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 |
|---|---|---|---|---|---|
Mg6TiBi | 3.703927 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.110
_cell_length_b 6.332
_cell_length_c 6.332
_cell_angle_alpha 118.239
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiBi
_chemical_formula_sum 'Mg6 Ti1 Bi1'
_cell_volume 180.528
_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
Bi Bi0 1 0.500 0.327 0.673 1.0
Mg Mg1 1 1.000 0.679 0.839 1.0
Mg Mg2 1 0.000 0.161 0.321 1.0
Mg Mg3 1 0.000 0.665 0.335 1.0
Mg Mg4 1 0.500 0.838 0.670 1.0
Mg Mg5 1 0.500 0.330 0.162 1.0
Mg Mg6 1 0.500 0.833 0.167 1.0
Ti Ti7 1 0.000 0.166 0.834 1.0
[/CIF]
| false |
Sc2CuTc | 6.213648 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.563
_cell_length_b 4.563
_cell_length_c 4.563
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuTc
_chemical_formula_sum 'Sc2 Cu1 Tc1'
_cell_volume 67.200
_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
Sc Sc1 1 0.500 0.500 0.500 1.0
Cu Cu2 1 0.250 0.250 0.250 1.0
Tc Tc3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
RuF5 | 4.061711 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.813
_cell_length_b 5.391
_cell_length_c 12.287
_cell_angle_alpha 80.538
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuF5
_chemical_formula_sum 'Ru8 F40'
_cell_volume 641.244
_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
Ru Ru0 1 0.743 0.005 0.002 1.0
Ru Ru1 1 0.243 0.995 0.498 1.0
Ru Ru2 1 0.257 0.995 0.998 1.0
Ru Ru3 1 0.757 0.005 0.502 1.0
Ru Ru4 1 0.996 0.693 0.203 1.0
Ru Ru5 1 0.496 0.307 0.297 1.0
Ru Ru6 1 0.004 0.307 0.797 1.0
Ru Ru7 1 0.504 0.693 0.703 1.0
F F8 1 0.910 0.802 0.054 1.0
F F9 1 0.410 0.198 0.446 1.0
F F10 1 0.090 0.198 0.946 1.0
F F11 1 0.590 0.802 0.554 1.0
F F12 1 0.666 0.906 0.137 1.0
F F13 1 0.166 0.094 0.363 1.0
F F14 1 0.334 0.094 0.863 1.0
F F15 1 0.834 0.906 0.637 1.0
F F16 1 0.085 0.608 0.333 1.0
F F17 1 0.585 0.392 0.167 1.0
F F18 1 0.915 0.392 0.667 1.0
F F19 1 0.415 0.608 0.833 1.0
F F20 1 0.845 0.513 0.248 1.0
F F21 1 0.345 0.487 0.252 1.0
F F22 1 0.155 0.487 0.752 1.0
F F23 1 0.655 0.513 0.748 1.0
F F24 1 0.598 0.195 0.947 1.0
F F25 1 0.098 0.805 0.553 1.0
F F26 1 0.402 0.805 0.053 1.0
F F27 1 0.902 0.195 0.447 1.0
F F28 1 0.842 0.096 0.858 1.0
F F29 1 0.342 0.904 0.642 1.0
F F30 1 0.158 0.904 0.142 1.0
F F31 1 0.658 0.096 0.358 1.0
F F32 1 0.828 0.276 0.047 1.0
F F33 1 0.328 0.724 0.453 1.0
F F34 1 0.172 0.724 0.953 1.0
F F35 1 0.672 0.276 0.547 1.0
F F36 1 0.074 0.430 0.146 1.0
F F37 1 0.574 0.570 0.354 1.0
F F38 1 0.926 0.570 0.854 1.0
F F39 1 0.426 0.430 0.646 1.0
F F40 1 0.925 0.980 0.243 1.0
F F41 1 0.425 0.020 0.257 1.0
F F42 1 0.075 0.020 0.757 1.0
F F43 1 0.575 0.980 0.743 1.0
F F44 1 0.678 0.727 0.950 1.0
F F45 1 0.178 0.273 0.550 1.0
F F46 1 0.322 0.273 0.050 1.0
F F47 1 0.822 0.727 0.450 1.0
[/CIF]
| false |
Ga(MoS2)3 | 4.985411 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.019
_cell_length_b 9.923
_cell_length_c 12.148
_cell_angle_alpha 65.893
_cell_angle_beta 73.207
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(MoS2)3
_chemical_formula_sum 'Ga4 Mo12 S24'
_cell_volume 732.686
_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
Ga Ga0 1 0.500 0.752 0.000 1.0
Ga Ga1 1 0.000 0.001 0.000 1.0
Ga Ga2 1 0.333 0.332 0.334 1.0
Ga Ga3 1 0.667 0.667 0.666 1.0
Mo Mo4 1 0.201 0.393 0.000 1.0
Mo Mo5 1 0.538 0.731 0.338 1.0
Mo Mo6 1 0.876 0.069 0.662 1.0
Mo Mo7 1 0.071 0.671 0.858 1.0
Mo Mo8 1 0.400 0.007 0.200 1.0
Mo Mo9 1 0.734 0.335 0.532 1.0
Mo Mo10 1 0.929 0.529 0.142 1.0
Mo Mo11 1 0.266 0.867 0.468 1.0
Mo Mo12 1 0.600 0.207 0.800 1.0
Mo Mo13 1 0.799 0.393 0.000 1.0
Mo Mo14 1 0.124 0.731 0.338 1.0
Mo Mo15 1 0.462 0.069 0.662 1.0
S S16 1 0.728 0.136 0.000 1.0
S S17 1 0.061 0.468 0.335 1.0
S S18 1 0.396 0.803 0.665 1.0
S S19 1 0.576 0.441 0.848 1.0
S S20 1 0.909 0.773 0.182 1.0
S S21 1 0.243 0.107 0.513 1.0
S S22 1 0.424 0.288 0.152 1.0
S S23 1 0.757 0.620 0.487 1.0
S S24 1 0.091 0.955 0.818 1.0
S S25 1 0.272 0.136 0.000 1.0
S S26 1 0.604 0.468 0.335 1.0
S S27 1 0.939 0.803 0.665 1.0
S S28 1 0.752 0.622 0.000 1.0
S S29 1 0.067 0.967 0.334 1.0
S S30 1 0.401 0.301 0.666 1.0
S S31 1 0.911 0.275 0.178 1.0
S S32 1 0.244 0.612 0.512 1.0
S S33 1 0.585 0.963 0.830 1.0
S S34 1 0.089 0.454 0.822 1.0
S S35 1 0.415 0.792 0.170 1.0
S S36 1 0.756 0.124 0.488 1.0
S S37 1 0.248 0.622 0.000 1.0
S S38 1 0.599 0.967 0.334 1.0
S S39 1 0.933 0.301 0.666 1.0
[/CIF]
| false |
Dy2CuOs | 12.169046 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.816
_cell_length_b 4.816
_cell_length_c 4.816
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy2 Cu1 Os1'
_cell_volume 78.977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.500 0.500 0.500 1.0
Dy Dy1 1 0.000 0.000 0.000 1.0
Cu Cu2 1 0.250 0.250 0.250 1.0
Os Os3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
NaMg6MnO8 | 3.678887 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.598
_cell_length_b 4.297
_cell_length_c 4.297
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6MnO8
_chemical_formula_sum 'Na1 Mg6 Mn1 O8'
_cell_volume 158.771
_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 0.500 0.500 1.0
Mg Mg1 1 0.500 0.000 0.000 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Mg Mg3 1 0.248 0.000 0.500 1.0
Mg Mg4 1 0.752 0.000 0.500 1.0
Mg Mg5 1 0.248 0.500 0.000 1.0
Mg Mg6 1 0.752 0.500 0.000 1.0
Mn Mn7 1 0.000 0.000 0.000 1.0
O O8 1 0.238 0.000 0.000 1.0
O O9 1 0.762 0.000 0.000 1.0
O O10 1 0.265 0.500 0.500 1.0
O O11 1 0.735 0.500 0.500 1.0
O O12 1 0.000 0.000 0.500 1.0
O O13 1 0.500 0.000 0.500 1.0
O O14 1 0.000 0.500 0.000 1.0
O O15 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
MoP4H38C13(NCl)4 | 1.12847 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.957
_cell_length_b 16.686
_cell_length_c 16.664
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.266
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP4H38C13(NCl)4
_chemical_formula_sum 'Mo4 P16 H152 C52 N16 Cl16'
_cell_volume 3602.899
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.756 0.425 0.751 1.0
Mo Mo1 1 0.244 0.075 0.251 1.0
Mo Mo2 1 0.244 0.575 0.249 1.0
Mo Mo3 1 0.756 0.925 0.749 1.0
P P4 1 0.752 0.630 0.737 1.0
P P5 1 0.248 0.870 0.237 1.0
P P6 1 0.248 0.370 0.263 1.0
P P7 1 0.752 0.130 0.763 1.0
P P8 1 0.813 0.399 0.943 1.0
P P9 1 0.187 0.101 0.443 1.0
P P10 1 0.187 0.601 0.057 1.0
P P11 1 0.813 0.899 0.557 1.0
P P12 1 0.563 0.382 0.629 1.0
P P13 1 0.437 0.118 0.129 1.0
P P14 1 0.437 0.618 0.371 1.0
P P15 1 0.563 0.882 0.871 1.0
P P16 1 0.981 0.394 0.657 1.0
P P17 1 0.019 0.106 0.157 1.0
P P18 1 0.019 0.606 0.343 1.0
P P19 1 0.981 0.894 0.843 1.0
H H20 1 0.694 0.645 0.873 1.0
H H21 1 0.306 0.855 0.373 1.0
H H22 1 0.306 0.355 0.127 1.0
H H23 1 0.694 0.145 0.627 1.0
H H24 1 0.832 0.651 0.863 1.0
H H25 1 0.168 0.849 0.363 1.0
H H26 1 0.168 0.349 0.137 1.0
H H27 1 0.832 0.151 0.637 1.0
H H28 1 0.754 0.735 0.835 1.0
H H29 1 0.246 0.765 0.335 1.0
H H30 1 0.246 0.265 0.165 1.0
H H31 1 0.754 0.235 0.665 1.0
H H32 1 0.856 0.652 0.621 1.0
H H33 1 0.144 0.848 0.121 1.0
H H34 1 0.144 0.348 0.379 1.0
H H35 1 0.856 0.152 0.879 1.0
H H36 1 0.851 0.738 0.686 1.0
H H37 1 0.149 0.762 0.186 1.0
H H38 1 0.149 0.262 0.314 1.0
H H39 1 0.851 0.238 0.814 1.0
H H40 1 0.931 0.655 0.713 1.0
H H41 1 0.069 0.845 0.213 1.0
H H42 1 0.069 0.345 0.287 1.0
H H43 1 0.931 0.155 0.787 1.0
H H44 1 0.568 0.646 0.720 1.0
H H45 1 0.432 0.854 0.220 1.0
H H46 1 0.432 0.354 0.280 1.0
H H47 1 0.568 0.146 0.780 1.0
H H48 1 0.640 0.735 0.695 1.0
H H49 1 0.360 0.765 0.195 1.0
H H50 1 0.360 0.265 0.305 1.0
H H51 1 0.640 0.235 0.805 1.0
H H52 1 0.638 0.651 0.627 1.0
H H53 1 0.362 0.849 0.127 1.0
H H54 1 0.362 0.349 0.373 1.0
H H55 1 0.638 0.151 0.873 1.0
H H56 1 0.764 0.266 0.988 1.0
H H57 1 0.236 0.234 0.488 1.0
H H58 1 0.236 0.734 0.012 1.0
H H59 1 0.764 0.766 0.512 1.0
H H60 1 0.806 0.331 0.068 1.0
H H61 1 0.194 0.169 0.568 1.0
H H62 1 0.194 0.669 0.932 1.0
H H63 1 0.806 0.831 0.432 1.0
H H64 1 0.680 0.342 0.025 1.0
H H65 1 0.320 0.158 0.525 1.0
H H66 1 0.320 0.658 0.975 1.0
H H67 1 0.680 0.842 0.475 1.0
H H68 1 0.960 0.318 0.908 1.0
H H69 1 0.040 0.182 0.408 1.0
H H70 1 0.040 0.682 0.092 1.0
H H71 1 0.960 0.818 0.592 1.0
H H72 1 0.986 0.424 0.899 1.0
H H73 1 0.014 0.076 0.399 1.0
H H74 1 0.014 0.576 0.101 1.0
H H75 1 0.986 0.924 0.601 1.0
H H76 1 0.981 0.378 0.997 1.0
H H77 1 0.019 0.122 0.497 1.0
H H78 1 0.019 0.622 0.003 1.0
H H79 1 0.981 0.878 0.503 1.0
H H80 1 0.841 0.540 0.954 1.0
H H81 1 0.159 0.960 0.454 1.0
H H82 1 0.159 0.460 0.046 1.0
H H83 1 0.841 0.040 0.546 1.0
H H84 1 0.725 0.509 0.006 1.0
H H85 1 0.275 0.991 0.506 1.0
H H86 1 0.275 0.491 0.994 1.0
H H87 1 0.725 0.009 0.494 1.0
H H88 1 0.850 0.490 0.050 1.0
H H89 1 0.150 0.010 0.550 1.0
H H90 1 0.150 0.510 0.950 1.0
H H91 1 0.850 0.990 0.450 1.0
H H92 1 0.568 0.523 0.607 1.0
H H93 1 0.432 0.977 0.107 1.0
H H94 1 0.432 0.477 0.393 1.0
H H95 1 0.568 0.023 0.893 1.0
H H96 1 0.451 0.478 0.568 1.0
H H97 1 0.549 0.022 0.068 1.0
H H98 1 0.549 0.522 0.432 1.0
H H99 1 0.451 0.978 0.932 1.0
H H100 1 0.464 0.495 0.673 1.0
H H101 1 0.536 0.005 0.173 1.0
H H102 1 0.536 0.505 0.327 1.0
H H103 1 0.464 0.995 0.827 1.0
H H104 1 0.486 0.252 0.645 1.0
H H105 1 0.514 0.248 0.145 1.0
H H106 1 0.514 0.748 0.355 1.0
H H107 1 0.486 0.752 0.855 1.0
H H108 1 0.413 0.328 0.695 1.0
H H109 1 0.587 0.172 0.195 1.0
H H110 1 0.587 0.672 0.305 1.0
H H111 1 0.413 0.828 0.805 1.0
H H112 1 0.406 0.320 0.589 1.0
H H113 1 0.594 0.180 0.089 1.0
H H114 1 0.594 0.680 0.411 1.0
H H115 1 0.406 0.820 0.911 1.0
H H116 1 0.655 0.300 0.535 1.0
H H117 1 0.345 0.200 0.035 1.0
H H118 1 0.345 0.700 0.465 1.0
H H119 1 0.655 0.800 0.965 1.0
H H120 1 0.562 0.362 0.487 1.0
H H121 1 0.438 0.138 0.987 1.0
H H122 1 0.438 0.638 0.513 1.0
H H123 1 0.562 0.862 0.013 1.0
H H124 1 0.681 0.405 0.520 1.0
H H125 1 0.319 0.095 0.020 1.0
H H126 1 0.319 0.595 0.480 1.0
H H127 1 0.681 0.905 0.980 1.0
H H128 1 0.930 0.506 0.576 1.0
H H129 1 0.070 0.994 0.076 1.0
H H130 1 0.070 0.494 0.424 1.0
H H131 1 0.930 0.006 0.924 1.0
H H132 1 1.000 0.534 0.665 1.0
H H133 1 0.000 0.966 0.165 1.0
H H134 1 0.000 0.466 0.335 1.0
H H135 1 1.000 0.034 0.835 1.0
H H136 1 0.069 0.494 0.580 1.0
H H137 1 0.931 0.006 0.080 1.0
H H138 1 0.931 0.506 0.420 1.0
H H139 1 0.069 0.994 0.920 1.0
H H140 1 0.921 0.330 0.536 1.0
H H141 1 0.079 0.170 0.036 1.0
H H142 1 0.079 0.670 0.464 1.0
H H143 1 0.921 0.830 0.964 1.0
H H144 1 0.060 0.334 0.543 1.0
H H145 1 0.940 0.166 0.043 1.0
H H146 1 0.940 0.666 0.457 1.0
H H147 1 0.060 0.834 0.957 1.0
H H148 1 0.988 0.261 0.601 1.0
H H149 1 0.012 0.239 0.101 1.0
H H150 1 0.012 0.739 0.399 1.0
H H151 1 0.988 0.761 0.899 1.0
H H152 1 0.095 0.419 0.768 1.0
H H153 1 0.905 0.081 0.268 1.0
H H154 1 0.905 0.581 0.232 1.0
H H155 1 0.095 0.919 0.732 1.0
H H156 1 0.092 0.315 0.741 1.0
H H157 1 0.908 0.185 0.241 1.0
H H158 1 0.908 0.685 0.259 1.0
H H159 1 0.092 0.815 0.759 1.0
H H160 1 0.161 0.385 0.679 1.0
H H161 1 0.839 0.115 0.179 1.0
H H162 1 0.839 0.615 0.321 1.0
H H163 1 0.161 0.885 0.821 1.0
H H164 1 0.243 0.568 0.638 1.0
H H165 1 0.757 0.932 0.138 1.0
H H166 1 0.757 0.432 0.362 1.0
H H167 1 0.243 0.068 0.862 1.0
H H168 1 0.166 0.598 0.726 1.0
H H169 1 0.834 0.902 0.226 1.0
H H170 1 0.834 0.402 0.274 1.0
H H171 1 0.166 0.098 0.774 1.0
C C172 1 0.223 0.616 0.680 1.0
C C173 1 0.777 0.884 0.180 1.0
C C174 1 0.777 0.384 0.320 1.0
C C175 1 0.223 0.116 0.820 1.0
C C176 1 0.758 0.669 0.837 1.0
C C177 1 0.242 0.831 0.337 1.0
C C178 1 0.242 0.331 0.163 1.0
C C179 1 0.758 0.169 0.663 1.0
C C180 1 0.859 0.673 0.683 1.0
C C181 1 0.141 0.827 0.183 1.0
C C182 1 0.141 0.327 0.317 1.0
C C183 1 0.859 0.173 0.817 1.0
C C184 1 0.638 0.669 0.690 1.0
C C185 1 0.362 0.831 0.190 1.0
C C186 1 0.362 0.331 0.310 1.0
C C187 1 0.638 0.169 0.810 1.0
C C188 1 0.760 0.327 0.012 1.0
C C189 1 0.240 0.173 0.512 1.0
C C190 1 0.240 0.673 0.988 1.0
C C191 1 0.760 0.827 0.488 1.0
C C192 1 0.949 0.377 0.935 1.0
C C193 1 0.051 0.123 0.435 1.0
C C194 1 0.051 0.623 0.065 1.0
C C195 1 0.949 0.877 0.565 1.0
C C196 1 0.806 0.494 0.993 1.0
C C197 1 0.194 0.006 0.493 1.0
C C198 1 0.194 0.506 0.007 1.0
C C199 1 0.806 0.994 0.507 1.0
C C200 1 0.506 0.480 0.618 1.0
C C201 1 0.494 0.020 0.118 1.0
C C202 1 0.494 0.520 0.382 1.0
C C203 1 0.506 0.980 0.882 1.0
C C204 1 0.457 0.313 0.641 1.0
C C205 1 0.543 0.187 0.141 1.0
C C206 1 0.543 0.687 0.359 1.0
C C207 1 0.457 0.813 0.859 1.0
C C208 1 0.621 0.360 0.533 1.0
C C209 1 0.379 0.140 0.033 1.0
C C210 1 0.379 0.640 0.467 1.0
C C211 1 0.621 0.860 0.967 1.0
C C212 1 0.996 0.492 0.614 1.0
C C213 1 0.004 0.008 0.114 1.0
C C214 1 0.004 0.508 0.386 1.0
C C215 1 0.996 0.992 0.886 1.0
C C216 1 0.988 0.322 0.576 1.0
C C217 1 0.012 0.178 0.076 1.0
C C218 1 0.012 0.678 0.424 1.0
C C219 1 0.988 0.822 0.924 1.0
C C220 1 0.093 0.376 0.718 1.0
C C221 1 0.907 0.124 0.218 1.0
C C222 1 0.907 0.624 0.282 1.0
C C223 1 0.093 0.876 0.782 1.0
N N224 1 0.751 0.533 0.737 1.0
N N225 1 0.249 0.967 0.237 1.0
N N226 1 0.249 0.467 0.263 1.0
N N227 1 0.751 0.033 0.763 1.0
N N228 1 0.753 0.397 0.859 1.0
N N229 1 0.247 0.103 0.359 1.0
N N230 1 0.247 0.603 0.141 1.0
N N231 1 0.753 0.897 0.641 1.0
N N232 1 0.642 0.375 0.703 1.0
N N233 1 0.358 0.125 0.203 1.0
N N234 1 0.358 0.625 0.297 1.0
N N235 1 0.642 0.875 0.797 1.0
N N236 1 0.875 0.385 0.706 1.0
N N237 1 0.125 0.115 0.206 1.0
N N238 1 0.125 0.615 0.294 1.0
N N239 1 0.875 0.885 0.794 1.0
Cl Cl240 1 0.252 0.428 0.511 1.0
Cl Cl241 1 0.748 0.072 0.011 1.0
Cl Cl242 1 0.748 0.572 0.489 1.0
Cl Cl243 1 0.252 0.928 0.989 1.0
Cl Cl244 1 0.033 0.586 0.838 1.0
Cl Cl245 1 0.967 0.914 0.338 1.0
Cl Cl246 1 0.967 0.414 0.162 1.0
Cl Cl247 1 0.033 0.086 0.662 1.0
Cl Cl248 1 0.337 0.646 0.732 1.0
Cl Cl249 1 0.663 0.854 0.232 1.0
Cl Cl250 1 0.663 0.354 0.268 1.0
Cl Cl251 1 0.337 0.146 0.768 1.0
Cl Cl252 1 0.170 0.697 0.624 1.0
Cl Cl253 1 0.830 0.803 0.124 1.0
Cl Cl254 1 0.830 0.303 0.376 1.0
Cl Cl255 1 0.170 0.197 0.876 1.0
[/CIF]
| true |
Mg2MnCr3S8 | 3.187704 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.236
_cell_length_b 7.238
_cell_length_c 7.233
_cell_angle_alpha 60.148
_cell_angle_beta 60.181
_cell_angle_gamma 60.141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnCr3S8
_chemical_formula_sum 'Mg2 Mn1 Cr3 S8'
_cell_volume 268.824
_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 0.876 0.876 0.876 1.0
Mg Mg1 1 0.124 0.124 0.124 1.0
Mn Mn2 1 0.500 0.500 0.500 1.0
Cr Cr3 1 0.500 0.500 0.000 1.0
Cr Cr4 1 0.000 0.500 0.500 1.0
Cr Cr5 1 0.500 1.000 0.500 1.0
S S6 1 0.737 0.737 0.737 1.0
S S7 1 0.260 0.260 0.712 1.0
S S8 1 0.260 0.711 0.261 1.0
S S9 1 0.711 0.260 0.261 1.0
S S10 1 0.739 0.289 0.739 1.0
S S11 1 0.289 0.739 0.739 1.0
S S12 1 0.263 0.263 0.263 1.0
S S13 1 0.740 0.740 0.288 1.0
[/CIF]
| false |
Pu2SO2 | 10.469155 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.900
_cell_length_b 3.900
_cell_length_c 6.648
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2SO2
_chemical_formula_sum 'Pu2 S1 O2'
_cell_volume 87.564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.667 0.333 0.724 1.0
Pu Pu1 1 0.333 0.667 0.276 1.0
S S2 1 0.000 0.000 0.000 1.0
O O3 1 0.333 0.667 0.630 1.0
O O4 1 0.667 0.333 0.370 1.0
[/CIF]
| false |
Mg6Te5O16 | 4.519801 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.404
_cell_length_b 11.221
_cell_length_c 13.089
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Te5O16
_chemical_formula_sum 'Mg24 Te20 O64'
_cell_volume 1528.087
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.931 0.751 0.993 1.0
Mg Mg1 1 0.069 0.249 0.007 1.0
Mg Mg2 1 0.069 0.749 0.493 1.0
Mg Mg3 1 0.431 0.249 0.007 1.0
Mg Mg4 1 0.931 0.251 0.507 1.0
Mg Mg5 1 0.569 0.751 0.993 1.0
Mg Mg6 1 0.569 0.251 0.507 1.0
Mg Mg7 1 0.431 0.749 0.493 1.0
Mg Mg8 1 0.909 0.750 0.730 1.0
Mg Mg9 1 0.091 0.250 0.270 1.0
Mg Mg10 1 0.091 0.750 0.230 1.0
Mg Mg11 1 0.409 0.250 0.270 1.0
Mg Mg12 1 0.909 0.250 0.770 1.0
Mg Mg13 1 0.591 0.750 0.730 1.0
Mg Mg14 1 0.591 0.250 0.770 1.0
Mg Mg15 1 0.409 0.750 0.230 1.0
Mg Mg16 1 0.425 0.984 0.894 1.0
Mg Mg17 1 0.575 0.016 0.106 1.0
Mg Mg18 1 0.575 0.516 0.394 1.0
Mg Mg19 1 0.925 0.016 0.106 1.0
Mg Mg20 1 0.425 0.484 0.606 1.0
Mg Mg21 1 0.075 0.984 0.894 1.0
Mg Mg22 1 0.075 0.484 0.606 1.0
Mg Mg23 1 0.925 0.516 0.394 1.0
Te Te24 1 0.750 0.802 0.183 1.0
Te Te25 1 0.250 0.198 0.817 1.0
Te Te26 1 0.250 0.698 0.683 1.0
Te Te27 1 0.750 0.302 0.317 1.0
Te Te28 1 0.750 0.965 0.863 1.0
Te Te29 1 0.250 0.035 0.137 1.0
Te Te30 1 0.250 0.535 0.363 1.0
Te Te31 1 0.750 0.465 0.637 1.0
Te Te32 1 0.750 0.780 0.493 1.0
Te Te33 1 0.250 0.220 0.507 1.0
Te Te34 1 0.250 0.720 0.993 1.0
Te Te35 1 0.750 0.280 0.007 1.0
Te Te36 1 0.961 0.991 0.363 1.0
Te Te37 1 0.039 0.009 0.637 1.0
Te Te38 1 0.039 0.509 0.863 1.0
Te Te39 1 0.461 0.009 0.637 1.0
Te Te40 1 0.961 0.491 0.137 1.0
Te Te41 1 0.539 0.991 0.363 1.0
Te Te42 1 0.539 0.491 0.137 1.0
Te Te43 1 0.461 0.509 0.863 1.0
O O44 1 0.921 0.637 0.856 1.0
O O45 1 0.079 0.363 0.144 1.0
O O46 1 0.079 0.863 0.356 1.0
O O47 1 0.421 0.363 0.144 1.0
O O48 1 0.921 0.137 0.644 1.0
O O49 1 0.579 0.637 0.856 1.0
O O50 1 0.579 0.137 0.644 1.0
O O51 1 0.421 0.863 0.356 1.0
O O52 1 0.444 0.674 0.650 1.0
O O53 1 0.556 0.326 0.350 1.0
O O54 1 0.556 0.826 0.150 1.0
O O55 1 0.944 0.326 0.350 1.0
O O56 1 0.444 0.174 0.850 1.0
O O57 1 0.056 0.674 0.650 1.0
O O58 1 0.056 0.174 0.850 1.0
O O59 1 0.944 0.826 0.150 1.0
O O60 1 0.750 0.218 0.446 1.0
O O61 1 0.250 0.782 0.554 1.0
O O62 1 0.250 0.282 0.946 1.0
O O63 1 0.750 0.718 0.054 1.0
O O64 1 0.750 0.723 0.631 1.0
O O65 1 0.250 0.277 0.369 1.0
O O66 1 0.250 0.777 0.131 1.0
O O67 1 0.750 0.223 0.869 1.0
O O68 1 0.889 0.940 0.958 1.0
O O69 1 0.111 0.060 0.042 1.0
O O70 1 0.111 0.560 0.458 1.0
O O71 1 0.389 0.060 0.042 1.0
O O72 1 0.889 0.440 0.542 1.0
O O73 1 0.611 0.940 0.958 1.0
O O74 1 0.611 0.440 0.542 1.0
O O75 1 0.389 0.560 0.458 1.0
O O76 1 0.750 0.807 0.817 1.0
O O77 1 0.250 0.193 0.183 1.0
O O78 1 0.250 0.693 0.317 1.0
O O79 1 0.750 0.307 0.683 1.0
O O80 1 0.957 0.896 0.549 1.0
O O81 1 0.043 0.104 0.451 1.0
O O82 1 0.043 0.604 0.049 1.0
O O83 1 0.457 0.104 0.451 1.0
O O84 1 0.957 0.396 0.951 1.0
O O85 1 0.543 0.896 0.549 1.0
O O86 1 0.543 0.396 0.951 1.0
O O87 1 0.457 0.604 0.049 1.0
O O88 1 0.984 0.923 0.757 1.0
O O89 1 0.016 0.077 0.243 1.0
O O90 1 0.016 0.577 0.257 1.0
O O91 1 0.484 0.077 0.243 1.0
O O92 1 0.984 0.423 0.743 1.0
O O93 1 0.516 0.923 0.757 1.0
O O94 1 0.516 0.423 0.743 1.0
O O95 1 0.484 0.577 0.257 1.0
O O96 1 0.389 0.814 0.945 1.0
O O97 1 0.611 0.186 0.055 1.0
O O98 1 0.611 0.686 0.445 1.0
O O99 1 0.889 0.186 0.055 1.0
O O100 1 0.389 0.314 0.555 1.0
O O101 1 0.111 0.814 0.945 1.0
O O102 1 0.111 0.314 0.555 1.0
O O103 1 0.889 0.686 0.445 1.0
O O104 1 0.750 0.973 0.167 1.0
O O105 1 0.250 0.027 0.833 1.0
O O106 1 0.250 0.527 0.667 1.0
O O107 1 0.750 0.473 0.333 1.0
[/CIF]
| true |
Sr2YBiO6 | 5.918957 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.089
_cell_length_b 6.089
_cell_length_c 6.089
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YBiO6
_chemical_formula_sum 'Sr2 Y1 Bi1 O6'
_cell_volume 159.665
_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
Sr Sr1 1 0.750 0.750 0.750 1.0
Y Y2 1 0.500 0.500 0.500 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
O O4 1 0.756 0.244 0.244 1.0
O O5 1 0.244 0.756 0.756 1.0
O O6 1 0.756 0.244 0.756 1.0
O O7 1 0.244 0.756 0.244 1.0
O O8 1 0.756 0.756 0.244 1.0
O O9 1 0.244 0.244 0.756 1.0
[/CIF]
| false |
Rb2Hg7 | 9.145494 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.084
_cell_length_b 7.084
_cell_length_c 6.580
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg7
_chemical_formula_sum 'Rb2 Hg7'
_cell_volume 285.983
_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 0.333 0.667 0.846 1.0
Rb Rb1 1 0.667 0.333 0.154 1.0
Hg Hg2 1 0.181 0.361 0.336 1.0
Hg Hg3 1 0.639 0.819 0.336 1.0
Hg Hg4 1 0.181 0.819 0.336 1.0
Hg Hg5 1 0.819 0.639 0.664 1.0
Hg Hg6 1 0.819 0.181 0.664 1.0
Hg Hg7 1 0.361 0.181 0.664 1.0
Hg Hg8 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
K3HoCl6 | 2.36538 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.891
_cell_length_b 7.891
_cell_length_c 7.891
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3HoCl6
_chemical_formula_sum 'K3 Ho1 Cl6'
_cell_volume 347.459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
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
Ho Ho3 1 0.000 0.000 0.000 1.0
Cl Cl4 1 0.765 0.235 0.235 1.0
Cl Cl5 1 0.235 0.765 0.765 1.0
Cl Cl6 1 0.235 0.765 0.235 1.0
Cl Cl7 1 0.765 0.235 0.765 1.0
Cl Cl8 1 0.235 0.235 0.765 1.0
Cl Cl9 1 0.765 0.765 0.235 1.0
[/CIF]
| false |
BaTm2NiO5 | 8.369543 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.676
_cell_length_b 7.010
_cell_length_c 12.245
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTm2NiO5
_chemical_formula_sum 'Ba4 Tm8 Ni4 O20'
_cell_volume 487.186
_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 0.250 0.925 0.902 1.0
Ba Ba1 1 0.750 0.075 0.098 1.0
Ba Ba2 1 0.750 0.425 0.598 1.0
Ba Ba3 1 0.250 0.575 0.402 1.0
Tm Tm4 1 0.250 0.119 0.292 1.0
Tm Tm5 1 0.750 0.881 0.708 1.0
Tm Tm6 1 0.750 0.619 0.208 1.0
Tm Tm7 1 0.250 0.381 0.792 1.0
Tm Tm8 1 0.250 0.398 0.074 1.0
Tm Tm9 1 0.750 0.602 0.926 1.0
Tm Tm10 1 0.750 0.898 0.426 1.0
Tm Tm11 1 0.250 0.102 0.574 1.0
Ni Ni12 1 0.250 0.697 0.656 1.0
Ni Ni13 1 0.750 0.303 0.344 1.0
Ni Ni14 1 0.750 0.197 0.844 1.0
Ni Ni15 1 0.250 0.803 0.156 1.0
O O16 1 0.998 0.165 0.434 1.0
O O17 1 0.498 0.835 0.566 1.0
O O18 1 0.002 0.665 0.066 1.0
O O19 1 0.502 0.335 0.934 1.0
O O20 1 0.002 0.835 0.566 1.0
O O21 1 0.502 0.165 0.434 1.0
O O22 1 0.998 0.335 0.934 1.0
O O23 1 0.498 0.665 0.066 1.0
O O24 1 0.500 0.361 0.225 1.0
O O25 1 1.000 0.639 0.775 1.0
O O26 1 0.500 0.861 0.275 1.0
O O27 1 0.000 0.139 0.725 1.0
O O28 1 0.500 0.639 0.775 1.0
O O29 1 0.000 0.361 0.225 1.0
O O30 1 0.500 0.139 0.725 1.0
O O31 1 1.000 0.861 0.275 1.0
O O32 1 0.250 0.075 0.104 1.0
O O33 1 0.750 0.925 0.896 1.0
O O34 1 0.750 0.575 0.396 1.0
O O35 1 0.250 0.425 0.604 1.0
[/CIF]
| false |
K2(NbCl3)3 | 3.042377 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.777
_cell_length_b 9.777
_cell_length_c 9.631
_cell_angle_alpha 77.237
_cell_angle_beta 77.237
_cell_angle_gamma 117.607
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2(NbCl3)3
_chemical_formula_sum 'K4 Nb6 Cl18'
_cell_volume 737.918
_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 0.448 0.769 0.674 1.0
K K1 1 0.231 0.552 0.326 1.0
K K2 1 0.552 0.231 0.326 1.0
K K3 1 0.769 0.448 0.674 1.0
Nb Nb4 1 0.223 0.047 0.858 1.0
Nb Nb5 1 0.953 0.777 0.142 1.0
Nb Nb6 1 0.047 0.223 0.858 1.0
Nb Nb7 1 0.777 0.953 0.142 1.0
Nb Nb8 1 0.122 0.122 0.128 1.0
Nb Nb9 1 0.878 0.878 0.872 1.0
Cl Cl10 1 0.880 0.087 0.318 1.0
Cl Cl11 1 0.495 0.892 0.326 1.0
Cl Cl12 1 0.274 0.274 0.286 1.0
Cl Cl13 1 0.726 0.726 0.714 1.0
Cl Cl14 1 0.892 0.495 0.326 1.0
Cl Cl15 1 0.505 0.108 0.674 1.0
Cl Cl16 1 0.678 0.678 0.335 1.0
Cl Cl17 1 0.322 0.322 0.665 1.0
Cl Cl18 1 0.792 0.208 0.000 1.0
Cl Cl19 1 0.208 0.792 0.000 1.0
Cl Cl20 1 0.087 0.880 0.318 1.0
Cl Cl21 1 0.198 0.407 0.983 1.0
Cl Cl22 1 0.407 0.198 0.983 1.0
Cl Cl23 1 0.802 0.593 0.017 1.0
Cl Cl24 1 0.593 0.802 0.017 1.0
Cl Cl25 1 0.913 0.120 0.682 1.0
Cl Cl26 1 0.120 0.913 0.682 1.0
Cl Cl27 1 0.108 0.505 0.674 1.0
[/CIF]
| false |
NaLaVWO6 | 6.428619 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.646
_cell_length_b 5.646
_cell_length_c 5.646
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaVWO6
_chemical_formula_sum 'Na1 La1 V1 W1 O6'
_cell_volume 127.260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.750 0.750 0.750 1.0
La La1 1 0.250 0.250 0.250 1.0
V V2 1 0.000 0.000 0.000 1.0
W W3 1 0.500 0.500 0.500 1.0
O O4 1 0.743 0.257 0.257 1.0
O O5 1 0.257 0.743 0.743 1.0
O O6 1 0.743 0.257 0.743 1.0
O O7 1 0.257 0.743 0.257 1.0
O O8 1 0.743 0.743 0.257 1.0
O O9 1 0.257 0.257 0.743 1.0
[/CIF]
| false |
TbInAg2 | 9.658199 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.919
_cell_length_b 4.919
_cell_length_c 4.919
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInAg2
_chemical_formula_sum 'Tb1 In1 Ag2'
_cell_volume 84.157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.500 0.500 0.500 1.0
In In1 1 0.000 0.000 0.000 1.0
Ag Ag2 1 0.250 0.250 0.250 1.0
Ag Ag3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
HoSiIr | 12.0748 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.212
_cell_length_b 6.820
_cell_length_c 7.378
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiIr
_chemical_formula_sum 'Ho4 Si4 Ir4'
_cell_volume 211.910
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.750 0.500 0.187 1.0
Ho Ho1 1 0.250 1.000 0.687 1.0
Ho Ho2 1 0.750 0.000 0.313 1.0
Ho Ho3 1 0.250 0.500 0.813 1.0
Si Si4 1 0.250 0.799 0.110 1.0
Si Si5 1 0.250 0.299 0.390 1.0
Si Si6 1 0.750 0.201 0.890 1.0
Si Si7 1 0.750 0.701 0.610 1.0
Ir Ir8 1 0.250 0.656 0.433 1.0
Ir Ir9 1 0.250 0.156 0.067 1.0
Ir Ir10 1 0.750 0.844 0.933 1.0
Ir Ir11 1 0.750 0.344 0.567 1.0
[/CIF]
| false |
Ga2CuAgSe4 | 5.426185 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.977
_cell_length_b 6.977
_cell_length_c 6.977
_cell_angle_alpha 130.525
_cell_angle_beta 130.525
_cell_angle_gamma 72.569
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuAgSe4
_chemical_formula_sum 'Ga2 Cu1 Ag1 Se4'
_cell_volume 191.785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.750 0.250 0.500 1.0
Ga Ga1 1 0.500 0.500 0.000 1.0
Cu Cu2 1 0.000 0.000 0.000 1.0
Ag Ag3 1 0.250 0.750 0.500 1.0
Se Se4 1 0.646 0.619 0.501 1.0
Se Se5 1 0.117 0.145 0.499 1.0
Se Se6 1 0.855 0.354 0.973 1.0
Se Se7 1 0.381 0.883 0.027 1.0
[/CIF]
| false |
LaWClO4 | 6.013158 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.940
_cell_length_b 6.058
_cell_length_c 19.542
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWClO4
_chemical_formula_sum 'La4 W4 Cl4 O16'
_cell_volume 466.359
_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 0.256 0.750 0.103 1.0
La La1 1 0.744 0.250 0.897 1.0
La La2 1 0.244 0.750 0.603 1.0
La La3 1 0.756 0.250 0.397 1.0
W W4 1 0.709 0.250 0.679 1.0
W W5 1 0.791 0.250 0.179 1.0
W W6 1 0.291 0.750 0.321 1.0
W W7 1 0.209 0.750 0.821 1.0
Cl Cl8 1 0.747 0.750 0.488 1.0
Cl Cl9 1 0.753 0.750 0.988 1.0
Cl Cl10 1 0.253 0.250 0.512 1.0
Cl Cl11 1 0.247 0.250 0.012 1.0
O O12 1 0.255 0.020 0.366 1.0
O O13 1 0.755 0.520 0.134 1.0
O O14 1 0.754 0.250 0.271 1.0
O O15 1 0.755 0.980 0.134 1.0
O O16 1 0.265 0.250 0.175 1.0
O O17 1 0.245 0.480 0.866 1.0
O O18 1 0.746 0.250 0.771 1.0
O O19 1 0.246 0.750 0.729 1.0
O O20 1 0.254 0.750 0.229 1.0
O O21 1 0.255 0.480 0.366 1.0
O O22 1 0.235 0.250 0.675 1.0
O O23 1 0.765 0.750 0.325 1.0
O O24 1 0.735 0.750 0.825 1.0
O O25 1 0.745 0.980 0.634 1.0
O O26 1 0.245 0.020 0.866 1.0
O O27 1 0.745 0.520 0.634 1.0
[/CIF]
| false |
Fe4Te3S | 6.376117 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.605
_cell_length_b 7.325
_cell_length_c 7.325
_cell_angle_alpha 59.257
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4Te3S
_chemical_formula_sum 'Fe4 Te3 S1'
_cell_volume 166.219
_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 0.750 0.116 0.874 1.0
Fe Fe1 1 0.750 0.624 0.366 1.0
Fe Fe2 1 0.250 0.371 0.621 1.0
Fe Fe3 1 0.250 0.871 0.121 1.0
Te Te4 1 0.750 0.227 0.477 1.0
Te Te5 1 0.250 0.265 0.015 1.0
Te Te6 1 0.250 0.765 0.515 1.0
S S7 1 0.750 0.761 0.011 1.0
[/CIF]
| false |
AlVFe2 | 6.956591 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.000
_cell_length_b 4.000
_cell_length_c 4.000
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVFe2
_chemical_formula_sum 'Al1 V1 Fe2'
_cell_volume 45.261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.000 0.000 0.000 1.0
V V1 1 0.500 0.500 0.500 1.0
Fe Fe2 1 0.250 0.250 0.250 1.0
Fe Fe3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
Mn3(O2F)2 | 4.461498 | P4_2nm | 102 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.706
_cell_length_b 8.970
_cell_length_c 4.705
_cell_angle_alpha 90.007
_cell_angle_beta 89.994
_cell_angle_gamma 90.019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(O2F)2
_chemical_formula_sum 'Mn6 O8 F4'
_cell_volume 198.609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 1.000 0.333 0.999 1.0
Mn Mn1 1 0.500 0.150 0.500 1.0
Mn Mn2 1 0.500 0.516 0.500 1.0
Mn Mn3 1 0.500 0.833 0.500 1.0
Mn Mn4 1 1.000 0.016 0.000 1.0
Mn Mn5 1 0.000 0.650 1.000 1.0
O O6 1 0.800 0.169 0.200 1.0
O O7 1 0.817 0.499 0.183 1.0
O O8 1 0.317 0.999 0.317 1.0
O O9 1 0.300 0.669 0.300 1.0
O O10 1 0.683 0.999 0.683 1.0
O O11 1 0.700 0.669 0.700 1.0
O O12 1 0.200 0.169 0.800 1.0
O O13 1 0.183 0.499 0.817 1.0
F F14 1 0.820 0.833 0.180 1.0
F F15 1 0.320 0.333 0.320 1.0
F F16 1 0.680 0.333 0.680 1.0
F F17 1 0.180 0.833 0.820 1.0
[/CIF]
| false |
TiTeO3 | 5.964321 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.962
_cell_length_b 3.962
_cell_length_c 3.962
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTeO3
_chemical_formula_sum 'Ti1 Te1 O3'
_cell_volume 62.215
_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 0.000 0.000 0.000 1.0
Te Te1 1 0.500 0.500 0.500 1.0
O O2 1 0.000 0.000 0.500 1.0
O O3 1 0.000 0.500 0.000 1.0
O O4 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
CsInCuF6 | 4.376685 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.720
_cell_length_b 7.720
_cell_length_c 7.720
_cell_angle_alpha 122.379
_cell_angle_beta 118.496
_cell_angle_gamma 89.277
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInCuF6
_chemical_formula_sum 'Cs2 In2 Cu2 F12'
_cell_volume 322.692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.860 0.610 0.250 1.0
Cs Cs1 1 0.140 0.390 0.750 1.0
In In2 1 0.500 0.000 0.500 1.0
In In3 1 0.000 0.000 0.000 1.0
Cu Cu4 1 0.500 0.000 0.000 1.0
Cu Cu5 1 0.500 0.500 0.500 1.0
F F6 1 0.828 0.078 0.750 1.0
F F7 1 0.449 0.699 0.750 1.0
F F8 1 0.820 0.671 0.732 1.0
F F9 1 0.439 0.087 0.768 1.0
F F10 1 0.820 0.087 0.149 1.0
F F11 1 0.439 0.671 0.351 1.0
F F12 1 0.172 0.922 0.250 1.0
F F13 1 0.551 0.301 0.250 1.0
F F14 1 0.180 0.329 0.268 1.0
F F15 1 0.561 0.913 0.232 1.0
F F16 1 0.180 0.913 0.851 1.0
F F17 1 0.561 0.329 0.649 1.0
[/CIF]
| false |
Tm2Te3 | 0.373603 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.473
_cell_length_b 9.473
_cell_length_c 35.693
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Te3
_chemical_formula_sum 'Tm2 Te3'
_cell_volume 3203.129
_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 0.500 0.500 0.284 1.0
Tm Tm1 1 0.500 0.500 0.716 1.0
Te Te2 1 0.500 0.500 0.642 1.0
Te Te3 1 0.500 0.500 0.358 1.0
Te Te4 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
MgV2NiO6 | 4.216444 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.717
_cell_length_b 5.679
_cell_length_c 5.845
_cell_angle_alpha 52.844
_cell_angle_beta 52.475
_cell_angle_gamma 52.231
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2NiO6
_chemical_formula_sum 'Mg1 V2 Ni1 O6'
_cell_volume 110.617
_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 0.832 0.843 0.849 1.0
V V1 1 0.029 0.986 0.053 1.0
V V2 1 0.528 0.485 0.476 1.0
Ni Ni3 1 0.670 0.683 0.669 1.0
O O4 1 0.105 0.750 0.430 1.0
O O5 1 0.424 0.093 0.760 1.0
O O6 1 0.766 0.412 0.091 1.0
O O7 1 0.234 0.695 0.878 1.0
O O8 1 0.651 0.870 0.257 1.0
O O9 1 0.824 0.282 0.633 1.0
[/CIF]
| false |
TlCu2(AsO4)2 | 5.381116 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.211
_cell_length_b 6.392
_cell_length_c 10.602
_cell_angle_alpha 81.862
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu2(AsO4)2
_chemical_formula_sum 'Tl4 Cu8 As8 O32'
_cell_volume 752.104
_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
Tl Tl0 1 0.416 0.731 0.023 1.0
Tl Tl1 1 0.916 0.269 0.477 1.0
Tl Tl2 1 0.584 0.269 0.977 1.0
Tl Tl3 1 0.084 0.731 0.523 1.0
Cu Cu4 1 0.957 0.590 0.158 1.0
Cu Cu5 1 0.457 0.410 0.342 1.0
Cu Cu6 1 0.043 0.410 0.842 1.0
Cu Cu7 1 0.543 0.590 0.658 1.0
Cu Cu8 1 0.156 0.943 0.178 1.0
Cu Cu9 1 0.656 0.057 0.322 1.0
Cu Cu10 1 0.844 0.057 0.822 1.0
Cu Cu11 1 0.344 0.943 0.678 1.0
As As12 1 0.387 0.882 0.376 1.0
As As13 1 0.887 0.118 0.124 1.0
As As14 1 0.613 0.118 0.624 1.0
As As15 1 0.113 0.882 0.876 1.0
As As16 1 0.708 0.632 0.237 1.0
As As17 1 0.208 0.368 0.263 1.0
As As18 1 0.292 0.368 0.763 1.0
As As19 1 0.792 0.632 0.737 1.0
O O20 1 0.296 0.891 0.506 1.0
O O21 1 0.796 0.109 0.994 1.0
O O22 1 0.704 0.109 0.494 1.0
O O23 1 0.204 0.891 0.006 1.0
O O24 1 0.315 0.868 0.235 1.0
O O25 1 0.815 0.132 0.265 1.0
O O26 1 0.685 0.132 0.765 1.0
O O27 1 0.185 0.868 0.735 1.0
O O28 1 0.485 0.671 0.402 1.0
O O29 1 0.985 0.329 0.098 1.0
O O30 1 0.515 0.329 0.598 1.0
O O31 1 0.015 0.671 0.902 1.0
O O32 1 0.486 0.102 0.356 1.0
O O33 1 0.986 0.898 0.144 1.0
O O34 1 0.514 0.898 0.644 1.0
O O35 1 0.014 0.102 0.856 1.0
O O36 1 0.632 0.872 0.198 1.0
O O37 1 0.132 0.128 0.302 1.0
O O38 1 0.368 0.128 0.802 1.0
O O39 1 0.868 0.872 0.698 1.0
O O40 1 0.797 0.603 0.103 1.0
O O41 1 0.297 0.397 0.397 1.0
O O42 1 0.203 0.397 0.897 1.0
O O43 1 0.703 0.603 0.603 1.0
O O44 1 0.600 0.430 0.244 1.0
O O45 1 0.100 0.570 0.256 1.0
O O46 1 0.400 0.570 0.756 1.0
O O47 1 0.900 0.430 0.744 1.0
O O48 1 0.805 0.614 0.360 1.0
O O49 1 0.305 0.386 0.140 1.0
O O50 1 0.195 0.386 0.640 1.0
O O51 1 0.695 0.614 0.860 1.0
[/CIF]
| false |
KTlHg2 | 0.786188 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.343
_cell_length_b 12.343
_cell_length_c 12.343
_cell_angle_alpha 119.419
_cell_angle_beta 117.128
_cell_angle_gamma 93.028
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlHg2
_chemical_formula_sum 'K1 Tl1 Hg2'
_cell_volume 1361.616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.000 0.000 0.000 1.0
Tl Tl1 1 0.500 0.000 0.500 1.0
Hg Hg2 1 0.260 0.000 0.260 1.0
Hg Hg3 1 0.740 0.000 0.740 1.0
[/CIF]
| false |
MgV3CoSn2(PO4)6 | 3.497917 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.224
_cell_length_b 8.512
_cell_length_c 8.556
_cell_angle_alpha 59.587
_cell_angle_beta 62.991
_cell_angle_gamma 63.503
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV3CoSn2(PO4)6
_chemical_formula_sum 'Mg1 V3 Co1 Sn2 P6 O24'
_cell_volume 495.283
_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 0.328 0.845 0.614 1.0
V V1 1 0.054 0.644 0.647 1.0
V V2 1 0.455 0.855 0.859 1.0
V V3 1 0.957 0.361 0.334 1.0
Co Co4 1 0.526 0.167 0.167 1.0
Sn Sn5 1 0.927 0.013 0.027 1.0
Sn Sn6 1 0.554 0.427 0.481 1.0
P P7 1 0.253 0.262 0.534 1.0
P P8 1 0.241 0.966 0.258 1.0
P P9 1 0.250 0.540 0.959 1.0
P P10 1 0.759 0.461 0.030 1.0
P P11 1 0.762 0.030 0.744 1.0
P P12 1 0.740 0.743 0.467 1.0
O O13 1 0.087 0.139 0.253 1.0
O O14 1 0.073 0.543 0.107 1.0
O O15 1 0.103 0.289 0.482 1.0
O O16 1 0.286 0.055 0.688 1.0
O O17 1 0.419 0.283 0.367 1.0
O O18 1 0.209 0.404 0.621 1.0
O O19 1 0.322 0.945 0.068 1.0
O O20 1 0.183 0.781 0.413 1.0
O O21 1 0.608 0.634 0.008 1.0
O O22 1 0.228 0.620 0.754 1.0
O O23 1 0.738 0.295 0.020 1.0
O O24 1 0.605 0.019 0.731 1.0
O O25 1 0.370 0.966 0.331 1.0
O O26 1 0.304 0.701 0.934 1.0
O O27 1 0.776 0.392 0.231 1.0
O O28 1 0.383 0.349 0.992 1.0
O O29 1 0.785 0.227 0.584 1.0
O O30 1 0.727 0.030 0.940 1.0
O O31 1 0.759 0.590 0.406 1.0
O O32 1 0.568 0.763 0.626 1.0
O O33 1 0.727 0.940 0.296 1.0
O O34 1 0.892 0.689 0.530 1.0
O O35 1 0.930 0.499 0.885 1.0
O O36 1 0.927 0.876 0.706 1.0
[/CIF]
| false |
Ga4Hg11(AsBr4)4 | 5.408251 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.930
_cell_length_b 7.930
_cell_length_c 23.324
_cell_angle_alpha 82.501
_cell_angle_beta 82.501
_cell_angle_gamma 59.363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga4Hg11(AsBr4)4
_chemical_formula_sum 'Ga4 Hg11 As4 Br16'
_cell_volume 1247.659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.639 0.639 0.110 1.0
Ga Ga1 1 0.361 0.361 0.890 1.0
Ga Ga2 1 0.759 0.759 0.614 1.0
Ga Ga3 1 0.241 0.241 0.386 1.0
Hg Hg4 1 0.032 0.032 0.884 1.0
Hg Hg5 1 0.766 0.766 0.283 1.0
Hg Hg6 1 0.471 0.471 0.557 1.0
Hg Hg7 1 0.733 0.235 0.721 1.0
Hg Hg8 1 0.267 0.765 0.279 1.0
Hg Hg9 1 0.765 0.267 0.279 1.0
Hg Hg10 1 0.235 0.733 0.721 1.0
Hg Hg11 1 0.529 0.529 0.443 1.0
Hg Hg12 1 0.968 0.968 0.116 1.0
Hg Hg13 1 0.000 0.000 0.000 1.0
Hg Hg14 1 0.234 0.234 0.717 1.0
As As15 1 0.943 0.943 0.231 1.0
As As16 1 0.057 0.057 0.769 1.0
As As17 1 0.586 0.586 0.330 1.0
As As18 1 0.414 0.414 0.670 1.0
Br Br19 1 0.534 0.049 0.851 1.0
Br Br20 1 0.071 0.071 0.421 1.0
Br Br21 1 0.531 0.531 0.851 1.0
Br Br22 1 0.434 0.930 0.585 1.0
Br Br23 1 0.738 0.738 0.717 1.0
Br Br24 1 0.337 0.337 0.991 1.0
Br Br25 1 0.466 0.951 0.149 1.0
Br Br26 1 0.951 0.466 0.149 1.0
Br Br27 1 0.469 0.469 0.149 1.0
Br Br28 1 0.566 0.070 0.415 1.0
Br Br29 1 0.663 0.663 0.009 1.0
Br Br30 1 0.930 0.434 0.585 1.0
Br Br31 1 0.262 0.262 0.283 1.0
Br Br32 1 0.070 0.566 0.415 1.0
Br Br33 1 0.929 0.929 0.579 1.0
Br Br34 1 0.049 0.534 0.851 1.0
[/CIF]
| false |
Ce7Ti4(Se2O)6 | 6.109399 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.846
_cell_length_b 11.124
_cell_length_c 14.207
_cell_angle_alpha 90.355
_cell_angle_beta 82.220
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7Ti4(Se2O)6
_chemical_formula_sum 'Ce7 Ti4 Se12 O6'
_cell_volume 602.255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.198 0.421 0.605 1.0
Ce Ce1 1 0.800 0.577 0.400 1.0
Ce Ce2 1 0.568 0.771 0.865 1.0
Ce Ce3 1 0.437 0.233 0.127 1.0
Ce Ce4 1 0.056 0.268 0.888 1.0
Ce Ce5 1 0.947 0.732 0.106 1.0
Ce Ce6 1 0.323 0.955 0.354 1.0
Ti Ti7 1 0.501 0.500 0.999 1.0
Ti Ti8 1 0.209 0.734 0.582 1.0
Ti Ti9 1 0.788 0.268 0.425 1.0
Ti Ti10 1 0.001 0.001 0.999 1.0
Se Se11 1 0.363 0.709 0.273 1.0
Se Se12 1 0.636 0.293 0.727 1.0
Se Se13 1 0.139 0.868 0.721 1.0
Se Se14 1 0.861 0.126 0.278 1.0
Se Se15 1 0.437 0.951 0.126 1.0
Se Se16 1 0.561 0.048 0.879 1.0
Se Se17 1 0.339 0.381 0.323 1.0
Se Se18 1 0.662 0.618 0.675 1.0
Se Se19 1 0.064 0.541 0.872 1.0
Se Se20 1 0.936 0.460 0.128 1.0
Se Se21 1 0.757 0.843 0.487 1.0
Se Se22 1 0.246 0.156 0.507 1.0
O O23 1 0.485 0.671 0.030 1.0
O O24 1 0.515 0.329 0.970 1.0
O O25 1 0.022 0.833 0.956 1.0
O O26 1 0.977 0.168 0.045 1.0
O O27 1 0.253 0.595 0.494 1.0
O O28 1 0.746 0.406 0.507 1.0
[/CIF]
| false |
H6PdC2(SO3)2 | 2.348548 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.935
_cell_length_b 11.418
_cell_length_c 8.071
_cell_angle_alpha 90.000
_cell_angle_beta 112.751
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6PdC2(SO3)2
_chemical_formula_sum 'H12 Pd2 C4 S4 O12'
_cell_volume 419.443
_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
H H0 1 0.486 0.164 0.545 1.0
H H1 1 0.486 0.336 0.045 1.0
H H2 1 0.514 0.836 0.455 1.0
H H3 1 0.514 0.664 0.955 1.0
H H4 1 0.333 0.264 0.659 1.0
H H5 1 0.333 0.236 0.159 1.0
H H6 1 0.667 0.737 0.341 1.0
H H7 1 0.667 0.763 0.841 1.0
H H8 1 0.093 0.167 0.485 1.0
H H9 1 0.093 0.333 0.985 1.0
H H10 1 0.907 0.833 0.515 1.0
H H11 1 0.907 0.667 0.015 1.0
Pd Pd12 1 0.000 0.000 0.000 1.0
Pd Pd13 1 0.000 0.500 0.500 1.0
C C14 1 0.309 0.178 0.593 1.0
C C15 1 0.309 0.322 0.093 1.0
C C16 1 0.691 0.822 0.407 1.0
C C17 1 0.691 0.678 0.907 1.0
S S18 1 0.351 0.066 0.753 1.0
S S19 1 0.351 0.434 0.253 1.0
S S20 1 0.649 0.934 0.247 1.0
S S21 1 0.649 0.566 0.747 1.0
O O22 1 0.625 0.097 0.916 1.0
O O23 1 0.625 0.403 0.416 1.0
O O24 1 0.375 0.903 0.084 1.0
O O25 1 0.375 0.597 0.584 1.0
O O26 1 0.091 0.086 0.804 1.0
O O27 1 0.091 0.414 0.304 1.0
O O28 1 0.909 0.914 0.196 1.0
O O29 1 0.909 0.586 0.696 1.0
O O30 1 0.362 0.952 0.677 1.0
O O31 1 0.362 0.548 0.177 1.0
O O32 1 0.638 0.048 0.323 1.0
O O33 1 0.638 0.452 0.823 1.0
[/CIF]
| false |
K5(DyI4)3 | 4.30073 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.870
_cell_length_b 14.870
_cell_length_c 4.448
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5(DyI4)3
_chemical_formula_sum 'K5 Dy3 I12'
_cell_volume 851.691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.717 0.000 0.500 1.0
K K1 1 0.283 0.283 0.500 1.0
K K2 1 0.000 0.717 0.500 1.0
K K3 1 0.667 0.333 0.500 1.0
K K4 1 0.333 0.667 0.500 1.0
Dy Dy5 1 0.324 0.000 0.000 1.0
Dy Dy6 1 0.000 0.324 0.000 1.0
Dy Dy7 1 0.676 0.676 0.000 1.0
I I8 1 0.176 0.000 0.500 1.0
I I9 1 0.239 0.444 0.000 1.0
I I10 1 0.556 0.795 0.000 1.0
I I11 1 0.000 0.176 0.500 1.0
I I12 1 0.824 0.824 0.500 1.0
I I13 1 0.000 0.468 0.500 1.0
I I14 1 0.468 0.000 0.500 1.0
I I15 1 0.532 0.532 0.500 1.0
I I16 1 0.761 0.205 0.000 1.0
I I17 1 0.444 0.239 0.000 1.0
I I18 1 0.795 0.556 0.000 1.0
I I19 1 0.205 0.761 0.000 1.0
[/CIF]
| false |
Li4V3CrO8 | 3.958237 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.970
_cell_length_b 5.970
_cell_length_c 5.970
_cell_angle_alpha 60.244
_cell_angle_beta 60.244
_cell_angle_gamma 60.244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3CrO8
_chemical_formula_sum 'Li4 V3 Cr1 O8'
_cell_volume 151.269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.500 1.0
Li Li1 1 0.000 0.000 0.500 1.0
Li Li2 1 0.000 0.500 0.000 1.0
Li Li3 1 0.500 0.000 0.000 1.0
V V4 1 0.500 0.500 0.000 1.0
V V5 1 0.500 0.000 0.500 1.0
V V6 1 0.000 0.500 0.500 1.0
Cr Cr7 1 0.000 0.000 0.000 1.0
O O8 1 0.742 0.742 0.742 1.0
O O9 1 0.241 0.241 0.745 1.0
O O10 1 0.241 0.745 0.241 1.0
O O11 1 0.258 0.258 0.258 1.0
O O12 1 0.745 0.241 0.241 1.0
O O13 1 0.759 0.759 0.255 1.0
O O14 1 0.759 0.255 0.759 1.0
O O15 1 0.255 0.759 0.759 1.0
[/CIF]
| false |
Na3HfSi2GePO12 | 3.926519 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.892
_cell_length_b 8.886
_cell_length_c 22.224
_cell_angle_alpha 90.079
_cell_angle_beta 89.864
_cell_angle_gamma 120.011
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HfSi2GePO12
_chemical_formula_sum 'Na18 Hf6 Si12 Ge6 P6 O72'
_cell_volume 1520.516
_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
Na Na0 1 0.999 0.997 0.500 1.0
Na Na1 1 0.007 0.002 0.002 1.0
Na Na2 1 0.666 0.328 0.831 1.0
Na Na3 1 0.673 0.335 0.337 1.0
Na Na4 1 0.331 0.660 0.167 1.0
Na Na5 1 0.337 0.667 0.664 1.0
Na Na6 1 0.637 0.002 0.251 1.0
Na Na7 1 1.000 0.629 0.252 1.0
Na Na8 1 0.997 0.362 0.749 1.0
Na Na9 1 0.369 0.002 0.750 1.0
Na Na10 1 0.300 0.335 0.583 1.0
Na Na11 1 0.668 0.965 0.584 1.0
Na Na12 1 0.666 0.693 0.085 1.0
Na Na13 1 0.032 0.333 0.086 1.0
Na Na14 1 0.975 0.669 0.918 1.0
Na Na15 1 0.331 0.299 0.918 1.0
Na Na16 1 0.332 0.031 0.418 1.0
Na Na17 1 0.700 0.666 0.419 1.0
Hf Hf18 1 0.999 0.007 0.850 1.0
Hf Hf19 1 0.666 0.339 0.189 1.0
Hf Hf20 1 0.663 0.328 0.983 1.0
Hf Hf21 1 0.327 0.668 0.020 1.0
Hf Hf22 1 0.331 0.660 0.315 1.0
Hf Hf23 1 0.341 0.669 0.811 1.0
Si Si24 1 0.720 0.722 0.250 1.0
Si Si25 1 0.004 0.278 0.250 1.0
Si Si26 1 0.295 0.288 0.744 1.0
Si Si27 1 0.713 0.007 0.742 1.0
Si Si28 1 0.375 0.043 0.583 1.0
Si Si29 1 0.670 0.621 0.583 1.0
Si Si30 1 0.964 0.639 0.086 1.0
Si Si31 1 0.363 0.323 0.085 1.0
Si Si32 1 0.036 0.371 0.916 1.0
Si Si33 1 0.336 0.964 0.914 1.0
Si Si34 1 0.631 0.967 0.419 1.0
Si Si35 1 0.038 0.662 0.419 1.0
Ge Ge36 1 0.989 0.995 0.355 1.0
Ge Ge37 1 0.999 0.990 0.646 1.0
Ge Ge38 1 0.008 0.002 0.149 1.0
Ge Ge39 1 0.656 0.328 0.683 1.0
Ge Ge40 1 0.674 0.336 0.484 1.0
Ge Ge41 1 0.339 0.681 0.519 1.0
P P42 1 0.280 0.002 0.252 1.0
P P43 1 0.989 0.703 0.746 1.0
P P44 1 0.957 0.339 0.583 1.0
P P45 1 0.671 0.038 0.087 1.0
P P46 1 0.628 0.668 0.918 1.0
P P47 1 0.329 0.371 0.421 1.0
O O48 1 0.201 0.030 0.310 1.0
O O49 1 0.841 0.801 0.311 1.0
O O50 1 0.967 0.153 0.309 1.0
O O51 1 0.217 0.171 0.805 1.0
O O52 1 0.962 0.781 0.805 1.0
O O53 1 0.832 0.046 0.802 1.0
O O54 1 0.806 0.972 0.685 1.0
O O55 1 0.160 0.192 0.687 1.0
O O56 1 0.034 0.832 0.693 1.0
O O57 1 0.807 0.842 0.190 1.0
O O58 1 0.031 0.195 0.188 1.0
O O59 1 0.164 0.964 0.195 1.0
O O60 1 0.875 0.369 0.641 1.0
O O61 1 0.502 0.124 0.642 1.0
O O62 1 0.627 0.489 0.640 1.0
O O63 1 0.876 0.508 0.143 1.0
O O64 1 0.639 0.119 0.143 1.0
O O65 1 0.496 0.364 0.141 1.0
O O66 1 0.446 0.295 0.024 1.0
O O67 1 0.842 0.554 0.026 1.0
O O68 1 0.703 0.157 0.031 1.0
O O69 1 0.464 0.172 0.524 1.0
O O70 1 0.700 0.534 0.522 1.0
O O71 1 0.832 0.297 0.529 1.0
O O72 1 0.548 0.696 0.975 1.0
O O73 1 0.160 0.456 0.975 1.0
O O74 1 0.300 0.838 0.972 1.0
O O75 1 0.542 0.833 0.477 1.0
O O76 1 0.299 0.457 0.477 1.0
O O77 1 0.177 0.707 0.475 1.0
O O78 1 0.119 0.631 0.357 1.0
O O79 1 0.507 0.884 0.359 1.0
O O80 1 0.368 0.492 0.365 1.0
O O81 1 0.127 0.493 0.857 1.0
O O82 1 0.363 0.876 0.854 1.0
O O83 1 0.509 0.635 0.863 1.0
O O84 1 0.026 0.844 0.412 1.0
O O85 1 0.819 0.973 0.412 1.0
O O86 1 0.171 0.188 0.412 1.0
O O87 1 0.026 0.184 0.912 1.0
O O88 1 0.157 0.973 0.911 1.0
O O89 1 0.811 0.825 0.911 1.0
O O90 1 0.973 0.172 0.587 1.0
O O91 1 0.184 0.031 0.591 1.0
O O92 1 0.839 0.820 0.590 1.0
O O93 1 0.971 0.825 0.094 1.0
O O94 1 0.837 0.025 0.090 1.0
O O95 1 0.168 0.154 0.092 1.0
O O96 1 0.699 0.186 0.738 1.0
O O97 1 0.486 0.302 0.739 1.0
O O98 1 0.832 0.520 0.739 1.0
O O99 1 0.704 0.531 0.248 1.0
O O100 1 0.827 0.295 0.247 1.0
O O101 1 0.464 0.157 0.247 1.0
O O102 1 0.643 0.503 0.922 1.0
O O103 1 0.853 0.365 0.921 1.0
O O104 1 0.501 0.158 0.919 1.0
O O105 1 0.639 0.155 0.429 1.0
O O106 1 0.497 0.357 0.424 1.0
O O107 1 0.841 0.494 0.427 1.0
O O108 1 0.351 0.501 0.081 1.0
O O109 1 0.149 0.647 0.081 1.0
O O110 1 0.514 0.856 0.079 1.0
O O111 1 0.364 0.852 0.576 1.0
O O112 1 0.491 0.638 0.575 1.0
O O113 1 0.142 0.498 0.576 1.0
O O114 1 0.299 0.836 0.255 1.0
O O115 1 0.530 0.708 0.254 1.0
O O116 1 0.168 0.478 0.253 1.0
O O117 1 0.302 0.474 0.750 1.0
O O118 1 0.157 0.689 0.751 1.0
O O119 1 0.517 0.840 0.748 1.0
[/CIF]
| true |
CsC2I3N2 | 3.605444 | Pmmn | 59 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.627
_cell_length_b 6.796
_cell_length_c 16.571
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsC2I3N2
_chemical_formula_sum 'Cs2 C4 I6 N4'
_cell_volume 521.040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.318 0.500 0.000 1.0
Cs Cs1 1 0.682 0.000 0.500 1.0
C C2 1 0.219 0.000 0.288 1.0
C C3 1 0.781 0.500 0.212 1.0
C C4 1 0.781 0.500 0.788 1.0
C C5 1 0.219 0.000 0.712 1.0
I I6 1 0.407 0.000 0.825 1.0
I I7 1 0.747 0.000 0.000 1.0
I I8 1 0.407 0.000 0.175 1.0
I I9 1 0.253 0.500 0.500 1.0
I I10 1 0.593 0.500 0.675 1.0
I I11 1 0.593 0.500 0.325 1.0
N N12 1 0.873 0.500 0.854 1.0
N N13 1 0.873 0.500 0.146 1.0
N N14 1 0.127 0.000 0.646 1.0
N N15 1 0.127 0.000 0.354 1.0
[/CIF]
| false |
Li6MnS4 | 2.019677 | P4_2/nmc | 137 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.014
_cell_length_b 8.014
_cell_length_c 5.757
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6MnS4
_chemical_formula_sum 'Li12 Mn2 S8'
_cell_volume 369.725
_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
Li Li0 1 0.272 0.272 0.500 1.0
Li Li1 1 0.728 0.272 0.500 1.0
Li Li2 1 0.000 0.500 0.460 1.0
Li Li3 1 0.000 0.500 0.960 1.0
Li Li4 1 0.272 0.728 0.500 1.0
Li Li5 1 0.728 0.728 0.500 1.0
Li Li6 1 0.772 0.772 0.000 1.0
Li Li7 1 0.228 0.772 0.000 1.0
Li Li8 1 0.500 0.000 0.040 1.0
Li Li9 1 0.500 0.000 0.540 1.0
Li Li10 1 0.772 0.228 0.000 1.0
Li Li11 1 0.228 0.228 0.000 1.0
Mn Mn12 1 0.500 0.500 0.000 1.0
Mn Mn13 1 0.000 0.000 0.500 1.0
S S14 1 0.000 0.258 0.717 1.0
S S15 1 0.758 0.500 0.217 1.0
S S16 1 0.242 0.500 0.217 1.0
S S17 1 0.000 0.742 0.717 1.0
S S18 1 0.500 0.758 0.783 1.0
S S19 1 0.742 0.000 0.283 1.0
S S20 1 0.258 0.000 0.283 1.0
S S21 1 0.500 0.242 0.783 1.0
[/CIF]
| false |
La3Pb | 7.934105 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.073
_cell_length_b 5.073
_cell_length_c 5.073
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pb
_chemical_formula_sum 'La3 Pb1'
_cell_volume 130.580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.500 0.500 0.000 1.0
La La1 1 0.500 0.000 0.500 1.0
La La2 1 0.000 0.500 0.500 1.0
Pb Pb3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
MoN | 8.040209 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.068
_cell_length_b 6.068
_cell_length_c 5.110
_cell_angle_alpha 82.972
_cell_angle_beta 82.972
_cell_angle_gamma 100.374
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo8 N8'
_cell_volume 181.658
_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
Mo Mo0 1 0.875 0.875 0.768 1.0
Mo Mo1 1 0.125 0.125 0.232 1.0
Mo Mo2 1 0.399 0.025 0.727 1.0
Mo Mo3 1 0.025 0.399 0.727 1.0
Mo Mo4 1 0.516 0.516 0.740 1.0
Mo Mo5 1 0.601 0.975 0.273 1.0
Mo Mo6 1 0.975 0.601 0.273 1.0
Mo Mo7 1 0.483 0.483 0.260 1.0
N N8 1 0.314 0.686 0.500 1.0
N N9 1 0.686 0.314 0.500 1.0
N N10 1 0.200 0.458 0.050 1.0
N N11 1 0.542 0.800 0.950 1.0
N N12 1 0.131 0.869 0.000 1.0
N N13 1 0.458 0.200 0.050 1.0
N N14 1 0.869 0.131 0.000 1.0
N N15 1 0.800 0.542 0.950 1.0
[/CIF]
| false |
NaNb2O4 | 4.945604 | Pbcm | 57 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.140
_cell_length_b 5.925
_cell_length_c 12.031
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb2O4
_chemical_formula_sum 'Na4 Nb8 O16'
_cell_volume 366.382
_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
Na Na0 1 0.812 0.250 0.004 1.0
Na Na1 1 0.812 0.750 0.496 1.0
Na Na2 1 0.188 0.250 0.504 1.0
Na Na3 1 0.188 0.750 0.996 1.0
Nb Nb4 1 0.655 0.000 0.250 1.0
Nb Nb5 1 0.655 0.500 0.250 1.0
Nb Nb6 1 0.838 0.250 0.747 1.0
Nb Nb7 1 0.838 0.750 0.753 1.0
Nb Nb8 1 0.162 0.250 0.247 1.0
Nb Nb9 1 0.162 0.750 0.253 1.0
Nb Nb10 1 0.345 0.000 0.750 1.0
Nb Nb11 1 0.345 0.500 0.750 1.0
O O12 1 0.504 0.250 0.646 1.0
O O13 1 0.504 0.750 0.854 1.0
O O14 1 0.512 0.250 0.852 1.0
O O15 1 0.512 0.750 0.648 1.0
O O16 1 0.990 0.503 0.146 1.0
O O17 1 0.990 0.997 0.146 1.0
O O18 1 0.990 0.003 0.354 1.0
O O19 1 0.990 0.497 0.354 1.0
O O20 1 0.010 0.503 0.646 1.0
O O21 1 0.010 0.003 0.854 1.0
O O22 1 0.010 0.497 0.854 1.0
O O23 1 0.010 0.997 0.646 1.0
O O24 1 0.488 0.750 0.148 1.0
O O25 1 0.488 0.250 0.352 1.0
O O26 1 0.496 0.250 0.146 1.0
O O27 1 0.496 0.750 0.354 1.0
[/CIF]
| false |
Ca(NO4)2 | 1.79895 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.100
_cell_length_b 5.100
_cell_length_c 14.566
_cell_angle_alpha 78.659
_cell_angle_beta 78.659
_cell_angle_gamma 81.788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NO4)2
_chemical_formula_sum 'Ca2 N4 O16'
_cell_volume 362.000
_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 0.900 0.100 0.750 1.0
Ca Ca1 1 0.100 0.900 0.250 1.0
N N2 1 0.463 0.062 0.654 1.0
N N3 1 0.938 0.537 0.846 1.0
N N4 1 0.537 0.938 0.346 1.0
N N5 1 0.062 0.463 0.154 1.0
O O6 1 0.408 0.168 0.731 1.0
O O7 1 0.832 0.592 0.769 1.0
O O8 1 0.592 0.832 0.269 1.0
O O9 1 0.168 0.408 0.231 1.0
O O10 1 0.703 0.034 0.614 1.0
O O11 1 0.966 0.297 0.886 1.0
O O12 1 0.297 0.966 0.386 1.0
O O13 1 0.034 0.703 0.114 1.0
O O14 1 0.273 0.990 0.625 1.0
O O15 1 0.010 0.727 0.875 1.0
O O16 1 0.727 0.010 0.375 1.0
O O17 1 0.990 0.273 0.125 1.0
O O18 1 0.993 0.528 0.540 1.0
O O19 1 0.472 0.007 0.960 1.0
O O20 1 0.007 0.472 0.460 1.0
O O21 1 0.528 0.993 0.040 1.0
[/CIF]
| false |
Na3CoO3 | 3.041754 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.630
_cell_length_b 6.444
_cell_length_c 6.896
_cell_angle_alpha 63.843
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3CoO3
_chemical_formula_sum 'Na12 Co4 O12'
_cell_volume 384.107
_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
Na Na0 1 0.210 0.036 0.991 1.0
Na Na1 1 0.290 0.536 0.991 1.0
Na Na2 1 0.058 0.249 0.238 1.0
Na Na3 1 0.781 0.209 0.464 1.0
Na Na4 1 0.442 0.749 0.238 1.0
Na Na5 1 0.281 0.291 0.536 1.0
Na Na6 1 0.719 0.709 0.464 1.0
Na Na7 1 0.558 0.251 0.762 1.0
Na Na8 1 0.219 0.791 0.536 1.0
Na Na9 1 0.942 0.751 0.762 1.0
Na Na10 1 0.710 0.464 0.009 1.0
Na Na11 1 0.790 0.964 0.009 1.0
Co Co12 1 0.487 0.182 0.270 1.0
Co Co13 1 0.013 0.682 0.270 1.0
Co Co14 1 0.987 0.318 0.730 1.0
Co Co15 1 0.513 0.818 0.730 1.0
O O16 1 0.610 0.046 0.173 1.0
O O17 1 0.304 0.139 0.261 1.0
O O18 1 0.890 0.546 0.173 1.0
O O19 1 0.554 0.400 0.335 1.0
O O20 1 0.196 0.639 0.261 1.0
O O21 1 0.054 0.100 0.665 1.0
O O22 1 0.946 0.900 0.335 1.0
O O23 1 0.804 0.361 0.739 1.0
O O24 1 0.446 0.600 0.665 1.0
O O25 1 0.110 0.454 0.827 1.0
O O26 1 0.696 0.861 0.739 1.0
O O27 1 0.390 0.954 0.827 1.0
[/CIF]
| false |
Ba2Nd2Co4O11 | 6.640584 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.654
_cell_length_b 8.654
_cell_length_c 8.654
_cell_angle_alpha 142.011
_cell_angle_beta 142.011
_cell_angle_gamma 54.813
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Nd2Co4O11
_chemical_formula_sum 'Ba2 Nd2 Co4 O11'
_cell_volume 243.774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.250 0.750 0.500 1.0
Ba Ba1 1 0.750 0.250 0.500 1.0
Nd Nd2 1 0.000 0.500 0.500 1.0
Nd Nd3 1 0.500 0.000 0.500 1.0
Co Co4 1 0.622 0.622 0.000 1.0
Co Co5 1 0.121 0.121 0.000 1.0
Co Co6 1 0.879 0.879 0.000 1.0
Co Co7 1 0.378 0.378 0.000 1.0
O O8 1 0.840 0.368 0.000 1.0
O O9 1 0.368 0.840 0.000 1.0
O O10 1 0.160 0.632 0.000 1.0
O O11 1 0.632 0.160 0.000 1.0
O O12 1 0.840 0.840 0.472 1.0
O O13 1 0.368 0.368 0.528 1.0
O O14 1 0.160 0.160 0.528 1.0
O O15 1 0.632 0.632 0.472 1.0
O O16 1 0.761 0.761 0.000 1.0
O O17 1 0.239 0.239 0.000 1.0
O O18 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
In2SnHg | 0.748615 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.012
_cell_length_b 12.012
_cell_length_c 12.012
_cell_angle_alpha 122.296
_cell_angle_beta 118.366
_cell_angle_gamma 89.462
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2SnHg
_chemical_formula_sum 'In2 Sn1 Hg1'
_cell_volume 1217.621
_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
In In0 1 0.000 0.240 0.240 1.0
In In1 1 0.000 0.760 0.760 1.0
Sn Sn2 1 0.000 0.000 0.000 1.0
Hg Hg3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
VAsNO4F | 3.08454 | Pna2_1 | 33 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.597
_cell_length_b 10.889
_cell_length_c 13.361
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAsNO4F
_chemical_formula_sum 'V8 As8 N8 O32 F8'
_cell_volume 959.825
_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
V V0 1 0.245 0.128 0.252 1.0
V V1 1 0.755 0.628 0.748 1.0
V V2 1 0.255 0.128 0.752 1.0
V V3 1 0.745 0.628 0.248 1.0
V V4 1 0.494 0.377 0.392 1.0
V V5 1 0.506 0.877 0.608 1.0
V V6 1 0.006 0.377 0.892 1.0
V V7 1 0.994 0.877 0.108 1.0
As As8 1 0.996 0.380 0.316 1.0
As As9 1 0.004 0.880 0.684 1.0
As As10 1 0.504 0.380 0.816 1.0
As As11 1 0.496 0.880 0.184 1.0
As As12 1 0.179 0.125 0.001 1.0
As As13 1 0.821 0.625 0.999 1.0
As As14 1 0.321 0.125 0.501 1.0
As As15 1 0.679 0.625 0.499 1.0
N N16 1 0.313 0.446 0.107 1.0
N N17 1 0.687 0.946 0.893 1.0
N N18 1 0.187 0.446 0.607 1.0
N N19 1 0.813 0.946 0.393 1.0
N N20 1 0.718 0.201 0.110 1.0
N N21 1 0.282 0.701 0.890 1.0
N N22 1 0.782 0.201 0.610 1.0
N N23 1 0.218 0.701 0.390 1.0
O O24 1 0.175 0.110 0.396 1.0
O O25 1 0.825 0.610 0.604 1.0
O O26 1 0.325 0.110 0.896 1.0
O O27 1 0.675 0.610 0.104 1.0
O O28 1 0.051 0.254 0.241 1.0
O O29 1 0.949 0.754 0.759 1.0
O O30 1 0.449 0.254 0.741 1.0
O O31 1 0.551 0.754 0.259 1.0
O O32 1 0.008 0.008 0.014 1.0
O O33 1 0.992 0.508 0.986 1.0
O O34 1 0.492 0.008 0.514 1.0
O O35 1 0.508 0.508 0.486 1.0
O O36 1 0.474 0.255 0.483 1.0
O O37 1 0.526 0.755 0.517 1.0
O O38 1 0.026 0.255 0.983 1.0
O O39 1 0.974 0.755 0.017 1.0
O O40 1 0.318 0.147 0.108 1.0
O O41 1 0.682 0.647 0.892 1.0
O O42 1 0.182 0.147 0.608 1.0
O O43 1 0.818 0.647 0.392 1.0
O O44 1 0.440 0.002 0.263 1.0
O O45 1 0.560 0.502 0.737 1.0
O O46 1 0.060 0.002 0.763 1.0
O O47 1 0.940 0.502 0.237 1.0
O O48 1 0.292 0.853 0.109 1.0
O O49 1 0.708 0.353 0.891 1.0
O O50 1 0.208 0.853 0.609 1.0
O O51 1 0.792 0.353 0.391 1.0
O O52 1 0.204 0.414 0.387 1.0
O O53 1 0.796 0.914 0.613 1.0
O O54 1 0.296 0.414 0.887 1.0
O O55 1 0.704 0.914 0.113 1.0
F F56 1 0.043 0.999 0.218 1.0
F F57 1 0.957 0.499 0.782 1.0
F F58 1 0.457 0.999 0.718 1.0
F F59 1 0.543 0.499 0.282 1.0
F F60 1 0.449 0.254 0.282 1.0
F F61 1 0.551 0.754 0.718 1.0
F F62 1 0.051 0.254 0.782 1.0
F F63 1 0.949 0.754 0.218 1.0
[/CIF]
| true |
LaMgI5 | 4.685623 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.344
_cell_length_b 7.774
_cell_length_c 17.440
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 106.223
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgI5
_chemical_formula_sum 'La2 Mg2 I10'
_cell_volume 565.417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.485 0.969 0.250 1.0
La La1 1 0.515 0.031 0.750 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
Mg Mg3 1 0.000 0.000 0.500 1.0
I I4 1 0.101 0.201 0.144 1.0
I I5 1 0.101 0.201 0.356 1.0
I I6 1 0.390 0.781 0.065 1.0
I I7 1 0.169 0.338 0.750 1.0
I I8 1 0.390 0.781 0.435 1.0
I I9 1 0.610 0.219 0.565 1.0
I I10 1 0.610 0.219 0.935 1.0
I I11 1 0.831 0.662 0.250 1.0
I I12 1 0.899 0.799 0.644 1.0
I I13 1 0.899 0.799 0.856 1.0
[/CIF]
| false |
Y2Co2O7 | 5.556367 | Fd-3m | 227 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.011
_cell_length_b 7.011
_cell_length_c 7.011
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co2O7
_chemical_formula_sum 'Y4 Co4 O14'
_cell_volume 243.669
_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 0.625 0.625 0.125 1.0
Y Y1 1 0.625 0.125 0.625 1.0
Y Y2 1 0.125 0.625 0.625 1.0
Y Y3 1 0.625 0.625 0.625 1.0
Co Co4 1 0.125 0.125 0.625 1.0
Co Co5 1 0.125 0.625 0.125 1.0
Co Co6 1 0.625 0.125 0.125 1.0
Co Co7 1 0.125 0.125 0.125 1.0
O O8 1 0.750 0.750 0.750 1.0
O O9 1 0.500 0.500 0.500 1.0
O O10 1 0.047 0.453 0.047 1.0
O O11 1 0.797 0.203 0.797 1.0
O O12 1 0.047 0.047 0.453 1.0
O O13 1 0.453 0.047 0.047 1.0
O O14 1 0.047 0.453 0.453 1.0
O O15 1 0.453 0.453 0.047 1.0
O O16 1 0.453 0.047 0.453 1.0
O O17 1 0.203 0.797 0.797 1.0
O O18 1 0.797 0.203 0.203 1.0
O O19 1 0.203 0.797 0.203 1.0
O O20 1 0.797 0.797 0.203 1.0
O O21 1 0.203 0.203 0.797 1.0
[/CIF]
| false |
NaC2N3 | 2.004102 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 23.284
_cell_length_b 3.506
_cell_length_c 10.985
_cell_angle_alpha 80.799
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaC2N3
_chemical_formula_sum 'Na12 C24 N36'
_cell_volume 885.224
_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
Na Na0 1 0.387 0.751 0.926 1.0
Na Na1 1 0.257 0.177 0.507 1.0
Na Na2 1 0.489 0.390 0.353 1.0
Na Na3 1 0.511 0.610 0.647 1.0
Na Na4 1 0.243 0.177 0.007 1.0
Na Na5 1 0.011 0.390 0.853 1.0
Na Na6 1 0.613 0.249 0.074 1.0
Na Na7 1 0.887 0.249 0.574 1.0
Na Na8 1 0.757 0.823 0.993 1.0
Na Na9 1 0.989 0.610 0.147 1.0
Na Na10 1 0.113 0.751 0.426 1.0
Na Na11 1 0.743 0.823 0.493 1.0
C C12 1 0.972 0.791 0.379 1.0
C C13 1 0.295 0.722 0.225 1.0
C C14 1 0.117 0.980 0.676 1.0
C C15 1 0.647 0.119 0.624 1.0
C C16 1 0.406 0.056 0.531 1.0
C C17 1 0.795 0.278 0.275 1.0
C C18 1 0.707 0.560 0.235 1.0
C C19 1 0.147 0.881 0.876 1.0
C C20 1 0.906 0.944 0.969 1.0
C C21 1 0.705 0.278 0.775 1.0
C C22 1 0.472 0.209 0.121 1.0
C C23 1 0.853 0.119 0.124 1.0
C C24 1 0.094 0.056 0.031 1.0
C C25 1 0.594 0.944 0.469 1.0
C C26 1 0.353 0.881 0.376 1.0
C C27 1 0.205 0.722 0.725 1.0
C C28 1 0.883 0.020 0.324 1.0
C C29 1 0.617 0.020 0.824 1.0
C C30 1 0.528 0.791 0.879 1.0
C C31 1 0.207 0.440 0.265 1.0
C C32 1 0.383 0.980 0.176 1.0
C C33 1 0.793 0.560 0.735 1.0
C C34 1 0.028 0.209 0.621 1.0
C C35 1 0.293 0.440 0.765 1.0
N N36 1 0.333 0.852 0.136 1.0
N N37 1 0.896 0.015 0.204 1.0
N N38 1 0.672 0.698 0.165 1.0
N N39 1 0.667 0.148 0.864 1.0
N N40 1 0.052 0.172 0.070 1.0
N N41 1 0.858 0.073 0.004 1.0
N N42 1 0.604 0.015 0.704 1.0
N N43 1 0.802 0.263 0.154 1.0
N N44 1 0.079 0.111 0.586 1.0
N N45 1 0.396 0.985 0.296 1.0
N N46 1 0.448 0.172 0.570 1.0
N N47 1 0.755 0.425 0.817 1.0
N N48 1 0.518 0.303 0.147 1.0
N N49 1 0.482 0.697 0.853 1.0
N N50 1 0.833 0.148 0.364 1.0
N N51 1 0.302 0.737 0.346 1.0
N N52 1 0.828 0.698 0.665 1.0
N N53 1 0.245 0.575 0.183 1.0
N N54 1 0.104 0.985 0.796 1.0
N N55 1 0.579 0.889 0.914 1.0
N N56 1 0.948 0.828 0.930 1.0
N N57 1 0.982 0.303 0.647 1.0
N N58 1 0.642 0.073 0.504 1.0
N N59 1 0.328 0.302 0.835 1.0
N N60 1 0.358 0.927 0.496 1.0
N N61 1 0.421 0.111 0.086 1.0
N N62 1 0.172 0.302 0.335 1.0
N N63 1 0.698 0.263 0.654 1.0
N N64 1 0.018 0.697 0.353 1.0
N N65 1 0.167 0.852 0.636 1.0
N N66 1 0.255 0.575 0.683 1.0
N N67 1 0.745 0.425 0.317 1.0
N N68 1 0.198 0.737 0.846 1.0
N N69 1 0.921 0.889 0.414 1.0
N N70 1 0.142 0.927 0.996 1.0
N N71 1 0.552 0.828 0.430 1.0
[/CIF]
| true |
EuMg2Cu9 | 7.161103 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.071
_cell_length_b 5.071
_cell_length_c 16.089
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMg2Cu9
_chemical_formula_sum 'Eu2 Mg4 Cu18'
_cell_volume 358.254
_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
Eu Eu0 1 0.667 0.333 0.250 1.0
Eu Eu1 1 0.333 0.667 0.750 1.0
Mg Mg2 1 0.667 0.333 0.468 1.0
Mg Mg3 1 0.333 0.667 0.968 1.0
Mg Mg4 1 0.667 0.333 0.032 1.0
Mg Mg5 1 0.333 0.667 0.532 1.0
Cu Cu6 1 0.333 0.667 0.250 1.0
Cu Cu7 1 0.667 0.333 0.750 1.0
Cu Cu8 1 0.168 0.832 0.378 1.0
Cu Cu9 1 0.168 0.337 0.378 1.0
Cu Cu10 1 0.000 0.000 0.750 1.0
Cu Cu11 1 0.000 0.000 0.250 1.0
Cu Cu12 1 0.000 0.000 0.000 1.0
Cu Cu13 1 0.000 0.000 0.500 1.0
Cu Cu14 1 0.168 0.337 0.122 1.0
Cu Cu15 1 0.832 0.168 0.622 1.0
Cu Cu16 1 0.337 0.168 0.622 1.0
Cu Cu17 1 0.663 0.832 0.122 1.0
Cu Cu18 1 0.168 0.832 0.122 1.0
Cu Cu19 1 0.832 0.663 0.878 1.0
Cu Cu20 1 0.832 0.168 0.878 1.0
Cu Cu21 1 0.832 0.663 0.622 1.0
Cu Cu22 1 0.337 0.168 0.878 1.0
Cu Cu23 1 0.663 0.832 0.378 1.0
[/CIF]
| false |
Li2FeF4 | 2.947793 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.819
_cell_length_b 7.056
_cell_length_c 10.554
_cell_angle_alpha 89.225
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeF4
_chemical_formula_sum 'Li16 Fe8 F32'
_cell_volume 656.694
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.558 0.823 0.649 1.0
Li Li1 1 0.063 0.745 0.866 1.0
Li Li2 1 0.942 0.823 0.149 1.0
Li Li3 1 0.437 0.745 0.366 1.0
Li Li4 1 0.417 0.707 0.888 1.0
Li Li5 1 0.889 0.738 0.628 1.0
Li Li6 1 0.083 0.707 0.388 1.0
Li Li7 1 0.611 0.738 0.128 1.0
Li Li8 1 0.389 0.262 0.872 1.0
Li Li9 1 0.917 0.293 0.612 1.0
Li Li10 1 0.111 0.262 0.372 1.0
Li Li11 1 0.583 0.293 0.112 1.0
Li Li12 1 0.563 0.255 0.634 1.0
Li Li13 1 0.058 0.177 0.851 1.0
Li Li14 1 0.937 0.255 0.134 1.0
Li Li15 1 0.442 0.177 0.351 1.0
Fe Fe16 1 0.245 0.981 0.613 1.0
Fe Fe17 1 0.255 0.981 0.113 1.0
Fe Fe18 1 0.249 0.526 0.631 1.0
Fe Fe19 1 0.749 0.474 0.869 1.0
Fe Fe20 1 0.251 0.526 0.131 1.0
Fe Fe21 1 0.751 0.474 0.369 1.0
Fe Fe22 1 0.745 0.019 0.887 1.0
Fe Fe23 1 0.755 0.019 0.387 1.0
F F24 1 0.944 0.953 0.810 1.0
F F25 1 0.556 0.953 0.310 1.0
F F26 1 0.730 0.886 0.560 1.0
F F27 1 0.770 0.886 0.060 1.0
F F28 1 0.245 0.742 0.768 1.0
F F29 1 0.075 0.820 0.555 1.0
F F30 1 0.626 0.747 0.816 1.0
F F31 1 0.255 0.742 0.268 1.0
F F32 1 0.425 0.820 0.055 1.0
F F33 1 0.395 0.737 0.543 1.0
F F34 1 0.874 0.747 0.316 1.0
F F35 1 0.105 0.737 0.043 1.0
F F36 1 0.930 0.580 0.779 1.0
F F37 1 0.570 0.580 0.279 1.0
F F38 1 0.339 0.482 0.965 1.0
F F39 1 0.839 0.518 0.535 1.0
F F40 1 0.161 0.482 0.465 1.0
F F41 1 0.661 0.518 0.035 1.0
F F42 1 0.430 0.420 0.721 1.0
F F43 1 0.070 0.420 0.221 1.0
F F44 1 0.895 0.263 0.957 1.0
F F45 1 0.126 0.253 0.684 1.0
F F46 1 0.605 0.263 0.457 1.0
F F47 1 0.575 0.180 0.945 1.0
F F48 1 0.745 0.258 0.732 1.0
F F49 1 0.374 0.253 0.184 1.0
F F50 1 0.925 0.180 0.445 1.0
F F51 1 0.755 0.258 0.232 1.0
F F52 1 0.230 0.114 0.940 1.0
F F53 1 0.270 0.114 0.440 1.0
F F54 1 0.444 0.047 0.690 1.0
F F55 1 0.056 0.047 0.190 1.0
[/CIF]
| true |
Ta2Sn3 | 9.442655 | F222 | 22 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.195
_cell_length_b 9.349
_cell_length_c 5.730
_cell_angle_alpha 81.249
_cell_angle_beta 65.007
_cell_angle_gamma 33.744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Sn3
_chemical_formula_sum 'Ta4 Sn6'
_cell_volume 252.537
_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
Ta Ta0 1 0.378 0.378 0.622 1.0
Ta Ta1 1 0.622 0.622 0.378 1.0
Ta Ta2 1 0.892 0.892 0.608 1.0
Ta Ta3 1 0.608 0.608 0.892 1.0
Sn Sn4 1 0.590 0.910 0.590 1.0
Sn Sn5 1 0.910 0.590 0.910 1.0
Sn Sn6 1 0.081 0.081 0.919 1.0
Sn Sn7 1 0.919 0.919 0.081 1.0
Sn Sn8 1 0.126 0.126 0.374 1.0
Sn Sn9 1 0.374 0.374 0.126 1.0
[/CIF]
| false |
LiOsN2 | 6.448062 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.645
_cell_length_b 11.484
_cell_length_c 14.313
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiOsN2
_chemical_formula_sum 'Li16 Os16 N32'
_cell_volume 927.851
_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
Li Li0 1 0.597 0.031 0.193 1.0
Li Li1 1 0.097 0.469 0.807 1.0
Li Li2 1 0.403 0.531 0.307 1.0
Li Li3 1 0.903 0.969 0.693 1.0
Li Li4 1 0.403 0.969 0.807 1.0
Li Li5 1 0.903 0.531 0.193 1.0
Li Li6 1 0.597 0.469 0.693 1.0
Li Li7 1 0.097 0.031 0.307 1.0
Li Li8 1 0.918 0.339 0.022 1.0
Li Li9 1 0.418 0.161 0.978 1.0
Li Li10 1 0.082 0.839 0.478 1.0
Li Li11 1 0.582 0.661 0.522 1.0
Li Li12 1 0.082 0.661 0.978 1.0
Li Li13 1 0.582 0.839 0.022 1.0
Li Li14 1 0.918 0.161 0.522 1.0
Li Li15 1 0.418 0.339 0.478 1.0
Os Os16 1 0.616 0.946 0.434 1.0
Os Os17 1 0.116 0.554 0.566 1.0
Os Os18 1 0.384 0.446 0.066 1.0
Os Os19 1 0.884 0.054 0.934 1.0
Os Os20 1 0.384 0.054 0.566 1.0
Os Os21 1 0.884 0.446 0.434 1.0
Os Os22 1 0.616 0.554 0.934 1.0
Os Os23 1 0.116 0.946 0.066 1.0
Os Os24 1 0.793 0.285 0.313 1.0
Os Os25 1 0.293 0.215 0.687 1.0
Os Os26 1 0.207 0.785 0.187 1.0
Os Os27 1 0.707 0.715 0.813 1.0
Os Os28 1 0.207 0.715 0.687 1.0
Os Os29 1 0.707 0.785 0.313 1.0
Os Os30 1 0.793 0.215 0.813 1.0
Os Os31 1 0.293 0.285 0.187 1.0
N N32 1 0.750 0.456 0.309 1.0
N N33 1 0.250 0.044 0.691 1.0
N N34 1 0.250 0.956 0.191 1.0
N N35 1 0.750 0.544 0.809 1.0
N N36 1 0.250 0.544 0.691 1.0
N N37 1 0.750 0.956 0.309 1.0
N N38 1 0.750 0.044 0.809 1.0
N N39 1 0.250 0.456 0.191 1.0
N N40 1 0.779 0.287 0.450 1.0
N N41 1 0.279 0.213 0.550 1.0
N N42 1 0.221 0.787 0.050 1.0
N N43 1 0.721 0.713 0.950 1.0
N N44 1 0.221 0.713 0.550 1.0
N N45 1 0.721 0.787 0.450 1.0
N N46 1 0.779 0.213 0.950 1.0
N N47 1 0.279 0.287 0.050 1.0
N N48 1 0.707 0.482 0.056 1.0
N N49 1 0.207 0.018 0.944 1.0
N N50 1 0.293 0.982 0.444 1.0
N N51 1 0.793 0.518 0.556 1.0
N N52 1 0.293 0.518 0.944 1.0
N N53 1 0.793 0.982 0.056 1.0
N N54 1 0.707 0.018 0.556 1.0
N N55 1 0.207 0.482 0.444 1.0
N N56 1 0.555 0.219 0.233 1.0
N N57 1 0.055 0.281 0.767 1.0
N N58 1 0.445 0.719 0.267 1.0
N N59 1 0.945 0.781 0.733 1.0
N N60 1 0.445 0.781 0.767 1.0
N N61 1 0.945 0.719 0.233 1.0
N N62 1 0.555 0.281 0.733 1.0
N N63 1 0.055 0.219 0.267 1.0
[/CIF]
| true |
HfNi2Sb | 11.187716 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.173
_cell_length_b 4.173
_cell_length_c 8.220
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNi2Sb
_chemical_formula_sum 'Hf2 Ni4 Sb2'
_cell_volume 123.976
_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
Hf Hf0 1 0.333 0.667 0.250 1.0
Hf Hf1 1 0.667 0.333 0.750 1.0
Ni Ni2 1 0.333 0.667 0.903 1.0
Ni Ni3 1 0.667 0.333 0.097 1.0
Ni Ni4 1 0.667 0.333 0.403 1.0
Ni Ni5 1 0.333 0.667 0.597 1.0
Sb Sb6 1 0.000 0.000 0.500 1.0
Sb Sb7 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
PmInRh2 | 10.27997 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.738
_cell_length_b 4.738
_cell_length_c 4.738
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInRh2
_chemical_formula_sum 'Pm1 In1 Rh2'
_cell_volume 75.214
_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
Pm Pm0 1 0.750 0.750 0.750 1.0
In In1 1 0.250 0.250 0.250 1.0
Rh Rh2 1 0.000 0.000 0.000 1.0
Rh Rh3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
RbReO2 | 7.016147 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.110
_cell_length_b 8.110
_cell_length_c 8.110
_cell_angle_alpha 132.141
_cell_angle_beta 132.141
_cell_angle_gamma 70.007
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbReO2
_chemical_formula_sum 'Rb4 Re4 O8'
_cell_volume 287.486
_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 0.875 0.625 0.250 1.0
Rb Rb1 1 0.375 0.625 0.750 1.0
Rb Rb2 1 0.375 0.625 0.250 1.0
Rb Rb3 1 0.375 0.125 0.750 1.0
Re Re4 1 0.375 0.125 0.250 1.0
Re Re5 1 0.875 0.125 0.750 1.0
Re Re6 1 0.875 0.125 0.250 1.0
Re Re7 1 0.875 0.625 0.750 1.0
O O8 1 0.142 0.318 0.177 1.0
O O9 1 0.142 0.965 0.823 1.0
O O10 1 0.068 0.392 0.677 1.0
O O11 1 0.608 0.932 0.323 1.0
O O12 1 0.715 0.392 0.323 1.0
O O13 1 0.608 0.285 0.677 1.0
O O14 1 0.682 0.858 0.823 1.0
O O15 1 0.035 0.858 0.177 1.0
[/CIF]
| false |
Ba2LiB10O19 | 3.030617 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.834
_cell_length_b 11.588
_cell_length_c 11.600
_cell_angle_alpha 61.008
_cell_angle_beta 73.606
_cell_angle_gamma 73.985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiB10O19
_chemical_formula_sum 'Ba4 Li2 B20 O38'
_cell_volume 760.179
_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 0.824 0.481 0.876 1.0
Ba Ba1 1 0.176 0.519 0.124 1.0
Ba Ba2 1 0.332 0.965 0.389 1.0
Ba Ba3 1 0.668 0.035 0.611 1.0
Li Li4 1 0.685 0.361 0.600 1.0
Li Li5 1 0.315 0.639 0.400 1.0
B B6 1 0.014 0.781 0.855 1.0
B B7 1 0.986 0.219 0.145 1.0
B B8 1 0.181 0.631 0.638 1.0
B B9 1 0.819 0.369 0.362 1.0
B B10 1 0.512 0.794 0.142 1.0
B B11 1 0.488 0.206 0.858 1.0
B B12 1 0.982 0.812 0.254 1.0
B B13 1 0.018 0.188 0.746 1.0
B B14 1 0.378 0.807 0.804 1.0
B B15 1 0.622 0.193 0.196 1.0
B B16 1 0.876 0.001 0.310 1.0
B B17 1 0.124 0.999 0.690 1.0
B B18 1 0.565 0.640 0.567 1.0
B B19 1 0.435 0.360 0.433 1.0
B B20 1 0.358 0.278 0.036 1.0
B B21 1 0.642 0.722 0.964 1.0
B B22 1 0.109 0.238 0.506 1.0
B B23 1 0.891 0.762 0.494 1.0
B B24 1 0.420 0.454 0.795 1.0
B B25 1 0.580 0.546 0.205 1.0
O O26 1 0.423 0.408 0.936 1.0
O O27 1 0.577 0.592 0.064 1.0
O O28 1 0.089 0.096 0.554 1.0
O O29 1 0.911 0.904 0.446 1.0
O O30 1 0.027 0.725 0.383 1.0
O O31 1 0.973 0.275 0.617 1.0
O O32 1 0.491 0.338 0.761 1.0
O O33 1 0.509 0.662 0.239 1.0
O O34 1 0.879 0.694 0.933 1.0
O O35 1 0.121 0.306 0.067 1.0
O O36 1 0.025 0.098 0.252 1.0
O O37 1 0.975 0.902 0.748 1.0
O O38 1 0.426 0.174 0.991 1.0
O O39 1 0.574 0.826 0.009 1.0
O O40 1 0.570 0.549 0.710 1.0
O O41 1 0.430 0.451 0.290 1.0
O O42 1 0.342 0.694 0.544 1.0
O O43 1 0.658 0.306 0.456 1.0
O O44 1 0.898 0.942 0.220 1.0
O O45 1 0.102 0.058 0.780 1.0
O O46 1 0.571 0.769 0.835 1.0
O O47 1 0.429 0.231 0.165 1.0
O O48 1 0.213 0.525 0.759 1.0
O O49 1 0.787 0.475 0.241 1.0
O O50 1 0.973 0.255 0.822 1.0
O O51 1 0.027 0.745 0.178 1.0
O O52 1 0.980 0.672 0.616 1.0
O O53 1 0.020 0.328 0.384 1.0
O O54 1 0.673 0.753 0.513 1.0
O O55 1 0.327 0.247 0.487 1.0
O O56 1 0.661 0.083 0.316 1.0
O O57 1 0.339 0.917 0.684 1.0
O O58 1 0.785 0.262 0.112 1.0
O O59 1 0.215 0.738 0.888 1.0
O O60 1 0.443 0.882 0.197 1.0
O O61 1 0.557 0.118 0.803 1.0
O O62 1 0.656 0.553 0.502 1.0
O O63 1 0.344 0.447 0.498 1.0
[/CIF]
| true |
MnVGa5 | 7.092496 | Cmmm | 65 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.895
_cell_length_b 8.895
_cell_length_c 2.690
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.381
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVGa5
_chemical_formula_sum 'Mn2 V2 Ga10'
_cell_volume 212.818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.822 0.178 0.500 1.0
Mn Mn1 1 0.178 0.822 0.500 1.0
V V2 1 0.319 0.319 0.500 1.0
V V3 1 0.681 0.681 0.500 1.0
Ga Ga4 1 0.939 0.704 0.000 1.0
Ga Ga5 1 0.061 0.296 0.000 1.0
Ga Ga6 1 0.436 0.795 0.000 1.0
Ga Ga7 1 0.564 0.205 0.000 1.0
Ga Ga8 1 0.205 0.564 0.000 1.0
Ga Ga9 1 0.795 0.436 0.000 1.0
Ga Ga10 1 0.296 0.061 0.000 1.0
Ga Ga11 1 0.704 0.939 0.000 1.0
Ga Ga12 1 0.000 0.000 0.000 1.0
Ga Ga13 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
Hg2BrN | 7.172807 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.785
_cell_length_b 6.785
_cell_length_c 11.501
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2BrN
_chemical_formula_sum 'Hg8 Br4 N4'
_cell_volume 458.463
_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
Hg Hg0 1 0.500 0.000 0.500 1.0
Hg Hg1 1 0.500 0.500 0.000 1.0
Hg Hg2 1 0.000 0.500 0.000 1.0
Hg Hg3 1 0.000 0.500 0.500 1.0
Hg Hg4 1 0.500 0.500 0.500 1.0
Hg Hg5 1 0.500 0.000 0.000 1.0
Hg Hg6 1 0.667 0.333 0.750 1.0
Hg Hg7 1 0.333 0.667 0.250 1.0
Br Br8 1 0.000 0.000 0.500 1.0
Br Br9 1 0.333 0.667 0.750 1.0
Br Br10 1 0.000 0.000 0.000 1.0
Br Br11 1 0.667 0.333 0.250 1.0
N N12 1 0.333 0.667 0.069 1.0
N N13 1 0.667 0.333 0.931 1.0
N N14 1 0.333 0.667 0.431 1.0
N N15 1 0.667 0.333 0.569 1.0
[/CIF]
| false |
Na3MgSn(PO4)3 | 3.214894 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.965
_cell_length_b 8.964
_cell_length_c 22.126
_cell_angle_alpha 90.000
_cell_angle_beta 90.107
_cell_angle_gamma 119.994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MgSn(PO4)3
_chemical_formula_sum 'Na18 Mg6 Sn6 P18 O72'
_cell_volume 1539.931
_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
Na Na0 1 0.983 0.966 0.494 1.0
Na Na1 1 0.983 0.016 0.994 1.0
Na Na2 1 0.667 0.337 0.827 1.0
Na Na3 1 0.667 0.330 0.327 1.0
Na Na4 1 0.330 0.664 0.161 1.0
Na Na5 1 0.330 0.667 0.661 1.0
Na Na6 1 0.369 0.361 0.247 1.0
Na Na7 1 0.988 0.633 0.247 1.0
Na Na8 1 0.988 0.356 0.747 1.0
Na Na9 1 0.369 0.008 0.747 1.0
Na Na10 1 0.309 0.344 0.580 1.0
Na Na11 1 0.658 0.965 0.580 1.0
Na Na12 1 0.309 0.965 0.080 1.0
Na Na13 1 0.658 0.693 0.080 1.0
Na Na14 1 0.977 0.680 0.912 1.0
Na Na15 1 0.325 0.299 0.914 1.0
Na Na16 1 0.977 0.297 0.412 1.0
Na Na17 1 0.325 0.026 0.414 1.0
Mg Mg18 1 0.992 0.994 0.352 1.0
Mg Mg19 1 0.992 0.998 0.852 1.0
Mg Mg20 1 0.669 0.342 0.685 1.0
Mg Mg21 1 0.669 0.327 0.185 1.0
Mg Mg22 1 0.330 0.662 0.019 1.0
Mg Mg23 1 0.330 0.668 0.519 1.0
Sn Sn24 1 0.996 0.993 0.651 1.0
Sn Sn25 1 0.996 0.004 0.151 1.0
Sn Sn26 1 0.671 0.328 0.984 1.0
Sn Sn27 1 0.671 0.343 0.484 1.0
Sn Sn28 1 0.341 0.673 0.318 1.0
Sn Sn29 1 0.341 0.668 0.818 1.0
P P30 1 0.295 0.998 0.252 1.0
P P31 1 0.702 0.705 0.250 1.0
P P32 1 0.003 0.299 0.255 1.0
P P33 1 0.295 0.297 0.752 1.0
P P34 1 0.003 0.704 0.755 1.0
P P35 1 0.702 0.997 0.750 1.0
P P36 1 0.963 0.331 0.587 1.0
P P37 1 0.369 0.039 0.586 1.0
P P38 1 0.668 0.630 0.585 1.0
P P39 1 0.963 0.632 0.087 1.0
P P40 1 0.668 0.038 0.085 1.0
P P41 1 0.369 0.330 0.086 1.0
P P42 1 0.630 0.665 0.922 1.0
P P43 1 0.038 0.373 0.917 1.0
P P44 1 0.338 0.966 0.919 1.0
P P45 1 0.630 0.966 0.422 1.0
P P46 1 0.338 0.372 0.419 1.0
P P47 1 0.038 0.665 0.417 1.0
O O48 1 0.205 0.019 0.307 1.0
O O49 1 0.823 0.802 0.301 1.0
O O50 1 0.988 0.199 0.312 1.0
O O51 1 0.205 0.186 0.807 1.0
O O52 1 0.988 0.789 0.812 1.0
O O53 1 0.823 0.021 0.801 1.0
O O54 1 0.773 0.967 0.688 1.0
O O55 1 0.178 0.218 0.694 1.0
O O56 1 0.043 0.825 0.698 1.0
O O57 1 0.773 0.805 0.188 1.0
O O58 1 0.043 0.218 0.198 1.0
O O59 1 0.178 0.960 0.194 1.0
O O60 1 0.874 0.345 0.642 1.0
O O61 1 0.480 0.129 0.641 1.0
O O62 1 0.644 0.514 0.638 1.0
O O63 1 0.874 0.528 0.142 1.0
O O64 1 0.644 0.130 0.138 1.0
O O65 1 0.480 0.351 0.141 1.0
O O66 1 0.448 0.293 0.027 1.0
O O67 1 0.849 0.552 0.028 1.0
O O68 1 0.703 0.143 0.025 1.0
O O69 1 0.448 0.155 0.527 1.0
O O70 1 0.703 0.560 0.525 1.0
O O71 1 0.849 0.297 0.528 1.0
O O72 1 0.546 0.681 0.979 1.0
O O73 1 0.157 0.469 0.969 1.0
O O74 1 0.318 0.856 0.973 1.0
O O75 1 0.546 0.865 0.479 1.0
O O76 1 0.318 0.463 0.473 1.0
O O77 1 0.157 0.688 0.469 1.0
O O78 1 0.111 0.627 0.356 1.0
O O79 1 0.509 0.887 0.365 1.0
O O80 1 0.364 0.478 0.359 1.0
O O81 1 0.111 0.483 0.856 1.0
O O82 1 0.364 0.887 0.859 1.0
O O83 1 0.509 0.622 0.865 1.0
O O84 1 0.018 0.823 0.410 1.0
O O85 1 0.812 0.993 0.413 1.0
O O86 1 0.178 0.190 0.413 1.0
O O87 1 0.018 0.195 0.910 1.0
O O88 1 0.178 0.988 0.913 1.0
O O89 1 0.812 0.818 0.913 1.0
O O90 1 0.977 0.161 0.588 1.0
O O91 1 0.188 0.028 0.589 1.0
O O92 1 0.831 0.816 0.589 1.0
O O93 1 0.977 0.816 0.088 1.0
O O94 1 0.831 0.014 0.089 1.0
O O95 1 0.188 0.160 0.089 1.0
O O96 1 0.678 0.155 0.745 1.0
O O97 1 0.471 0.313 0.745 1.0
O O98 1 0.850 0.521 0.746 1.0
O O99 1 0.678 0.523 0.245 1.0
O O100 1 0.850 0.329 0.246 1.0
O O101 1 0.471 0.158 0.245 1.0
O O102 1 0.646 0.495 0.923 1.0
O O103 1 0.859 0.365 0.921 1.0
O O104 1 0.499 0.153 0.921 1.0
O O105 1 0.646 0.151 0.423 1.0
O O106 1 0.499 0.346 0.421 1.0
O O107 1 0.859 0.494 0.421 1.0
O O108 1 0.351 0.489 0.078 1.0
O O109 1 0.146 0.662 0.079 1.0
O O110 1 0.509 0.856 0.079 1.0
O O111 1 0.351 0.862 0.578 1.0
O O112 1 0.509 0.653 0.579 1.0
O O113 1 0.146 0.484 0.579 1.0
O O114 1 0.306 0.829 0.255 1.0
O O115 1 0.517 0.682 0.255 1.0
O O116 1 0.173 0.484 0.255 1.0
O O117 1 0.306 0.477 0.755 1.0
O O118 1 0.173 0.689 0.755 1.0
O O119 1 0.517 0.835 0.755 1.0
[/CIF]
| true |
Mg4Si7 | 2.407147 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.401
_cell_length_b 6.805
_cell_length_c 13.599
_cell_angle_alpha 94.147
_cell_angle_beta 91.606
_cell_angle_gamma 93.172
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si7
_chemical_formula_sum 'Mg8 Si14'
_cell_volume 405.374
_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 0.722 0.906 0.101 1.0
Mg Mg1 1 0.794 0.677 0.516 1.0
Mg Mg2 1 0.268 0.970 0.670 1.0
Mg Mg3 1 0.243 0.475 0.339 1.0
Mg Mg4 1 0.681 0.441 0.155 1.0
Mg Mg5 1 0.253 0.334 0.836 1.0
Mg Mg6 1 0.256 0.360 0.560 1.0
Mg Mg7 1 0.278 0.962 0.412 1.0
Si Si8 1 0.676 0.590 0.944 1.0
Si Si9 1 0.728 0.238 0.970 1.0
Si Si10 1 0.231 0.091 0.022 1.0
Si Si11 1 0.192 0.721 0.006 1.0
Si Si12 1 0.735 0.307 0.433 1.0
Si Si13 1 0.790 0.063 0.552 1.0
Si Si14 1 0.792 0.050 0.815 1.0
Si Si15 1 0.259 0.116 0.201 1.0
Si Si16 1 0.763 0.751 0.305 1.0
Si Si17 1 0.595 0.709 0.782 1.0
Si Si18 1 0.042 0.601 0.707 1.0
Si Si19 1 0.212 0.738 0.192 1.0
Si Si20 1 0.770 0.111 0.284 1.0
Si Si21 1 0.717 0.285 0.694 1.0
[/CIF]
| false |
V5FeO12 | 3.256721 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.835
_cell_length_b 6.835
_cell_length_c 5.876
_cell_angle_alpha 75.102
_cell_angle_beta 75.102
_cell_angle_gamma 84.421
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5FeO12
_chemical_formula_sum 'V5 Fe1 O12'
_cell_volume 256.238
_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
V V0 1 0.085 0.915 0.500 1.0
V V1 1 0.792 0.613 0.009 1.0
V V2 1 0.608 0.795 0.514 1.0
V V3 1 0.387 0.208 0.991 1.0
V V4 1 0.205 0.392 0.486 1.0
Fe Fe5 1 0.914 0.086 0.000 1.0
O O6 1 0.964 0.807 0.883 1.0
O O7 1 0.910 0.383 0.029 1.0
O O8 1 0.812 0.959 0.405 1.0
O O9 1 0.629 0.641 0.809 1.0
O O10 1 0.617 0.090 0.971 1.0
O O11 1 0.651 0.635 0.302 1.0
O O12 1 0.359 0.371 0.191 1.0
O O13 1 0.367 0.901 0.537 1.0
O O14 1 0.365 0.349 0.698 1.0
O O15 1 0.193 0.036 0.117 1.0
O O16 1 0.099 0.633 0.463 1.0
O O17 1 0.041 0.188 0.595 1.0
[/CIF]
| false |
Yb(Al2Cr)4 | 4.869533 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.068
_cell_length_b 6.825
_cell_length_c 6.825
_cell_angle_alpha 82.077
_cell_angle_beta 68.207
_cell_angle_gamma 68.207
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Al2Cr)4
_chemical_formula_sum 'Yb1 Al8 Cr4'
_cell_volume 203.538
_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
Yb Yb0 1 0.000 0.000 0.000 1.0
Al Al1 1 0.000 0.336 0.664 1.0
Al Al2 1 0.000 0.664 0.336 1.0
Al Al3 1 0.664 0.336 0.336 1.0
Al Al4 1 0.336 0.664 0.664 1.0
Al Al5 1 0.500 0.771 0.229 1.0
Al Al6 1 0.500 0.229 0.771 1.0
Al Al7 1 0.729 0.771 0.771 1.0
Al Al8 1 0.271 0.229 0.229 1.0
Cr Cr9 1 0.000 0.000 0.500 1.0
Cr Cr10 1 0.500 0.000 0.500 1.0
Cr Cr11 1 0.500 0.500 0.000 1.0
Cr Cr12 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
Mg(FeO2)2 | 4.660628 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.887
_cell_length_b 5.784
_cell_length_c 35.168
_cell_angle_alpha 60.436
_cell_angle_beta 60.288
_cell_angle_gamma 60.579
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeO2)2
_chemical_formula_sum 'Mg12 Fe24 O48'
_cell_volume 855.066
_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
Mg Mg0 1 0.135 0.122 0.020 1.0
Mg Mg1 1 0.005 0.498 0.083 1.0
Mg Mg2 1 0.136 0.121 0.187 1.0
Mg Mg3 1 0.002 0.502 0.249 1.0
Mg Mg4 1 0.001 0.501 0.416 1.0
Mg Mg5 1 0.502 0.503 0.332 1.0
Mg Mg6 1 0.000 0.500 0.583 1.0
Mg Mg7 1 0.500 0.501 0.500 1.0
Mg Mg8 1 0.999 0.499 0.750 1.0
Mg Mg9 1 0.500 0.499 0.667 1.0
Mg Mg10 1 0.499 0.497 0.834 1.0
Mg Mg11 1 0.001 0.496 0.918 1.0
Fe Fe12 1 0.497 0.497 0.002 1.0
Fe Fe13 1 0.497 0.502 0.084 1.0
Fe Fe14 1 0.498 0.502 0.166 1.0
Fe Fe15 1 0.134 0.117 0.355 1.0
Fe Fe16 1 0.497 0.999 0.084 1.0
Fe Fe17 1 0.499 0.500 0.249 1.0
Fe Fe18 1 0.133 0.116 0.522 1.0
Fe Fe19 1 0.860 0.882 0.146 1.0
Fe Fe20 1 0.499 0.009 0.249 1.0
Fe Fe21 1 0.501 0.500 0.416 1.0
Fe Fe22 1 0.867 0.884 0.311 1.0
Fe Fe23 1 0.133 0.116 0.689 1.0
Fe Fe24 1 0.501 0.002 0.416 1.0
Fe Fe25 1 0.500 0.500 0.583 1.0
Fe Fe26 1 0.500 0.998 0.750 1.0
Fe Fe27 1 0.867 0.884 0.477 1.0
Fe Fe28 1 0.132 0.117 0.856 1.0
Fe Fe29 1 0.500 0.000 0.583 1.0
Fe Fe30 1 0.500 0.499 0.750 1.0
Fe Fe31 1 0.867 0.884 0.644 1.0
Fe Fe32 1 0.499 0.501 0.918 1.0
Fe Fe33 1 0.867 0.882 0.812 1.0
Fe Fe34 1 0.499 0.992 0.918 1.0
Fe Fe35 1 0.859 0.880 0.980 1.0
O O36 1 0.281 0.249 0.043 1.0
O O37 1 0.279 0.254 0.119 1.0
O O38 1 0.281 0.711 0.043 1.0
O O39 1 0.711 0.261 0.044 1.0
O O40 1 0.276 0.741 0.124 1.0
O O41 1 0.283 0.258 0.208 1.0
O O42 1 0.727 0.746 0.047 1.0
O O43 1 0.724 0.283 0.124 1.0
O O44 1 0.283 0.711 0.208 1.0
O O45 1 0.272 0.254 0.287 1.0
O O46 1 0.715 0.268 0.208 1.0
O O47 1 0.724 0.750 0.124 1.0
O O48 1 0.271 0.242 0.377 1.0
O O49 1 0.278 0.755 0.285 1.0
O O50 1 0.723 0.751 0.212 1.0
O O51 1 0.734 0.279 0.287 1.0
O O52 1 0.275 0.251 0.454 1.0
O O53 1 0.271 0.723 0.377 1.0
O O54 1 0.725 0.253 0.378 1.0
O O55 1 0.734 0.767 0.287 1.0
O O56 1 0.270 0.240 0.545 1.0
O O57 1 0.277 0.750 0.454 1.0
O O58 1 0.732 0.279 0.455 1.0
O O59 1 0.726 0.750 0.379 1.0
O O60 1 0.275 0.250 0.621 1.0
O O61 1 0.270 0.722 0.545 1.0
O O62 1 0.724 0.251 0.546 1.0
O O63 1 0.732 0.761 0.455 1.0
O O64 1 0.269 0.239 0.712 1.0
O O65 1 0.276 0.749 0.621 1.0
O O66 1 0.726 0.750 0.546 1.0
O O67 1 0.274 0.250 0.788 1.0
O O68 1 0.731 0.278 0.622 1.0
O O69 1 0.269 0.721 0.712 1.0
O O70 1 0.724 0.250 0.713 1.0
O O71 1 0.731 0.760 0.622 1.0
O O72 1 0.268 0.233 0.880 1.0
O O73 1 0.275 0.747 0.788 1.0
O O74 1 0.730 0.277 0.789 1.0
O O75 1 0.725 0.749 0.713 1.0
O O76 1 0.268 0.722 0.880 1.0
O O77 1 0.281 0.252 0.952 1.0
O O78 1 0.722 0.246 0.881 1.0
O O79 1 0.730 0.758 0.789 1.0
O O80 1 0.276 0.735 0.959 1.0
O O81 1 0.729 0.744 0.881 1.0
O O82 1 0.719 0.282 0.959 1.0
O O83 1 0.719 0.743 0.959 1.0
[/CIF]
| true |
FeCoH18(CN2)6 | 1.613234 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.340
_cell_length_b 7.340
_cell_length_c 7.340
_cell_angle_alpha 97.620
_cell_angle_beta 97.620
_cell_angle_gamma 97.620
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoH18(CN2)6
_chemical_formula_sum 'Fe1 Co1 H18 C6 N12'
_cell_volume 384.005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.000 0.000 1.0
Co Co1 1 0.500 0.500 0.500 1.0
H H2 1 0.794 0.551 0.347 1.0
H H3 1 0.347 0.794 0.551 1.0
H H4 1 0.551 0.347 0.794 1.0
H H5 1 0.206 0.449 0.653 1.0
H H6 1 0.653 0.206 0.449 1.0
H H7 1 0.449 0.653 0.206 1.0
H H8 1 0.840 0.655 0.564 1.0
H H9 1 0.564 0.840 0.655 1.0
H H10 1 0.655 0.564 0.840 1.0
H H11 1 0.160 0.345 0.436 1.0
H H12 1 0.436 0.160 0.345 1.0
H H13 1 0.345 0.436 0.160 1.0
H H14 1 0.727 0.754 0.406 1.0
H H15 1 0.406 0.727 0.754 1.0
H H16 1 0.754 0.406 0.727 1.0
H H17 1 0.273 0.246 0.594 1.0
H H18 1 0.594 0.273 0.246 1.0
H H19 1 0.246 0.594 0.273 1.0
C C20 1 0.874 0.049 0.771 1.0
C C21 1 0.771 0.874 0.049 1.0
C C22 1 0.049 0.771 0.874 1.0
C C23 1 0.126 0.951 0.229 1.0
C C24 1 0.229 0.126 0.951 1.0
C C25 1 0.951 0.229 0.126 1.0
N N26 1 0.792 0.075 0.630 1.0
N N27 1 0.630 0.792 0.075 1.0
N N28 1 0.075 0.630 0.792 1.0
N N29 1 0.208 0.925 0.370 1.0
N N30 1 0.370 0.208 0.925 1.0
N N31 1 0.925 0.370 0.208 1.0
N N32 1 0.739 0.628 0.449 1.0
N N33 1 0.449 0.739 0.628 1.0
N N34 1 0.628 0.449 0.739 1.0
N N35 1 0.261 0.372 0.551 1.0
N N36 1 0.551 0.261 0.372 1.0
N N37 1 0.372 0.551 0.261 1.0
[/CIF]
| false |
NaPr9Si6(SO12)2 | 5.29407 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.961
_cell_length_b 9.962
_cell_length_c 19.927
_cell_angle_alpha 60.008
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr9Si6(SO12)2
_chemical_formula_sum 'Na2 Pr18 Si12 S4 O48'
_cell_volume 1196.794
_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 0.256 0.666 0.333 1.0
Na Na1 1 0.744 0.666 0.833 1.0
Pr Pr2 1 0.493 0.751 0.124 1.0
Pr Pr3 1 0.246 0.335 0.167 1.0
Pr Pr4 1 0.749 0.332 0.166 1.0
Pr Pr5 1 0.497 0.001 0.376 1.0
Pr Pr6 1 0.507 0.751 0.624 1.0
Pr Pr7 1 0.002 0.761 0.494 1.0
Pr Pr8 1 0.503 0.248 0.001 1.0
Pr Pr9 1 1.000 0.988 0.126 1.0
Pr Pr10 1 0.745 0.667 0.333 1.0
Pr Pr11 1 0.251 0.332 0.666 1.0
Pr Pr12 1 0.754 0.335 0.667 1.0
Pr Pr13 1 0.503 0.001 0.876 1.0
Pr Pr14 1 0.998 0.761 0.994 1.0
Pr Pr15 1 0.497 0.248 0.501 1.0
Pr Pr16 1 0.004 0.252 0.380 1.0
Pr Pr17 1 0.000 0.988 0.626 1.0
Pr Pr18 1 0.255 0.667 0.833 1.0
Pr Pr19 1 0.996 0.252 0.880 1.0
Si Si20 1 0.504 0.375 0.297 1.0
Si Si21 1 0.498 0.594 0.016 1.0
Si Si22 1 0.998 0.968 0.308 1.0
Si Si23 1 0.501 0.031 0.188 1.0
Si Si24 1 0.496 0.375 0.797 1.0
Si Si25 1 0.502 0.594 0.516 1.0
Si Si26 1 0.997 0.416 0.484 1.0
Si Si27 1 0.995 0.617 0.208 1.0
Si Si28 1 0.002 0.968 0.808 1.0
Si Si29 1 0.499 0.031 0.688 1.0
Si Si30 1 0.003 0.416 0.984 1.0
Si Si31 1 0.005 0.617 0.708 1.0
S S32 1 0.258 0.993 0.504 1.0
S S33 1 0.249 0.006 0.996 1.0
S S34 1 0.742 0.993 0.004 1.0
S S35 1 0.751 0.006 0.496 1.0
O O36 1 0.309 0.638 0.052 1.0
O O37 1 0.689 0.637 0.051 1.0
O O38 1 0.995 0.495 0.175 1.0
O O39 1 0.496 0.472 0.200 1.0
O O40 1 0.694 0.261 0.316 1.0
O O41 1 0.314 0.259 0.321 1.0
O O42 1 0.498 0.401 0.063 1.0
O O43 1 0.998 0.155 0.247 1.0
O O44 1 0.005 0.350 0.078 1.0
O O45 1 0.492 0.127 0.236 1.0
O O46 1 0.804 0.904 0.363 1.0
O O47 1 0.174 0.923 0.370 1.0
O O48 1 0.314 0.098 0.128 1.0
O O49 1 0.693 0.106 0.132 1.0
O O50 1 0.311 0.637 0.551 1.0
O O51 1 0.691 0.638 0.552 1.0
O O52 1 0.005 0.495 0.675 1.0
O O53 1 0.504 0.472 0.700 1.0
O O54 1 0.002 0.871 0.262 1.0
O O55 1 0.506 0.676 0.422 1.0
O O56 1 0.505 0.844 0.240 1.0
O O57 1 0.686 0.259 0.821 1.0
O O58 1 0.306 0.261 0.816 1.0
O O59 1 0.000 0.606 0.435 1.0
O O60 1 0.502 0.401 0.563 1.0
O O61 1 0.171 0.741 0.168 1.0
O O62 1 0.801 0.727 0.185 1.0
O O63 1 0.002 0.155 0.747 1.0
O O64 1 0.995 0.350 0.578 1.0
O O65 1 0.508 0.127 0.736 1.0
O O66 1 0.002 0.524 0.303 1.0
O O67 1 0.508 0.480 0.338 1.0
O O68 1 0.805 0.368 0.452 1.0
O O69 1 0.175 0.338 0.461 1.0
O O70 1 0.826 0.923 0.870 1.0
O O71 1 0.196 0.904 0.863 1.0
O O72 1 0.686 0.098 0.628 1.0
O O73 1 0.307 0.106 0.632 1.0
O O74 1 0.998 0.871 0.762 1.0
O O75 1 0.494 0.676 0.922 1.0
O O76 1 0.495 0.844 0.740 1.0
O O77 1 1.000 0.606 0.935 1.0
O O78 1 0.199 0.727 0.685 1.0
O O79 1 0.829 0.741 0.668 1.0
O O80 1 0.998 0.524 0.803 1.0
O O81 1 0.492 0.480 0.838 1.0
O O82 1 0.195 0.368 0.952 1.0
O O83 1 0.825 0.338 0.961 1.0
[/CIF]
| true |
Tl3Bi | 11.015227 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.986
_cell_length_b 4.986
_cell_length_c 4.986
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Bi
_chemical_formula_sum 'Tl3 Bi1'
_cell_volume 123.936
_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
Tl Tl0 1 0.000 0.500 0.500 1.0
Tl Tl1 1 0.500 0.000 0.500 1.0
Tl Tl2 1 0.500 0.500 0.000 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Pr2CoSi3 | 5.766462 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.041
_cell_length_b 4.041
_cell_length_c 8.655
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CoSi3
_chemical_formula_sum 'Pr2 Co1 Si3'
_cell_volume 122.387
_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 0.333 0.667 0.745 1.0
Pr Pr1 1 0.333 0.667 0.255 1.0
Co Co2 1 0.667 0.333 0.500 1.0
Si Si3 1 0.667 0.333 0.000 1.0
Si Si4 1 0.000 0.000 0.500 1.0
Si Si5 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
BeGe3 | 5.534737 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.083
_cell_length_b 4.083
_cell_length_c 4.083
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGe3
_chemical_formula_sum 'Be1 Ge3'
_cell_volume 68.084
_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
Ge Ge2 1 0.500 0.000 0.500 1.0
Ge Ge3 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
TiNi5(BO5)2 | 4.995555 | Pmc2_1 | 26 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.023
_cell_length_b 9.307
_cell_length_c 12.356
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNi5(BO5)2
_chemical_formula_sum 'Ti2 Ni10 B4 O20'
_cell_volume 347.661
_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 0.000 0.010 0.614 1.0
Ti Ti1 1 0.000 0.990 0.114 1.0
Ni Ni2 1 0.500 0.260 0.220 1.0
Ni Ni3 1 0.500 0.259 0.785 1.0
Ni Ni4 1 0.500 0.741 0.285 1.0
Ni Ni5 1 0.500 0.740 0.720 1.0
Ni Ni6 1 0.500 0.260 0.497 1.0
Ni Ni7 1 0.500 0.740 0.997 1.0
Ni Ni8 1 0.000 0.740 0.497 1.0
Ni Ni9 1 0.000 0.260 0.997 1.0
Ni Ni10 1 0.000 0.488 0.385 1.0
Ni Ni11 1 0.000 0.512 0.885 1.0
B B12 1 0.000 0.526 0.140 1.0
B B13 1 0.000 0.980 0.860 1.0
B B14 1 0.000 0.020 0.360 1.0
B B15 1 0.000 0.474 0.640 1.0
O O16 1 0.000 0.398 0.544 1.0
O O17 1 0.000 0.095 0.459 1.0
O O18 1 0.000 0.905 0.959 1.0
O O19 1 0.000 0.602 0.044 1.0
O O20 1 0.500 0.639 0.425 1.0
O O21 1 0.500 0.876 0.577 1.0
O O22 1 0.500 0.124 0.077 1.0
O O23 1 0.500 0.361 0.925 1.0
O O24 1 0.000 0.600 0.237 1.0
O O25 1 0.000 0.906 0.761 1.0
O O26 1 0.000 0.094 0.261 1.0
O O27 1 0.000 0.400 0.737 1.0
O O28 1 0.500 0.354 0.357 1.0
O O29 1 0.500 0.136 0.645 1.0
O O30 1 0.500 0.864 0.145 1.0
O O31 1 0.500 0.646 0.857 1.0
O O32 1 0.000 0.375 0.140 1.0
O O33 1 0.000 0.126 0.859 1.0
O O34 1 0.000 0.874 0.359 1.0
O O35 1 0.000 0.625 0.640 1.0
[/CIF]
| false |
MgFe6(O3F)3 | 4.181826 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.109
_cell_length_b 5.729
_cell_length_c 5.982
_cell_angle_alpha 83.048
_cell_angle_beta 72.066
_cell_angle_gamma 73.861
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe6(O3F)3
_chemical_formula_sum 'Mg1 Fe6 O9 F3'
_cell_volume 222.512
_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 0.663 0.324 0.818 1.0
Fe Fe1 1 0.848 0.702 0.641 1.0
Fe Fe2 1 0.329 0.729 0.615 1.0
Fe Fe3 1 0.679 0.381 0.277 1.0
Fe Fe4 1 0.172 0.333 0.328 1.0
Fe Fe5 1 0.492 0.926 0.057 1.0
Fe Fe6 1 0.006 0.927 0.068 1.0
O O7 1 0.304 0.875 0.903 1.0
O O8 1 0.968 0.223 0.231 1.0
O O9 1 0.627 0.579 0.560 1.0
O O10 1 0.709 0.090 0.089 1.0
O O11 1 0.042 0.775 0.767 1.0
O O12 1 0.372 0.458 0.423 1.0
O O13 1 0.678 0.608 0.995 1.0
O O14 1 0.325 0.988 0.369 1.0
O O15 1 0.005 0.675 0.315 1.0
F F16 1 0.366 0.314 0.990 1.0
F F17 1 0.666 0.036 0.662 1.0
F F18 1 0.972 0.330 0.667 1.0
[/CIF]
| false |
Fe6O7F5 | 4.397028 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.727
_cell_length_b 5.609
_cell_length_c 7.742
_cell_angle_alpha 85.769
_cell_angle_beta 89.396
_cell_angle_gamma 89.202
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe6O7F5
_chemical_formula_sum 'Fe6 O7 F5'
_cell_volume 204.708
_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 0.479 0.848 0.667 1.0
Fe Fe1 1 0.495 0.499 0.998 1.0
Fe Fe2 1 0.543 0.162 0.341 1.0
Fe Fe3 1 0.028 0.324 0.663 1.0
Fe Fe4 1 0.942 0.657 0.324 1.0
Fe Fe5 1 0.006 0.004 0.004 1.0
O O6 1 0.818 0.366 0.444 1.0
O O7 1 0.797 0.709 0.094 1.0
O O8 1 0.698 0.212 0.103 1.0
O O9 1 0.689 0.861 0.443 1.0
O O10 1 0.314 0.137 0.561 1.0
O O11 1 0.302 0.792 0.895 1.0
O O12 1 0.196 0.294 0.895 1.0
F F13 1 0.802 0.036 0.767 1.0
F F14 1 0.702 0.537 0.761 1.0
F F15 1 0.299 0.468 0.238 1.0
F F16 1 0.196 0.958 0.239 1.0
F F17 1 0.195 0.635 0.561 1.0
[/CIF]
| false |
MgFe6(O2F)4 | 4.041594 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.156
_cell_length_b 5.147
_cell_length_c 8.822
_cell_angle_alpha 90.509
_cell_angle_beta 90.850
_cell_angle_gamma 98.608
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe6(O2F)4
_chemical_formula_sum 'Mg1 Fe6 O8 F4'
_cell_volume 231.465
_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 0.461 0.944 0.338 1.0
Fe Fe1 1 0.991 0.010 0.998 1.0
Fe Fe2 1 0.958 0.989 0.345 1.0
Fe Fe3 1 0.057 0.029 0.666 1.0
Fe Fe4 1 0.591 0.441 0.143 1.0
Fe Fe5 1 0.402 0.577 0.852 1.0
Fe Fe6 1 0.582 0.446 0.522 1.0
O O7 1 0.184 0.862 0.491 1.0
O O8 1 0.193 0.853 0.840 1.0
O O9 1 0.282 0.332 0.015 1.0
O O10 1 0.316 0.354 0.669 1.0
O O11 1 0.705 0.690 0.992 1.0
O O12 1 0.677 0.662 0.337 1.0
O O13 1 0.771 0.140 0.177 1.0
O O14 1 0.770 0.156 0.498 1.0
F F15 1 0.181 0.845 0.178 1.0
F F16 1 0.316 0.286 0.332 1.0
F F17 1 0.725 0.708 0.673 1.0
F F18 1 0.837 0.177 0.826 1.0
[/CIF]
| false |
CuH12(IN)4 | 3.120655 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.540
_cell_length_b 7.540
_cell_length_c 6.645
_cell_angle_alpha 73.500
_cell_angle_beta 73.500
_cell_angle_gamma 74.590
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH12(IN)4
_chemical_formula_sum 'Cu1 H12 I4 N4'
_cell_volume 340.172
_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 0.500 0.500 0.000 1.0
H H1 1 0.518 0.263 0.367 1.0
H H2 1 0.263 0.518 0.367 1.0
H H3 1 0.482 0.737 0.633 1.0
H H4 1 0.737 0.482 0.633 1.0
H H5 1 0.507 0.149 0.194 1.0
H H6 1 0.149 0.507 0.194 1.0
H H7 1 0.493 0.851 0.806 1.0
H H8 1 0.851 0.493 0.806 1.0
H H9 1 0.710 0.198 0.188 1.0
H H10 1 0.198 0.710 0.188 1.0
H H11 1 0.290 0.802 0.812 1.0
H H12 1 0.802 0.290 0.812 1.0
I I13 1 0.089 0.089 0.281 1.0
I I14 1 0.911 0.911 0.719 1.0
I I15 1 0.294 0.294 0.785 1.0
I I16 1 0.706 0.706 0.215 1.0
N N17 1 0.567 0.250 0.210 1.0
N N18 1 0.250 0.567 0.210 1.0
N N19 1 0.433 0.750 0.790 1.0
N N20 1 0.750 0.433 0.790 1.0
[/CIF]
| false |
LiFe3O4 | 5.058357 | Cmmm | 65 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.194
_cell_length_b 5.194
_cell_length_c 3.050
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 107.933
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe3O4
_chemical_formula_sum 'Li1 Fe3 O4'
_cell_volume 78.285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.000 1.0
Fe Fe1 1 0.000 0.500 0.500 1.0
Fe Fe2 1 0.000 0.000 0.000 1.0
Fe Fe3 1 0.500 0.000 0.500 1.0
O O4 1 0.246 0.246 0.500 1.0
O O5 1 0.256 0.744 0.000 1.0
O O6 1 0.744 0.256 0.000 1.0
O O7 1 0.754 0.754 0.500 1.0
[/CIF]
| false |
Lu5Pb3 | 11.225111 | P6_3/mcm | 193 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.503
_cell_length_b 8.868
_cell_length_c 8.866
_cell_angle_alpha 120.009
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Pb3
_chemical_formula_sum 'Lu10 Pb6'
_cell_volume 442.738
_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
Lu Lu0 1 0.750 0.236 0.000 1.0
Lu Lu1 1 0.750 0.764 0.764 1.0
Lu Lu2 1 0.750 0.000 0.236 1.0
Lu Lu3 1 0.250 0.764 0.000 1.0
Lu Lu4 1 0.250 0.236 0.236 1.0
Lu Lu5 1 0.250 1.000 0.764 1.0
Lu Lu6 1 0.500 0.333 0.667 1.0
Lu Lu7 1 0.500 0.667 0.333 1.0
Lu Lu8 1 1.000 0.667 0.333 1.0
Lu Lu9 1 1.000 0.333 0.667 1.0
Pb Pb10 1 0.750 0.605 0.000 1.0
Pb Pb11 1 0.750 0.395 0.395 1.0
Pb Pb12 1 0.750 1.000 0.605 1.0
Pb Pb13 1 0.250 0.395 0.000 1.0
Pb Pb14 1 0.250 0.605 0.605 1.0
Pb Pb15 1 0.250 0.000 0.395 1.0
[/CIF]
| false |
HfCrAgS4 | 5.797393 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.344
_cell_length_b 3.598
_cell_length_c 13.097
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrAgS4
_chemical_formula_sum 'Hf4 Cr4 Ag4 S16'
_cell_volume 534.607
_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
Hf Hf0 1 0.937 0.750 0.899 1.0
Hf Hf1 1 0.563 0.250 0.399 1.0
Hf Hf2 1 0.088 0.250 0.589 1.0
Hf Hf3 1 0.412 0.750 0.089 1.0
Cr Cr4 1 0.051 0.250 0.119 1.0
Cr Cr5 1 0.449 0.750 0.619 1.0
Cr Cr6 1 0.925 0.750 0.402 1.0
Cr Cr7 1 0.575 0.250 0.902 1.0
Ag Ag8 1 0.241 0.250 0.316 1.0
Ag Ag9 1 0.756 0.750 0.670 1.0
Ag Ag10 1 0.259 0.750 0.816 1.0
Ag Ag11 1 0.744 0.250 0.170 1.0
S S12 1 0.036 0.750 0.717 1.0
S S13 1 0.968 0.250 0.289 1.0
S S14 1 0.464 0.250 0.217 1.0
S S15 1 0.532 0.750 0.789 1.0
S S16 1 0.088 0.250 0.937 1.0
S S17 1 0.909 0.750 0.086 1.0
S S18 1 0.412 0.750 0.437 1.0
S S19 1 0.591 0.250 0.586 1.0
S S20 1 0.126 0.750 0.458 1.0
S S21 1 0.881 0.250 0.522 1.0
S S22 1 0.374 0.250 0.958 1.0
S S23 1 0.619 0.750 0.022 1.0
S S24 1 0.192 0.750 0.151 1.0
S S25 1 0.790 0.250 0.845 1.0
S S26 1 0.308 0.250 0.651 1.0
S S27 1 0.710 0.750 0.345 1.0
[/CIF]
| false |
YbPm3 | 7.165337 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.401
_cell_length_b 7.401
_cell_length_c 5.942
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPm3
_chemical_formula_sum 'Yb2 Pm6'
_cell_volume 281.822
_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 0.333 0.667 0.750 1.0
Yb Yb1 1 0.667 0.333 0.250 1.0
Pm Pm2 1 0.165 0.329 0.250 1.0
Pm Pm3 1 0.671 0.835 0.250 1.0
Pm Pm4 1 0.165 0.835 0.250 1.0
Pm Pm5 1 0.835 0.671 0.750 1.0
Pm Pm6 1 0.329 0.165 0.750 1.0
Pm Pm7 1 0.835 0.165 0.750 1.0
[/CIF]
| false |
KZnBr3O2 | 2.768616 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.166
_cell_length_b 6.781
_cell_length_c 10.278
_cell_angle_alpha 79.621
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnBr3O2
_chemical_formula_sum 'K4 Zn4 Br12 O8'
_cell_volume 902.581
_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 0.823 0.737 0.988 1.0
K K1 1 0.323 0.763 0.512 1.0
K K2 1 0.177 0.263 0.012 1.0
K K3 1 0.677 0.237 0.488 1.0
Zn Zn4 1 0.952 0.243 0.751 1.0
Zn Zn5 1 0.452 0.257 0.749 1.0
Zn Zn6 1 0.048 0.757 0.249 1.0
Zn Zn7 1 0.548 0.743 0.251 1.0
Br Br8 1 0.409 0.236 0.527 1.0
Br Br9 1 0.909 0.264 0.973 1.0
Br Br10 1 0.591 0.764 0.473 1.0
Br Br11 1 0.091 0.736 0.027 1.0
Br Br12 1 0.386 0.519 0.843 1.0
Br Br13 1 0.886 0.981 0.657 1.0
Br Br14 1 0.614 0.481 0.157 1.0
Br Br15 1 0.114 0.019 0.343 1.0
Br Br16 1 0.098 0.418 0.667 1.0
Br Br17 1 0.598 0.082 0.833 1.0
Br Br18 1 0.902 0.582 0.333 1.0
Br Br19 1 0.402 0.918 0.167 1.0
O O20 1 0.778 0.492 0.683 1.0
O O21 1 0.278 0.008 0.817 1.0
O O22 1 0.222 0.508 0.317 1.0
O O23 1 0.722 0.992 0.183 1.0
O O24 1 0.717 0.539 0.764 1.0
O O25 1 0.217 0.961 0.736 1.0
O O26 1 0.283 0.461 0.236 1.0
O O27 1 0.783 0.039 0.264 1.0
[/CIF]
| false |
Sr2FeSbO6 | 5.775726 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.666
_cell_length_b 5.666
_cell_length_c 5.667
_cell_angle_alpha 90.367
_cell_angle_beta 119.596
_cell_angle_gamma 119.974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeSbO6
_chemical_formula_sum 'Sr2 Fe1 Sb1 O6'
_cell_volume 129.043
_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 0.500 0.500 1.000 1.0
O O1 1 0.447 0.752 0.198 1.0
O O2 1 0.554 0.248 0.802 1.0
O O3 1 0.501 0.277 0.281 1.0
O O4 1 0.004 0.780 0.281 1.0
O O5 1 0.499 0.723 0.719 1.0
O O6 1 0.996 0.220 0.719 1.0
Sb Sb7 1 0.500 0.000 0.500 1.0
Sr Sr8 1 0.003 0.250 0.253 1.0
Sr Sr9 1 0.997 0.750 0.747 1.0
[/CIF]
| false |
Li4V5O9F | 3.815725 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.234
_cell_length_b 5.186
_cell_length_c 8.028
_cell_angle_alpha 71.241
_cell_angle_beta 70.627
_cell_angle_gamma 79.251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V5O9F
_chemical_formula_sum 'Li4 V5 O9 F1'
_cell_volume 193.859
_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 0.497 0.707 0.097 1.0
Li Li1 1 0.494 0.094 0.314 1.0
Li Li2 1 0.505 0.507 0.492 1.0
Li Li3 1 0.517 0.316 0.899 1.0
V V4 1 1.000 0.996 0.006 1.0
V V5 1 1.000 0.395 0.198 1.0
V V6 1 0.991 0.195 0.597 1.0
V V7 1 0.990 0.795 0.404 1.0
V V8 1 0.992 0.617 0.800 1.0
O O9 1 0.227 0.046 0.151 1.0
O O10 1 0.223 0.441 0.362 1.0
O O11 1 0.211 0.844 0.552 1.0
O O12 1 0.214 0.645 0.962 1.0
O O13 1 0.776 0.356 0.035 1.0
O O14 1 0.777 0.159 0.432 1.0
O O15 1 0.769 0.748 0.250 1.0
O O16 1 0.783 0.533 0.652 1.0
O O17 1 0.784 0.968 0.849 1.0
F F18 1 0.241 0.260 0.753 1.0
[/CIF]
| false |
U2Si5Os3 | 11.909635 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.116
_cell_length_b 8.116
_cell_length_c 5.765
_cell_angle_alpha 70.352
_cell_angle_beta 70.352
_cell_angle_gamma 92.876
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si5Os3
_chemical_formula_sum 'U4 Si10 Os6'
_cell_volume 331.051
_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 0.869 0.595 0.761 1.0
U U1 1 0.405 0.131 0.739 1.0
U U2 1 0.131 0.405 0.239 1.0
U U3 1 0.595 0.869 0.261 1.0
Si Si4 1 0.063 0.263 0.836 1.0
Si Si5 1 0.737 0.937 0.664 1.0
Si Si6 1 0.937 0.737 0.164 1.0
Si Si7 1 0.263 0.063 0.336 1.0
Si Si8 1 0.204 0.796 0.750 1.0
Si Si9 1 0.796 0.204 0.250 1.0
Si Si10 1 0.516 0.484 0.750 1.0
Si Si11 1 0.484 0.516 0.250 1.0
Si Si12 1 0.776 0.224 0.750 1.0
Si Si13 1 0.224 0.776 0.250 1.0
Os Os14 1 0.253 0.543 0.637 1.0
Os Os15 1 0.457 0.747 0.863 1.0
Os Os16 1 0.747 0.457 0.363 1.0
Os Os17 1 0.543 0.253 0.137 1.0
Os Os18 1 1.000 0.000 0.750 1.0
Os Os19 1 0.000 1.000 0.250 1.0
[/CIF]
| false |
NdTa3 | 13.678052 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.904
_cell_length_b 4.904
_cell_length_c 4.904
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTa3
_chemical_formula_sum 'Nd1 Ta3'
_cell_volume 83.413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.000 0.000 0.000 1.0
Ta Ta1 1 0.250 0.250 0.250 1.0
Ta Ta2 1 0.750 0.750 0.750 1.0
Ta Ta3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Sr(TbSe2)2 | 6.09491 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.158
_cell_length_b 12.606
_cell_length_c 14.997
_cell_angle_alpha 89.993
_cell_angle_beta 90.002
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(TbSe2)2
_chemical_formula_sum 'Sr4 Tb8 Se16'
_cell_volume 786.075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.750 0.742 0.164 1.0
Sr Sr1 1 0.750 0.241 0.336 1.0
Sr Sr2 1 0.250 0.259 0.836 1.0
Sr Sr3 1 0.250 0.759 0.664 1.0
Tb Tb4 1 0.750 0.065 0.110 1.0
Tb Tb5 1 0.750 0.565 0.390 1.0
Tb Tb6 1 0.250 0.935 0.889 1.0
Tb Tb7 1 0.250 0.435 0.611 1.0
Tb Tb8 1 0.750 0.082 0.599 1.0
Tb Tb9 1 0.750 0.582 0.901 1.0
Tb Tb10 1 0.250 0.918 0.401 1.0
Tb Tb11 1 0.250 0.418 0.099 1.0
Se Se12 1 0.750 0.294 0.674 1.0
Se Se13 1 0.750 0.793 0.826 1.0
Se Se14 1 0.250 0.706 0.326 1.0
Se Se15 1 0.250 0.206 0.174 1.0
Se Se16 1 0.750 0.369 0.971 1.0
Se Se17 1 0.750 0.869 0.529 1.0
Se Se18 1 0.250 0.631 0.029 1.0
Se Se19 1 0.250 0.131 0.471 1.0
Se Se20 1 0.750 0.475 0.216 1.0
Se Se21 1 0.750 0.975 0.284 1.0
Se Se22 1 0.250 0.525 0.785 1.0
Se Se23 1 0.250 0.025 0.716 1.0
Se Se24 1 0.750 0.089 0.922 1.0
Se Se25 1 0.750 0.589 0.578 1.0
Se Se26 1 0.250 0.911 0.078 1.0
Se Se27 1 0.250 0.411 0.422 1.0
[/CIF]
| false |
Li4Zn(PS4)2 | 2.180261 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.465
_cell_length_b 5.763
_cell_length_c 11.494
_cell_angle_alpha 89.968
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Zn(PS4)2
_chemical_formula_sum 'Li8 Zn2 P4 S16'
_cell_volume 627.031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.753 0.253 0.383 1.0
Li Li1 1 0.253 0.747 0.617 1.0
Li Li2 1 0.007 0.747 0.372 1.0
Li Li3 1 0.507 0.253 0.628 1.0
Li Li4 1 1.000 0.250 0.625 1.0
Li Li5 1 0.001 0.245 0.125 1.0
Li Li6 1 0.501 0.755 0.875 1.0
Li Li7 1 0.500 0.750 0.375 1.0
Zn Zn8 1 0.992 0.748 0.876 1.0
Zn Zn9 1 0.492 0.252 0.124 1.0
P P10 1 0.751 0.761 0.624 1.0
P P11 1 0.747 0.739 0.125 1.0
P P12 1 0.247 0.261 0.875 1.0
P P13 1 0.251 0.239 0.376 1.0
S S14 1 0.860 0.954 0.016 1.0
S S15 1 0.875 0.963 0.515 1.0
S S16 1 0.373 0.456 0.271 1.0
S S17 1 0.365 0.464 0.766 1.0
S S18 1 0.634 0.540 0.519 1.0
S S19 1 0.628 0.528 0.020 1.0
S S20 1 0.129 0.031 0.772 1.0
S S21 1 0.135 0.037 0.270 1.0
S S22 1 0.873 0.544 0.729 1.0
S S23 1 0.865 0.536 0.234 1.0
S S24 1 0.360 0.046 0.984 1.0
S S25 1 0.375 0.037 0.485 1.0
S S26 1 0.635 0.963 0.730 1.0
S S27 1 0.629 0.969 0.228 1.0
S S28 1 0.128 0.472 0.980 1.0
S S29 1 0.134 0.460 0.481 1.0
[/CIF]
| false |
MgCrP2O7 | 3.299575 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.485
_cell_length_b 6.513
_cell_length_c 7.517
_cell_angle_alpha 80.849
_cell_angle_beta 87.055
_cell_angle_gamma 71.800
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrP2O7
_chemical_formula_sum 'Mg2 Cr2 P4 O14'
_cell_volume 251.875
_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 0.330 0.656 0.645 1.0
Mg Mg1 1 0.670 0.344 0.355 1.0
Cr Cr2 1 0.279 0.159 0.177 1.0
Cr Cr3 1 0.720 0.841 0.823 1.0
P P4 1 0.185 0.686 0.091 1.0
P P5 1 0.815 0.314 0.908 1.0
P P6 1 0.221 0.200 0.618 1.0
P P7 1 0.779 0.800 0.382 1.0
O O8 1 0.102 0.690 0.897 1.0
O O9 1 0.898 0.310 0.103 1.0
O O10 1 0.302 0.863 0.109 1.0
O O11 1 0.698 0.137 0.891 1.0
O O12 1 0.355 0.456 0.174 1.0
O O13 1 0.645 0.544 0.826 1.0
O O14 1 0.609 0.651 0.430 1.0
O O15 1 0.391 0.349 0.570 1.0
O O16 1 0.024 0.225 0.475 1.0
O O17 1 0.976 0.775 0.525 1.0
O O18 1 0.085 0.276 0.802 1.0
O O19 1 0.620 0.042 0.325 1.0
O O20 1 0.380 0.958 0.675 1.0
O O21 1 0.915 0.724 0.198 1.0
[/CIF]
| false |
Li2TiCr3O8 | 3.867666 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.899
_cell_length_b 5.920
_cell_length_c 5.945
_cell_angle_alpha 60.317
_cell_angle_beta 89.871
_cell_angle_gamma 119.501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCr3O8
_chemical_formula_sum 'Li2 Ti1 Cr3 O8'
_cell_volume 148.436
_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 0.500 0.500 1.0
Cr Cr1 1 0.500 0.000 1.000 1.0
Cr Cr2 1 1.000 0.500 0.500 1.0
Li Li3 1 0.126 0.246 0.128 1.0
Li Li4 1 0.874 0.754 0.872 1.0
O O5 1 0.276 0.525 0.268 1.0
O O6 1 0.724 0.475 0.732 1.0
O O7 1 0.714 0.974 0.268 1.0
O O8 1 0.272 0.527 0.712 1.0
O O9 1 0.263 0.975 0.269 1.0
O O10 1 0.737 0.025 0.731 1.0
O O11 1 0.728 0.473 0.288 1.0
O O12 1 0.286 0.026 0.732 1.0
Ti Ti13 1 0.500 1.000 0.500 1.0
[/CIF]
| false |
Ca2Mo2O5 | 4.855037 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.964
_cell_length_b 5.532
_cell_length_c 10.981
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Mo2O5
_chemical_formula_sum 'Ca4 Mo4 O10'
_cell_volume 240.807
_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 0.500 0.648 0.351 1.0
Ca Ca1 1 0.500 0.352 0.649 1.0
Ca Ca2 1 0.500 0.148 0.149 1.0
Ca Ca3 1 0.500 0.852 0.851 1.0
Mo Mo4 1 0.000 0.664 0.097 1.0
Mo Mo5 1 0.000 0.336 0.903 1.0
Mo Mo6 1 0.000 0.836 0.597 1.0
Mo Mo7 1 0.000 0.164 0.403 1.0
O O8 1 0.000 0.000 0.000 1.0
O O9 1 0.000 0.616 0.790 1.0
O O10 1 0.000 0.116 0.710 1.0
O O11 1 0.000 0.884 0.290 1.0
O O12 1 0.500 0.781 0.615 1.0
O O13 1 0.500 0.219 0.385 1.0
O O14 1 0.000 0.384 0.210 1.0
O O15 1 0.500 0.719 0.115 1.0
O O16 1 0.000 0.500 0.500 1.0
O O17 1 0.500 0.281 0.885 1.0
[/CIF]
| false |
In3Pt4 | 14.605233 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.155
_cell_length_b 7.164
_cell_length_c 8.899
_cell_angle_alpha 108.087
_cell_angle_beta 108.320
_cell_angle_gamma 103.250
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Pt4
_chemical_formula_sum 'In9 Pt12'
_cell_volume 383.648
_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
In In0 1 0.501 0.736 0.669 1.0
In In1 1 0.943 0.182 0.690 1.0
In In2 1 0.479 0.251 0.306 1.0
In In3 1 0.064 0.822 0.308 1.0
In In4 1 0.438 0.683 0.188 1.0
In In5 1 0.539 0.295 0.833 1.0
In In6 1 0.966 0.196 0.138 1.0
In In7 1 0.060 0.824 0.883 1.0
In In8 1 0.995 0.494 0.502 1.0
Pt Pt9 1 0.729 0.454 0.182 1.0
Pt Pt10 1 0.291 0.553 0.834 1.0
Pt Pt11 1 0.750 0.759 0.997 1.0
Pt Pt12 1 0.250 0.248 0.998 1.0
Pt Pt13 1 0.506 0.001 0.998 1.0
Pt Pt14 1 0.000 0.504 0.002 1.0
Pt Pt15 1 0.245 0.262 0.498 1.0
Pt Pt16 1 0.759 0.755 0.497 1.0
Pt Pt17 1 0.498 0.001 0.495 1.0
Pt Pt18 1 0.786 0.043 0.329 1.0
Pt Pt19 1 0.713 0.464 0.657 1.0
Pt Pt20 1 0.209 0.928 0.658 1.0
[/CIF]
| false |
SrCa7Mn6Al2O20 | 3.847794 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.954
_cell_length_b 15.478
_cell_length_c 10.912
_cell_angle_alpha 89.706
_cell_angle_beta 90.159
_cell_angle_gamma 90.191
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa7Mn6Al2O20
_chemical_formula_sum 'Sr4 Ca28 Mn24 Al8 O80'
_cell_volume 1850.073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 1.000 0.122 0.495 1.0
Sr Sr1 1 0.498 0.362 0.013 1.0
Sr Sr2 1 0.253 0.384 0.257 1.0
Sr Sr3 1 0.273 0.126 0.265 1.0
Ca Ca4 1 0.020 0.123 0.005 1.0
Ca Ca5 1 0.996 0.610 0.519 1.0
Ca Ca6 1 0.010 0.607 0.987 1.0
Ca Ca7 1 0.502 0.125 0.518 1.0
Ca Ca8 1 0.521 0.115 0.973 1.0
Ca Ca9 1 0.534 0.622 0.495 1.0
Ca Ca10 1 0.543 0.626 0.003 1.0
Ca Ca11 1 0.470 0.386 0.509 1.0
Ca Ca12 1 0.500 0.872 0.986 1.0
Ca Ca13 1 0.495 0.872 0.498 1.0
Ca Ca14 1 0.975 0.383 0.005 1.0
Ca Ca15 1 0.989 0.384 0.514 1.0
Ca Ca16 1 0.985 0.870 0.013 1.0
Ca Ca17 1 0.962 0.880 0.517 1.0
Ca Ca18 1 0.245 0.386 0.745 1.0
Ca Ca19 1 0.221 0.898 0.253 1.0
Ca Ca20 1 0.242 0.889 0.780 1.0
Ca Ca21 1 0.746 0.392 0.252 1.0
Ca Ca22 1 0.712 0.385 0.743 1.0
Ca Ca23 1 0.740 0.863 0.243 1.0
Ca Ca24 1 0.725 0.874 0.746 1.0
Ca Ca25 1 0.279 0.121 0.752 1.0
Ca Ca26 1 0.278 0.617 0.258 1.0
Ca Ca27 1 0.246 0.617 0.726 1.0
Ca Ca28 1 0.720 0.115 0.227 1.0
Ca Ca29 1 0.712 0.110 0.731 1.0
Ca Ca30 1 0.760 0.619 0.247 1.0
Ca Ca31 1 0.776 0.621 0.759 1.0
Mn Mn32 1 0.995 0.009 0.250 1.0
Mn Mn33 1 0.000 0.995 0.755 1.0
Mn Mn34 1 0.999 0.488 0.251 1.0
Mn Mn35 1 0.006 0.497 0.754 1.0
Mn Mn36 1 0.503 0.504 0.243 1.0
Mn Mn37 1 0.499 0.505 0.740 1.0
Mn Mn38 1 0.251 0.996 0.005 1.0
Mn Mn39 1 0.246 0.503 0.497 1.0
Mn Mn40 1 0.746 0.995 0.000 1.0
Mn Mn41 1 0.726 0.002 0.501 1.0
Mn Mn42 1 0.749 0.499 1.000 1.0
Mn Mn43 1 0.753 0.496 0.500 1.0
Mn Mn44 1 0.260 0.738 0.979 1.0
Mn Mn45 1 0.249 0.760 0.457 1.0
Mn Mn46 1 0.755 0.243 0.978 1.0
Mn Mn47 1 0.749 0.253 0.498 1.0
Mn Mn48 1 0.765 0.749 0.004 1.0
Mn Mn49 1 0.760 0.748 0.508 1.0
Mn Mn50 1 0.991 0.253 0.766 1.0
Mn Mn51 1 1.000 0.761 0.272 1.0
Mn Mn52 1 0.004 0.752 0.766 1.0
Mn Mn53 1 0.489 0.251 0.749 1.0
Mn Mn54 1 0.517 0.747 0.257 1.0
Mn Mn55 1 0.511 0.745 0.759 1.0
Al Al56 1 0.500 0.979 0.232 1.0
Al Al57 1 0.484 0.989 0.748 1.0
Al Al58 1 0.233 0.999 0.521 1.0
Al Al59 1 0.234 0.496 0.016 1.0
Al Al60 1 0.235 0.259 0.969 1.0
Al Al61 1 0.272 0.244 0.489 1.0
Al Al62 1 0.041 0.240 0.243 1.0
Al Al63 1 0.525 0.261 0.279 1.0
O O64 1 0.533 0.208 0.138 1.0
O O65 1 0.596 0.268 0.608 1.0
O O66 1 0.614 0.773 0.107 1.0
O O67 1 0.603 0.768 0.608 1.0
O O68 1 0.405 0.231 0.382 1.0
O O69 1 0.379 0.222 0.913 1.0
O O70 1 0.414 0.727 0.398 1.0
O O71 1 0.422 0.729 0.917 1.0
O O72 1 0.954 0.141 0.242 1.0
O O73 1 0.920 0.243 0.939 1.0
O O74 1 0.924 0.736 0.425 1.0
O O75 1 0.922 0.735 0.927 1.0
O O76 1 0.134 0.233 0.378 1.0
O O77 1 0.142 0.214 0.852 1.0
O O78 1 0.173 0.749 0.282 1.0
O O79 1 0.176 0.742 0.814 1.0
O O80 1 0.676 0.244 0.334 1.0
O O81 1 0.636 0.239 0.848 1.0
O O82 1 0.670 0.729 0.361 1.0
O O83 1 0.669 0.737 0.857 1.0
O O84 1 0.342 0.258 0.646 1.0
O O85 1 0.904 0.250 0.604 1.0
O O86 1 0.870 0.759 0.157 1.0
O O87 1 0.866 0.779 0.652 1.0
O O88 1 0.364 0.491 0.120 1.0
O O89 1 0.355 0.489 0.642 1.0
O O90 1 0.355 0.003 0.165 1.0
O O91 1 0.342 0.989 0.650 1.0
O O92 1 0.862 0.499 0.147 1.0
O O93 1 0.860 0.477 0.643 1.0
O O94 1 0.846 0.987 0.155 1.0
O O95 1 0.849 0.998 0.652 1.0
O O96 1 0.134 0.025 0.361 1.0
O O97 1 0.139 0.029 0.869 1.0
O O98 1 0.142 0.512 0.347 1.0
O O99 1 0.179 0.516 0.863 1.0
O O100 1 0.565 0.038 0.355 1.0
O O101 1 0.639 0.001 0.855 1.0
O O102 1 0.642 0.517 0.351 1.0
O O103 1 0.635 0.518 0.853 1.0
O O104 1 0.389 0.007 0.895 1.0
O O105 1 0.386 0.515 0.391 1.0
O O106 1 0.898 0.515 0.390 1.0
O O107 1 0.896 0.504 0.893 1.0
O O108 1 0.099 0.483 0.107 1.0
O O109 1 0.108 0.491 0.607 1.0
O O110 1 0.108 0.998 0.104 1.0
O O111 1 0.093 0.989 0.599 1.0
O O112 1 0.614 0.489 0.105 1.0
O O113 1 0.612 0.477 0.598 1.0
O O114 1 0.598 0.991 0.108 1.0
O O115 1 0.586 0.987 0.615 1.0
O O116 1 0.973 0.341 0.233 1.0
O O117 1 0.030 0.377 0.778 1.0
O O118 1 0.003 0.890 0.293 1.0
O O119 1 0.025 0.872 0.801 1.0
O O120 1 0.500 0.374 0.267 1.0
O O121 1 0.486 0.378 0.785 1.0
O O122 1 0.497 0.871 0.281 1.0
O O123 1 0.477 0.868 0.773 1.0
O O124 1 0.496 0.124 0.732 1.0
O O125 1 0.492 0.630 0.208 1.0
O O126 1 0.471 0.628 0.712 1.0
O O127 1 0.995 0.626 0.734 1.0
O O128 1 0.158 0.224 0.114 1.0
O O129 1 0.266 0.121 0.515 1.0
O O130 1 0.221 0.628 0.045 1.0
O O131 1 0.205 0.652 0.524 1.0
O O132 1 0.758 0.120 0.009 1.0
O O133 1 0.745 0.128 0.510 1.0
O O134 1 0.753 0.628 0.030 1.0
O O135 1 0.755 0.622 0.545 1.0
O O136 1 0.247 0.361 0.485 1.0
O O137 1 0.253 0.372 0.984 1.0
O O138 1 0.274 0.889 0.461 1.0
O O139 1 0.259 0.860 0.007 1.0
O O140 1 0.777 0.373 0.463 1.0
O O141 1 0.750 0.363 0.004 1.0
O O142 1 0.758 0.882 0.457 1.0
O O143 1 0.782 0.877 0.963 1.0
[/CIF]
| true |
Li3V4FeO12 | 3.244421 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.637
_cell_length_b 6.910
_cell_length_c 6.906
_cell_angle_alpha 103.676
_cell_angle_beta 72.638
_cell_angle_gamma 107.397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4FeO12
_chemical_formula_sum 'Li3 V4 Fe1 O12'
_cell_volume 241.795
_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
Li Li0 1 0.750 0.091 0.092 1.0
Li Li1 1 0.250 0.285 0.285 1.0
Li Li2 1 0.750 0.729 0.729 1.0
V V3 1 0.733 0.180 0.624 1.0
V V4 1 0.767 0.623 0.180 1.0
V V5 1 0.201 0.386 0.841 1.0
V V6 1 0.299 0.841 0.385 1.0
Fe Fe7 1 0.250 0.929 0.929 1.0
O O8 1 0.635 0.015 0.804 1.0
O O9 1 0.866 0.804 0.015 1.0
O O10 1 0.672 0.027 0.397 1.0
O O11 1 0.828 0.397 0.027 1.0
O O12 1 0.170 0.206 0.004 1.0
O O13 1 0.330 0.004 0.206 1.0
O O14 1 0.560 0.366 0.687 1.0
O O15 1 0.941 0.687 0.366 1.0
O O16 1 0.066 0.294 0.593 1.0
O O17 1 0.434 0.593 0.295 1.0
O O18 1 0.315 0.651 0.889 1.0
O O19 1 0.185 0.889 0.651 1.0
[/CIF]
| false |
Mn4O7F | 4.834811 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.953
_cell_length_b 6.984
_cell_length_c 7.111
_cell_angle_alpha 78.347
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4O7F
_chemical_formula_sum 'Mn8 O14 F2'
_cell_volume 240.931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.512 0.581 0.077 1.0
Mn Mn1 1 0.993 0.929 0.426 1.0
Mn Mn2 1 0.505 0.072 0.072 1.0
Mn Mn3 1 0.974 0.420 0.438 1.0
Mn Mn4 1 0.488 0.581 0.577 1.0
Mn Mn5 1 0.007 0.929 0.926 1.0
Mn Mn6 1 0.026 0.420 0.938 1.0
Mn Mn7 1 0.495 0.072 0.572 1.0
O O8 1 0.178 0.936 0.170 1.0
O O9 1 0.683 0.832 0.059 1.0
O O10 1 0.344 0.327 0.060 1.0
O O11 1 0.822 0.936 0.670 1.0
O O12 1 0.317 0.832 0.559 1.0
O O13 1 0.836 0.438 0.174 1.0
O O14 1 0.814 0.673 0.434 1.0
O O15 1 0.164 0.438 0.674 1.0
O O16 1 0.656 0.327 0.560 1.0
O O17 1 0.186 0.673 0.934 1.0
O O18 1 0.667 0.063 0.328 1.0
O O19 1 0.163 0.174 0.438 1.0
O O20 1 0.333 0.063 0.828 1.0
O O21 1 0.837 0.174 0.938 1.0
F F22 1 0.293 0.556 0.324 1.0
F F23 1 0.707 0.556 0.824 1.0
[/CIF]
| false |
Tl5In3Se8 | 6.891582 | P-42m | 111 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.011
_cell_length_b 8.287
_cell_length_c 8.287
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5In3Se8
_chemical_formula_sum 'Tl5 In3 Se8'
_cell_volume 481.434
_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
Tl Tl0 1 0.250 0.000 0.000 1.0
Tl Tl1 1 0.750 0.500 0.500 1.0
Tl Tl2 1 0.250 0.500 0.500 1.0
Tl Tl3 1 0.750 0.000 0.000 1.0
Tl Tl4 1 0.750 0.000 0.500 1.0
In In5 1 0.250 0.500 0.000 1.0
In In6 1 0.750 0.500 0.000 1.0
In In7 1 0.250 0.000 0.500 1.0
Se Se8 1 0.500 0.330 0.830 1.0
Se Se9 1 0.008 0.826 0.326 1.0
Se Se10 1 0.008 0.174 0.674 1.0
Se Se11 1 0.500 0.670 0.170 1.0
Se Se12 1 0.492 0.174 0.326 1.0
Se Se13 1 1.000 0.670 0.830 1.0
Se Se14 1 1.000 0.330 0.170 1.0
Se Se15 1 0.492 0.826 0.674 1.0
[/CIF]
| false |
MgMn6(O2F)4 | 4.120786 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.127
_cell_length_b 7.707
_cell_length_c 5.800
_cell_angle_alpha 96.577
_cell_angle_beta 98.231
_cell_angle_gamma 85.329
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn6(O2F)4
_chemical_formula_sum 'Mg1 Mn6 O8 F4'
_cell_volume 224.824
_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 0.010 0.498 0.016 1.0
Mn Mn1 1 0.439 0.988 0.518 1.0
Mn Mn2 1 0.512 0.681 0.174 1.0
Mn Mn3 1 0.497 0.351 0.829 1.0
Mn Mn4 1 0.003 0.690 0.645 1.0
Mn Mn5 1 0.934 0.304 0.414 1.0
Mn Mn6 1 0.033 0.005 0.002 1.0
O O7 1 0.842 0.464 0.669 1.0
O O8 1 0.869 0.090 0.262 1.0
O O9 1 0.661 0.774 0.484 1.0
O O10 1 0.693 0.437 0.144 1.0
O O11 1 0.308 0.581 0.875 1.0
O O12 1 0.301 0.239 0.539 1.0
O O13 1 0.340 0.912 0.191 1.0
O O14 1 0.160 0.909 0.709 1.0
F F15 1 0.844 0.752 0.991 1.0
F F16 1 0.695 0.110 0.796 1.0
F F17 1 0.171 0.573 0.340 1.0
F F18 1 0.187 0.259 0.010 1.0
[/CIF]
| false |
Sr3(RhO2)16 | 6.516423 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.201
_cell_length_b 8.753
_cell_length_c 9.869
_cell_angle_alpha 66.913
_cell_angle_beta 72.382
_cell_angle_gamma 77.300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(RhO2)16
_chemical_formula_sum 'Sr3 Rh16 O32'
_cell_volume 617.012
_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 0.984 0.984 0.016 1.0
Sr Sr1 1 0.672 0.672 0.327 1.0
Sr Sr2 1 0.305 0.304 0.696 1.0
Rh Rh3 1 0.944 0.220 0.246 1.0
Rh Rh4 1 0.880 0.200 0.621 1.0
Rh Rh5 1 0.371 0.050 0.129 1.0
Rh Rh6 1 0.806 0.531 0.005 1.0
Rh Rh7 1 0.555 0.281 0.255 1.0
Rh Rh8 1 0.306 0.030 0.505 1.0
Rh Rh9 1 0.622 0.299 0.881 1.0
Rh Rh10 1 0.870 0.548 0.632 1.0
Rh Rh11 1 0.130 0.451 0.369 1.0
Rh Rh12 1 0.378 0.701 0.119 1.0
Rh Rh13 1 0.193 0.470 0.996 1.0
Rh Rh14 1 0.694 0.970 0.495 1.0
Rh Rh15 1 0.444 0.718 0.745 1.0
Rh Rh16 1 0.628 0.949 0.871 1.0
Rh Rh17 1 0.120 0.799 0.381 1.0
Rh Rh18 1 0.056 0.780 0.754 1.0
O O19 1 0.869 0.110 0.471 1.0
O O20 1 0.757 0.087 0.261 1.0
O O21 1 0.633 0.051 0.025 1.0
O O22 1 0.883 0.299 0.776 1.0
O O23 1 0.620 0.196 0.728 1.0
O O24 1 0.872 0.446 0.478 1.0
O O25 1 0.493 0.162 0.489 1.0
O O26 1 0.745 0.414 0.238 1.0
O O27 1 0.381 0.139 0.279 1.0
O O28 1 0.632 0.388 0.031 1.0
O O29 1 0.113 0.028 0.212 1.0
O O30 1 0.994 0.666 0.988 1.0
O O31 1 0.880 0.639 0.781 1.0
O O32 1 0.364 0.279 0.961 1.0
O O33 1 0.862 0.776 0.462 1.0
O O34 1 0.615 0.527 0.715 1.0
O O35 1 0.137 0.223 0.538 1.0
O O36 1 0.635 0.721 0.041 1.0
O O37 1 0.385 0.473 0.285 1.0
O O38 1 0.119 0.361 0.220 1.0
O O39 1 0.005 0.336 0.013 1.0
O O40 1 0.886 0.972 0.788 1.0
O O41 1 0.618 0.860 0.720 1.0
O O42 1 0.368 0.612 0.969 1.0
O O43 1 0.254 0.584 0.763 1.0
O O44 1 0.506 0.837 0.511 1.0
O O45 1 0.128 0.552 0.524 1.0
O O46 1 0.377 0.804 0.272 1.0
O O47 1 0.116 0.700 0.224 1.0
O O48 1 0.367 0.949 0.976 1.0
O O49 1 0.245 0.912 0.738 1.0
O O50 1 0.130 0.889 0.530 1.0
[/CIF]
| false |
Na5Tb(MoO4)4 | 4.157417 | I4_1/a | 88 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.824
_cell_length_b 9.824
_cell_length_c 9.824
_cell_angle_alpha 109.332
_cell_angle_beta 109.332
_cell_angle_gamma 109.750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Tb(MoO4)4
_chemical_formula_sum 'Na10 Tb2 Mo8 O32'
_cell_volume 729.833
_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 0.089 0.673 0.825 1.0
Na Na1 1 0.923 0.597 0.084 1.0
Na Na2 1 0.514 0.839 0.916 1.0
Na Na3 1 0.847 0.264 0.175 1.0
Na Na4 1 0.161 0.077 0.675 1.0
Na Na5 1 0.327 0.153 0.416 1.0
Na Na6 1 0.736 0.911 0.584 1.0
Na Na7 1 0.403 0.486 0.325 1.0
Na Na8 1 0.250 0.750 0.500 1.0
Na Na9 1 0.000 0.000 0.000 1.0
Tb Tb10 1 0.500 0.500 0.000 1.0
Tb Tb11 1 0.750 0.250 0.500 1.0
Mo Mo12 1 0.418 0.143 0.088 1.0
Mo Mo13 1 0.393 0.805 0.224 1.0
Mo Mo14 1 0.195 0.419 0.588 1.0
Mo Mo15 1 0.669 0.582 0.724 1.0
Mo Mo16 1 0.857 0.945 0.276 1.0
Mo Mo17 1 0.832 0.607 0.412 1.0
Mo Mo18 1 0.055 0.331 0.912 1.0
Mo Mo19 1 0.581 0.168 0.776 1.0
O O20 1 0.257 0.353 0.737 1.0
O O21 1 0.603 0.366 0.597 1.0
O O22 1 0.770 0.007 0.403 1.0
O O23 1 0.616 0.520 0.263 1.0
O O24 1 0.993 0.397 0.763 1.0
O O25 1 0.647 0.384 0.903 1.0
O O26 1 0.480 0.743 0.097 1.0
O O27 1 0.634 0.230 0.237 1.0
O O28 1 0.976 0.301 0.447 1.0
O O29 1 0.551 0.605 0.826 1.0
O O30 1 0.779 0.726 0.174 1.0
O O31 1 0.855 0.529 0.553 1.0
O O32 1 0.274 0.449 0.053 1.0
O O33 1 0.699 0.145 0.674 1.0
O O34 1 0.471 0.024 0.326 1.0
O O35 1 0.395 0.221 0.947 1.0
O O36 1 0.248 0.631 0.678 1.0
O O37 1 0.881 0.703 0.882 1.0
O O38 1 0.820 0.998 0.118 1.0
O O39 1 0.953 0.570 0.322 1.0
O O40 1 0.324 0.927 0.964 1.0
O O41 1 0.177 0.713 0.104 1.0
O O42 1 0.610 0.074 0.896 1.0
O O43 1 0.963 0.360 0.036 1.0
O O44 1 0.926 0.823 0.536 1.0
O O45 1 0.073 0.037 0.396 1.0
O O46 1 0.640 0.676 0.604 1.0
O O47 1 0.287 0.390 0.464 1.0
O O48 1 0.297 0.180 0.178 1.0
O O49 1 0.430 0.752 0.382 1.0
O O50 1 0.369 0.047 0.618 1.0
O O51 1 0.002 0.119 0.822 1.0
[/CIF]
| false |
Ca(Al4Ni)2 | 3.503535 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.942
_cell_length_b 14.414
_cell_length_c 12.456
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Al4Ni)2
_chemical_formula_sum 'Ca4 Al32 Ni8'
_cell_volume 707.751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.818 0.158 1.0
Ca Ca1 1 0.000 0.182 0.842 1.0
Ca Ca2 1 0.000 0.682 0.658 1.0
Ca Ca3 1 0.000 0.318 0.342 1.0
Al Al4 1 0.000 0.500 0.500 1.0
Al Al5 1 0.000 0.000 0.000 1.0
Al Al6 1 0.500 0.000 0.500 1.0
Al Al7 1 0.500 0.500 0.000 1.0
Al Al8 1 0.000 0.545 0.159 1.0
Al Al9 1 0.000 0.455 0.841 1.0
Al Al10 1 0.000 0.955 0.659 1.0
Al Al11 1 0.000 0.045 0.341 1.0
Al Al12 1 0.000 0.754 0.401 1.0
Al Al13 1 0.000 0.246 0.599 1.0
Al Al14 1 0.000 0.746 0.901 1.0
Al Al15 1 0.000 0.254 0.099 1.0
Al Al16 1 0.500 0.673 0.262 1.0
Al Al17 1 0.500 0.327 0.738 1.0
Al Al18 1 0.500 0.827 0.762 1.0
Al Al19 1 0.500 0.173 0.238 1.0
Al Al20 1 0.500 0.680 0.047 1.0
Al Al21 1 0.500 0.320 0.953 1.0
Al Al22 1 0.500 0.820 0.547 1.0
Al Al23 1 0.500 0.180 0.453 1.0
Al Al24 1 0.500 0.881 0.338 1.0
Al Al25 1 0.500 0.119 0.662 1.0
Al Al26 1 0.500 0.619 0.838 1.0
Al Al27 1 0.500 0.381 0.162 1.0
Al Al28 1 0.500 0.990 0.167 1.0
Al Al29 1 0.500 0.010 0.833 1.0
Al Al30 1 0.500 0.510 0.667 1.0
Al Al31 1 0.500 0.490 0.333 1.0
Al Al32 1 0.500 0.633 0.474 1.0
Al Al33 1 0.500 0.367 0.526 1.0
Al Al34 1 0.500 0.867 0.974 1.0
Al Al35 1 0.500 0.133 0.026 1.0
Ni Ni36 1 0.000 0.906 0.464 1.0
Ni Ni37 1 0.000 0.094 0.536 1.0
Ni Ni38 1 0.000 0.594 0.964 1.0
Ni Ni39 1 0.000 0.406 0.036 1.0
Ni Ni40 1 0.000 0.596 0.346 1.0
Ni Ni41 1 0.000 0.404 0.654 1.0
Ni Ni42 1 0.000 0.904 0.846 1.0
Ni Ni43 1 0.000 0.096 0.154 1.0
[/CIF]
| false |
CaLaFeSbO6 | 5.975392 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.543
_cell_length_b 7.986
_cell_length_c 5.686
_cell_angle_alpha 90.404
_cell_angle_beta 88.199
_cell_angle_gamma 89.504
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeSbO6
_chemical_formula_sum 'Ca2 La2 Fe2 Sb2 O12'
_cell_volume 251.543
_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 0.511 0.253 0.553 1.0
Ca Ca1 1 0.020 0.749 0.948 1.0
La La2 1 0.982 0.249 0.045 1.0
La La3 1 0.495 0.749 0.455 1.0
Fe Fe4 1 0.499 0.501 0.000 1.0
Fe Fe5 1 0.998 1.000 0.499 1.0
Sb Sb6 1 0.002 0.498 0.502 1.0
Sb Sb7 1 0.497 0.999 0.998 1.0
O O8 1 0.600 0.761 0.029 1.0
O O9 1 0.098 0.260 0.473 1.0
O O10 1 0.204 0.952 0.201 1.0
O O11 1 0.716 0.452 0.309 1.0
O O12 1 0.199 0.549 0.208 1.0
O O13 1 0.687 0.056 0.280 1.0
O O14 1 0.913 0.739 0.533 1.0
O O15 1 0.406 0.240 0.965 1.0
O O16 1 0.285 0.545 0.697 1.0
O O17 1 0.786 0.047 0.790 1.0
O O18 1 0.301 0.945 0.722 1.0
O O19 1 0.799 0.453 0.791 1.0
[/CIF]
| false |
Dy2Si3Ni | 6.991536 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.011
_cell_length_b 4.011
_cell_length_c 7.976
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Si3Ni
_chemical_formula_sum 'Dy2 Si3 Ni1'
_cell_volume 111.141
_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 0.333 0.667 0.238 1.0
Dy Dy1 1 0.333 0.667 0.762 1.0
Si Si2 1 0.667 0.333 0.500 1.0
Si Si3 1 0.000 0.000 0.000 1.0
Si Si4 1 0.000 0.000 0.500 1.0
Ni Ni5 1 0.667 0.333 0.000 1.0
[/CIF]
| false |
TlCoCl3 | 5.018302 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.936
_cell_length_b 11.959
_cell_length_c 13.785
_cell_angle_alpha 90.024
_cell_angle_beta 90.009
_cell_angle_gamma 89.971
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoCl3
_chemical_formula_sum 'Tl8 Co8 Cl24'
_cell_volume 978.595
_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
Tl Tl0 1 0.755 0.582 0.876 1.0
Tl Tl1 1 0.255 0.918 0.874 1.0
Tl Tl2 1 0.245 0.419 0.125 1.0
Tl Tl3 1 0.745 0.582 0.375 1.0
Tl Tl4 1 0.245 0.918 0.375 1.0
Tl Tl5 1 0.755 0.081 0.624 1.0
Tl Tl6 1 0.745 0.084 0.124 1.0
Tl Tl7 1 0.256 0.416 0.626 1.0
Co Co8 1 0.544 0.250 0.875 1.0
Co Co9 1 0.544 0.750 0.625 1.0
Co Co10 1 0.456 0.750 0.125 1.0
Co Co11 1 0.456 0.250 0.375 1.0
Co Co12 1 0.044 0.250 0.875 1.0
Co Co13 1 0.956 0.250 0.375 1.0
Co Co14 1 0.956 0.750 0.125 1.0
Co Co15 1 0.044 0.750 0.625 1.0
Cl Cl16 1 0.796 0.590 0.623 1.0
Cl Cl17 1 0.705 0.331 0.253 1.0
Cl Cl18 1 0.796 0.331 0.997 1.0
Cl Cl19 1 0.794 0.332 0.755 1.0
Cl Cl20 1 0.204 0.169 0.497 1.0
Cl Cl21 1 0.205 0.910 0.126 1.0
Cl Cl22 1 0.704 0.589 0.123 1.0
Cl Cl23 1 0.704 0.831 0.003 1.0
Cl Cl24 1 0.796 0.831 0.503 1.0
Cl Cl25 1 0.704 0.332 0.495 1.0
Cl Cl26 1 0.295 0.911 0.626 1.0
Cl Cl27 1 0.205 0.669 0.247 1.0
Cl Cl28 1 0.296 0.168 0.995 1.0
Cl Cl29 1 0.204 0.667 0.005 1.0
Cl Cl30 1 0.295 0.169 0.753 1.0
Cl Cl31 1 0.204 0.410 0.377 1.0
Cl Cl32 1 0.795 0.832 0.744 1.0
Cl Cl33 1 0.295 0.410 0.875 1.0
Cl Cl34 1 0.795 0.090 0.877 1.0
Cl Cl35 1 0.705 0.090 0.375 1.0
Cl Cl36 1 0.296 0.668 0.505 1.0
Cl Cl37 1 0.705 0.831 0.244 1.0
Cl Cl38 1 0.206 0.168 0.255 1.0
Cl Cl39 1 0.295 0.670 0.747 1.0
[/CIF]
| false |