0.380 1.0
Mn Mn11 1 0.262 0.011 0.724 1.0
Mn Mn12 1 0.737 0.990 0.275 1.0
Mn Mn13 1 0.542 0.395 0.614 1.0
Mn Mn14 1 0.630 0.991 0.934 1.0
Mn Mn15 1 0.870 0.516 0.067 1.0
Mn Mn16 1 0.764 0.508 0.732 1.0
Mn Mn17 1 0.960 0.103 0.383 1.0
P P18 1 0.109 0.227 0.126 1.0
P P19 1 0.249 0.872 0.340 1.0
P P20 1 0.021 0.266 0.705 1.0
P P21 1 0.254 0.625 0.659 1.0
P P22 1 0.605 0.740 0.129 1.0
P P23 1 0.479 0.230 0.293 1.0
P P24 1 0.521 0.770 0.707 1.0
P P25 1 0.393 0.268 0.870 1.0
P P26 1 0.749 0.377 0.343 1.0
P P27 1 0.979 0.734 0.296 1.0
P P28 1 0.752 0.121 0.655 1.0
P P29 1 0.890 0.772 0.875 1.0
O O30 1 0.043 0.352 0.053 1.0
O O31 1 0.116 0.925 0.405 1.0
O O32 1 0.097 0.635 0.174 1.0
O O33 1 0.033 0.124 0.173 1.0
O O34 1 0.278 0.880 0.160 1.0
O O35 1 0.006 0.258 0.527 1.0
O O36 1 0.153 0.307 0.272 1.0
O O37 1 0.294 0.982 0.463 1.0
O O38 1 0.285 0.390 0.004 1.0
O O39 1 0.201 0.805 0.670 1.0
O O40 1 0.298 0.691 0.327 1.0
O O41 1 0.213 0.510 0.537 1.0
O O42 1 0.119 0.338 0.722 1.0
O O43 1 0.547 0.860 0.041 1.0
O O44 1 0.062 0.099 0.736 1.0
O O45 1 0.223 0.621 0.841 1.0
O O46 1 0.518 0.653 0.175 1.0
O O47 1 0.431 0.398 0.272 1.0
O O48 1 0.402 0.864 0.829 1.0
O O49 1 0.387 0.578 0.597 1.0
O O50 1 0.385 0.150 0.277 1.0
O O51 1 0.504 0.767 0.530 1.0
O O52 1 0.634 0.835 0.283 1.0
O O53 1 0.787 0.901 0.016 1.0
O O54 1 0.213 0.100 0.985 1.0
O O55 1 0.363 0.169 0.718 1.0
O O56 1 0.497 0.231 0.469 1.0
O O57 1 0.614 0.852 0.724 1.0
O O58 1 0.616 0.422 0.400 1.0
O O59 1 0.598 0.133 0.171 1.0
O O60 1 0.566 0.602 0.733 1.0
O O61 1 0.464 0.375 0.822 1.0
O O62 1 0.787 0.385 0.164 1.0
O O63 1 0.938 0.900 0.262 1.0
O O64 1 0.458 0.150 0.953 1.0
O O65 1 0.881 0.660 0.278 1.0
O O66 1 0.787 0.491 0.473 1.0
O O67 1 0.701 0.301 0.671 1.0
O O68 1 0.800 0.196 0.328 1.0
O O69 1 0.714 0.616 0.001 1.0
O O70 1 0.707 0.012 0.530 1.0
O O71 1 0.846 0.691 0.730 1.0
O O72 1 0.993 0.742 0.474 1.0
O O73 1 0.731 0.096 0.828 1.0
O O74 1 0.970 0.869 0.828 1.0
O O75 1 0.903 0.365 0.828 1.0
O O76 1 0.885 0.073 0.588 1.0
O O77 1 0.954 0.645 0.951 1.0
[/CIF]
| true |
LaMg14Co | 2.408264 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.485
_cell_length_b 6.485
_cell_length_c 10.187
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Co
_chemical_formula_sum 'La1 Mg14 Co1'
_cell_volume 371.035
_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 0.167 0.333 0.625 1.0
Mg Mg1 1 0.161 0.830 0.125 1.0
Mg Mg2 1 0.180 0.840 0.625 1.0
Mg Mg3 1 0.670 0.339 0.125 1.0
Mg Mg4 1 0.660 0.320 0.625 1.0
Mg Mg5 1 0.670 0.830 0.125 1.0
Mg Mg6 1 0.660 0.840 0.625 1.0
Mg Mg7 1 0.329 0.171 0.355 1.0
Mg Mg8 1 0.329 0.171 0.895 1.0
Mg Mg9 1 0.329 0.659 0.355 1.0
Mg Mg10 1 0.329 0.659 0.895 1.0
Mg Mg11 1 0.841 0.171 0.355 1.0
Mg Mg12 1 0.841 0.171 0.895 1.0
Mg Mg13 1 0.833 0.667 0.384 1.0
Mg Mg14 1 0.833 0.667 0.866 1.0
Co Co15 1 0.167 0.333 0.125 1.0
[/CIF]
| false |
Li4MnCo2O7 | 4.12074 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.116
_cell_length_b 7.674
_cell_length_c 7.734
_cell_angle_alpha 61.008
_cell_angle_beta 77.702
_cell_angle_gamma 72.039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCo2O7
_chemical_formula_sum 'Li8 Mn2 Co4 O14'
_cell_volume 251.909
_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 0.497 0.851 0.228 1.0
Li Li1 1 0.499 0.428 0.361 1.0
Li Li2 1 0.498 0.586 0.630 1.0
Li Li3 1 0.496 0.145 0.783 1.0
Li Li4 1 0.501 0.287 0.070 1.0
Li Li5 1 0.513 0.989 0.505 1.0
Li Li6 1 0.498 0.714 0.926 1.0
Li Li7 1 0.998 0.716 0.429 1.0
Mn Mn8 1 0.000 0.997 0.002 1.0
Mn Mn9 1 0.999 0.574 0.144 1.0
Co Co10 1 0.004 0.132 0.289 1.0
Co Co11 1 0.993 0.293 0.569 1.0
Co Co12 1 0.002 0.851 0.706 1.0
Co Co13 1 0.003 0.430 0.851 1.0
O O14 1 0.231 0.135 0.035 1.0
O O15 1 0.220 0.725 0.165 1.0
O O16 1 0.244 0.873 0.465 1.0
O O17 1 0.226 0.419 0.621 1.0
O O18 1 0.229 0.573 0.904 1.0
O O19 1 0.222 0.306 0.309 1.0
O O20 1 0.217 0.999 0.763 1.0
O O21 1 0.768 0.564 0.379 1.0
O O22 1 0.770 0.141 0.536 1.0
O O23 1 0.772 0.266 0.832 1.0
O O24 1 0.777 0.846 0.979 1.0
O O25 1 0.775 0.014 0.233 1.0
O O26 1 0.767 0.715 0.687 1.0
O O27 1 0.781 0.434 0.098 1.0
[/CIF]
| false |
Ba2YI7 | 4.498263 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.184
_cell_length_b 8.347
_cell_length_c 14.876
_cell_angle_alpha 78.637
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YI7
_chemical_formula_sum 'Ba8 Y4 I28'
_cell_volume 1848.548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.545 0.771 0.766 1.0
Ba Ba1 1 0.129 0.754 0.642 1.0
Ba Ba2 1 0.795 0.770 0.144 1.0
Ba Ba3 1 0.361 0.666 0.250 1.0
Ba Ba4 1 0.861 0.334 0.750 1.0
Ba Ba5 1 0.295 0.230 0.856 1.0
Ba Ba6 1 0.629 0.246 0.358 1.0
Ba Ba7 1 0.045 0.229 0.234 1.0
Y Y8 1 0.844 0.834 0.552 1.0
Y Y9 1 0.077 0.817 0.052 1.0
Y Y10 1 0.577 0.183 0.948 1.0
Y Y11 1 0.344 0.166 0.448 1.0
I I12 1 0.713 0.949 0.895 1.0
I I13 1 0.438 0.917 0.993 1.0
I I14 1 0.500 0.949 0.514 1.0
I I15 1 0.160 0.873 0.865 1.0
I I16 1 0.240 0.873 0.409 1.0
I I17 1 0.757 0.873 0.366 1.0
I I18 1 0.916 0.791 0.746 1.0
I I19 1 0.009 0.798 0.250 1.0
I I20 1 0.340 0.615 0.713 1.0
I I21 1 0.585 0.616 0.207 1.0
I I22 1 0.693 0.598 0.621 1.0
I I23 1 0.705 0.468 0.894 1.0
I I24 1 0.956 0.535 0.537 1.0
I I25 1 0.448 0.444 0.970 1.0
I I26 1 0.948 0.556 0.030 1.0
I I27 1 0.456 0.465 0.463 1.0
I I28 1 0.205 0.532 0.106 1.0
I I29 1 0.193 0.402 0.379 1.0
I I30 1 0.085 0.384 0.793 1.0
I I31 1 0.840 0.385 0.287 1.0
I I32 1 0.509 0.202 0.750 1.0
I I33 1 0.416 0.209 0.254 1.0
I I34 1 0.257 0.127 0.634 1.0
I I35 1 0.740 0.127 0.591 1.0
I I36 1 0.660 0.127 0.135 1.0
I I37 1 0.000 0.051 0.486 1.0
I I38 1 0.938 0.083 0.007 1.0
I I39 1 0.213 0.051 0.105 1.0
[/CIF]
| false |
K4La6OsI14 | 4.332141 | P4/ncc | 130 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.374
_cell_length_b 13.374
_cell_length_c 25.344
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4La6OsI14
_chemical_formula_sum 'K16 La24 Os4 I56'
_cell_volume 4533.321
_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 0.207 0.939 0.425 1.0
K K1 1 0.207 0.061 0.925 1.0
K K2 1 0.293 0.561 0.575 1.0
K K3 1 0.061 0.207 0.575 1.0
K K4 1 0.061 0.793 0.075 1.0
K K5 1 0.561 0.707 0.425 1.0
K K6 1 0.439 0.293 0.425 1.0
K K7 1 0.793 0.939 0.925 1.0
K K8 1 0.939 0.207 0.075 1.0
K K9 1 0.707 0.561 0.075 1.0
K K10 1 0.439 0.707 0.925 1.0
K K11 1 0.293 0.439 0.075 1.0
K K12 1 0.793 0.061 0.425 1.0
K K13 1 0.939 0.793 0.575 1.0
K K14 1 0.561 0.293 0.925 1.0
K K15 1 0.707 0.439 0.575 1.0
La La16 1 0.000 0.500 0.431 1.0
La La17 1 0.374 0.828 0.183 1.0
La La18 1 0.828 0.374 0.317 1.0
La La19 1 0.328 0.874 0.683 1.0
La La20 1 0.500 0.000 0.069 1.0
La La21 1 0.374 0.172 0.683 1.0
La La22 1 0.172 0.626 0.317 1.0
La La23 1 0.874 0.328 0.817 1.0
La La24 1 0.126 0.328 0.317 1.0
La La25 1 0.328 0.126 0.183 1.0
La La26 1 0.626 0.172 0.183 1.0
La La27 1 0.672 0.874 0.183 1.0
La La28 1 0.000 0.500 0.931 1.0
La La29 1 0.000 0.500 0.203 1.0
La La30 1 0.672 0.126 0.683 1.0
La La31 1 0.828 0.626 0.817 1.0
La La32 1 0.000 0.500 0.703 1.0
La La33 1 0.126 0.672 0.817 1.0
La La34 1 0.500 0.000 0.797 1.0
La La35 1 0.172 0.374 0.817 1.0
La La36 1 0.626 0.828 0.683 1.0
La La37 1 0.500 0.000 0.569 1.0
La La38 1 0.500 0.000 0.297 1.0
La La39 1 0.874 0.672 0.317 1.0
Os Os40 1 0.000 0.500 0.816 1.0
Os Os41 1 0.000 0.500 0.316 1.0
Os Os42 1 0.500 0.000 0.684 1.0
Os Os43 1 0.500 0.000 0.184 1.0
I I44 1 0.692 0.850 0.055 1.0
I I45 1 0.500 0.000 0.433 1.0
I I46 1 0.122 0.288 0.186 1.0
I I47 1 0.150 0.692 0.945 1.0
I I48 1 0.878 0.288 0.686 1.0
I I49 1 0.308 0.150 0.055 1.0
I I50 1 0.163 0.949 0.178 1.0
I I51 1 0.850 0.308 0.945 1.0
I I52 1 0.551 0.337 0.678 1.0
I I53 1 0.712 0.878 0.314 1.0
I I54 1 0.878 0.712 0.186 1.0
I I55 1 0.000 0.500 0.067 1.0
I I56 1 0.449 0.663 0.678 1.0
I I57 1 0.788 0.378 0.186 1.0
I I58 1 0.650 0.192 0.055 1.0
I I59 1 0.378 0.212 0.814 1.0
I I60 1 0.622 0.212 0.314 1.0
I I61 1 0.288 0.122 0.314 1.0
I I62 1 0.808 0.350 0.445 1.0
I I63 1 0.837 0.051 0.178 1.0
I I64 1 0.449 0.337 0.178 1.0
I I65 1 0.712 0.122 0.814 1.0
I I66 1 0.622 0.788 0.814 1.0
I I67 1 0.808 0.650 0.945 1.0
I I68 1 0.000 0.000 0.500 1.0
I I69 1 0.788 0.622 0.686 1.0
I I70 1 0.949 0.163 0.322 1.0
I I71 1 0.051 0.163 0.822 1.0
I I72 1 0.000 0.500 0.567 1.0
I I73 1 0.350 0.808 0.055 1.0
I I74 1 0.837 0.949 0.678 1.0
I I75 1 0.350 0.192 0.555 1.0
I I76 1 0.051 0.837 0.322 1.0
I I77 1 0.551 0.663 0.178 1.0
I I78 1 0.337 0.551 0.822 1.0
I I79 1 0.850 0.692 0.445 1.0
I I80 1 0.650 0.808 0.555 1.0
I I81 1 0.000 0.000 0.000 1.0
I I82 1 0.122 0.712 0.686 1.0
I I83 1 0.150 0.308 0.445 1.0
I I84 1 0.192 0.350 0.945 1.0
I I85 1 0.949 0.837 0.822 1.0
I I86 1 0.500 0.500 0.000 1.0
I I87 1 0.163 0.051 0.678 1.0
I I88 1 0.212 0.622 0.186 1.0
I I89 1 0.663 0.551 0.322 1.0
I I90 1 0.288 0.878 0.814 1.0
I I91 1 0.308 0.850 0.555 1.0
I I92 1 0.378 0.788 0.314 1.0
I I93 1 0.337 0.449 0.322 1.0
I I94 1 0.663 0.449 0.822 1.0
I I95 1 0.500 0.500 0.500 1.0
I I96 1 0.692 0.150 0.555 1.0
I I97 1 0.212 0.378 0.686 1.0
I I98 1 0.192 0.650 0.445 1.0
I I99 1 0.500 0.000 0.933 1.0
[/CIF]
| true |