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 |
|---|---|---|---|---|---|
BaTaF7 | 4.903365 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.187
_cell_length_b 5.762
_cell_length_c 10.423
_cell_angle_alpha 87.690
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaF7
_chemical_formula_sum 'Ba4 Ta4 F28'
_cell_volume 611.287
_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 0.331 0.310 0.509 1.0
Ba Ba1 1 0.831 0.690 0.991 1.0
Ba Ba2 1 0.669 0.690 0.491 1.0
Ba Ba3 1 0.169 0.310 0.009 1.0
Ta Ta4 1 0.611 0.185 0.185 1.0
Ta Ta5 1 0.389 0.815 0.815 1.0
Ta Ta6 1 0.889 0.185 0.685 1.0
Ta Ta7 1 0.111 0.815 0.315 1.0
F F8 1 0.449 0.101 0.880 1.0
F F9 1 0.050 0.331 0.635 1.0
F F10 1 0.691 0.469 0.241 1.0
F F11 1 0.309 0.531 0.759 1.0
F F12 1 0.455 0.880 0.641 1.0
F F13 1 0.804 0.256 0.523 1.0
F F14 1 0.762 0.001 0.241 1.0
F F15 1 0.955 0.120 0.859 1.0
F F16 1 0.450 0.331 0.135 1.0
F F17 1 0.191 0.531 0.259 1.0
F F18 1 0.051 0.101 0.380 1.0
F F19 1 0.551 0.899 0.120 1.0
F F20 1 0.262 0.999 0.259 1.0
F F21 1 0.958 0.388 0.113 1.0
F F22 1 0.545 0.120 0.359 1.0
F F23 1 0.045 0.880 0.141 1.0
F F24 1 0.238 0.999 0.759 1.0
F F25 1 0.949 0.899 0.620 1.0
F F26 1 0.458 0.612 0.387 1.0
F F27 1 0.950 0.669 0.365 1.0
F F28 1 0.042 0.612 0.887 1.0
F F29 1 0.738 0.001 0.741 1.0
F F30 1 0.542 0.388 0.613 1.0
F F31 1 0.304 0.744 0.977 1.0
F F32 1 0.196 0.744 0.477 1.0
F F33 1 0.696 0.256 0.023 1.0
F F34 1 0.550 0.669 0.865 1.0
F F35 1 0.809 0.469 0.741 1.0
[/CIF]
| false |
LiCr6(OF)4 | 3.725778 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.748
_cell_length_b 6.486
_cell_length_c 5.727
_cell_angle_alpha 90.915
_cell_angle_beta 106.375
_cell_angle_gamma 86.870
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCr6(OF)4
_chemical_formula_sum 'Li1 Cr6 O4 F4'
_cell_volume 204.531
_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 0.034 0.377 0.921 1.0
Cr Cr1 1 0.003 0.532 0.465 1.0
Cr Cr2 1 0.990 0.980 0.007 1.0
Cr Cr3 1 0.476 0.129 0.768 1.0
Cr Cr4 1 0.514 0.624 0.738 1.0
Cr Cr5 1 0.498 0.377 0.273 1.0
Cr Cr6 1 0.497 0.880 0.231 1.0
O O7 1 0.340 0.379 0.549 1.0
O O8 1 0.659 0.869 0.956 1.0
O O9 1 0.298 0.145 0.042 1.0
O O10 1 0.658 0.637 0.446 1.0
F F11 1 0.258 0.607 0.951 1.0
F F12 1 0.183 0.874 0.350 1.0
F F13 1 0.820 0.136 0.688 1.0
F F14 1 0.750 0.374 0.057 1.0
[/CIF]
| false |
KU2H5C4O15 | 3.563208 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.984
_cell_length_b 5.816
_cell_length_c 9.354
_cell_angle_alpha 81.995
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KU2H5C4O15
_chemical_formula_sum 'K2 U4 H10 C8 O30'
_cell_volume 753.308
_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 0.250 0.193 0.406 1.0
K K1 1 0.750 0.807 0.594 1.0
U U2 1 0.407 0.713 0.764 1.0
U U3 1 0.907 0.287 0.236 1.0
U U4 1 0.593 0.287 0.236 1.0
U U5 1 0.093 0.713 0.764 1.0
H H6 1 0.195 0.201 0.070 1.0
H H7 1 0.196 0.750 0.200 1.0
H H8 1 0.305 0.201 0.070 1.0
H H9 1 0.750 0.511 0.091 1.0
H H10 1 0.696 0.250 0.800 1.0
H H11 1 0.304 0.750 0.200 1.0
H H12 1 0.805 0.799 0.930 1.0
H H13 1 0.250 0.489 0.909 1.0
H H14 1 0.804 0.250 0.800 1.0
H H15 1 0.695 0.799 0.930 1.0
C C16 1 0.953 0.012 0.957 1.0
C C17 1 0.451 0.456 0.482 1.0
C C18 1 0.049 0.456 0.482 1.0
C C19 1 0.453 0.988 0.043 1.0
C C20 1 0.047 0.988 0.043 1.0
C C21 1 0.549 0.544 0.518 1.0
C C22 1 0.547 0.012 0.957 1.0
C C23 1 0.951 0.544 0.518 1.0
O O24 1 0.615 0.117 0.011 1.0
O O25 1 0.054 0.336 0.379 1.0
O O26 1 0.059 0.444 0.872 1.0
O O27 1 0.115 0.883 0.989 1.0
O O28 1 0.630 0.025 0.349 1.0
O O29 1 0.554 0.664 0.621 1.0
O O30 1 0.446 0.336 0.379 1.0
O O31 1 0.559 0.556 0.128 1.0
O O32 1 0.370 0.975 0.651 1.0
O O33 1 0.130 0.975 0.651 1.0
O O34 1 0.885 0.117 0.011 1.0
O O35 1 0.441 0.444 0.872 1.0
O O36 1 0.750 0.385 0.177 1.0
O O37 1 0.050 0.076 0.159 1.0
O O38 1 0.950 0.924 0.841 1.0
O O39 1 0.118 0.509 0.559 1.0
O O40 1 0.250 0.615 0.823 1.0
O O41 1 0.550 0.924 0.841 1.0
O O42 1 0.750 0.249 0.735 1.0
O O43 1 0.385 0.883 0.989 1.0
O O44 1 0.750 0.696 0.931 1.0
O O45 1 0.250 0.751 0.265 1.0
O O46 1 0.870 0.025 0.349 1.0
O O47 1 0.450 0.076 0.159 1.0
O O48 1 0.618 0.491 0.441 1.0
O O49 1 0.941 0.556 0.128 1.0
O O50 1 0.882 0.491 0.441 1.0
O O51 1 0.946 0.664 0.621 1.0
O O52 1 0.382 0.509 0.559 1.0
O O53 1 0.250 0.304 0.069 1.0
[/CIF]
| false |
K4TmP8(N4O17)2 | 2.047011 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.994
_cell_length_b 10.994
_cell_length_c 19.173
_cell_angle_alpha 84.962
_cell_angle_beta 84.962
_cell_angle_gamma 59.876
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4TmP8(N4O17)2
_chemical_formula_sum 'K8 Tm2 P16 N16 O68'
_cell_volume 1994.179
_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
K K0 1 0.000 0.500 0.000 1.0
K K1 1 0.500 0.000 0.500 1.0
K K2 1 0.612 0.388 0.250 1.0
K K3 1 0.388 0.612 0.750 1.0
K K4 1 0.195 0.424 0.283 1.0
K K5 1 0.576 0.805 0.217 1.0
K K6 1 0.805 0.576 0.717 1.0
K K7 1 0.424 0.195 0.783 1.0
Tm Tm8 1 0.244 0.756 0.250 1.0
Tm Tm9 1 0.756 0.244 0.750 1.0
P P10 1 0.003 0.884 0.115 1.0
P P11 1 0.116 0.997 0.385 1.0
P P12 1 0.997 0.116 0.885 1.0
P P13 1 0.884 0.003 0.615 1.0
P P14 1 0.212 0.590 0.112 1.0
P P15 1 0.410 0.788 0.388 1.0
P P16 1 0.788 0.410 0.888 1.0
P P17 1 0.590 0.212 0.612 1.0
P P18 1 0.380 0.526 0.405 1.0
P P19 1 0.474 0.620 0.095 1.0
P P20 1 0.620 0.474 0.595 1.0
P P21 1 0.526 0.380 0.905 1.0
P P22 1 0.077 0.675 0.405 1.0
P P23 1 0.325 0.923 0.095 1.0
P P24 1 0.923 0.325 0.595 1.0
P P25 1 0.675 0.077 0.905 1.0
N N26 1 0.095 0.742 0.075 1.0
N N27 1 0.258 0.905 0.425 1.0
N N28 1 0.905 0.258 0.925 1.0
N N29 1 0.742 0.095 0.575 1.0
N N30 1 0.369 0.560 0.077 1.0
N N31 1 0.440 0.631 0.423 1.0
N N32 1 0.631 0.440 0.923 1.0
N N33 1 0.560 0.369 0.577 1.0
N N34 1 0.004 0.882 0.428 1.0
N N35 1 0.118 0.996 0.072 1.0
N N36 1 0.996 0.118 0.572 1.0
N N37 1 0.882 0.004 0.928 1.0
N N38 1 0.221 0.599 0.445 1.0
N N39 1 0.401 0.779 0.055 1.0
N N40 1 0.779 0.401 0.555 1.0
N N41 1 0.599 0.221 0.945 1.0
O O42 1 0.040 0.891 0.188 1.0
O O43 1 0.109 0.960 0.312 1.0
O O44 1 0.960 0.109 0.812 1.0
O O45 1 0.891 0.040 0.688 1.0
O O46 1 0.220 0.599 0.191 1.0
O O47 1 0.401 0.780 0.309 1.0
O O48 1 0.780 0.401 0.809 1.0
O O49 1 0.599 0.220 0.691 1.0
O O50 1 0.373 0.532 0.324 1.0
O O51 1 0.468 0.627 0.176 1.0
O O52 1 0.627 0.468 0.676 1.0
O O53 1 0.532 0.373 0.824 1.0
O O54 1 0.086 0.711 0.327 1.0
O O55 1 0.289 0.914 0.173 1.0
O O56 1 0.914 0.289 0.673 1.0
O O57 1 0.711 0.086 0.827 1.0
O O58 1 0.011 0.136 0.412 1.0
O O59 1 0.864 0.989 0.088 1.0
O O60 1 0.989 0.864 0.588 1.0
O O61 1 0.136 0.011 0.912 1.0
O O62 1 0.180 0.478 0.095 1.0
O O63 1 0.522 0.820 0.405 1.0
O O64 1 0.820 0.522 0.905 1.0
O O65 1 0.478 0.180 0.595 1.0
O O66 1 0.621 0.529 0.064 1.0
O O67 1 0.471 0.379 0.436 1.0
O O68 1 0.379 0.471 0.936 1.0
O O69 1 0.529 0.621 0.564 1.0
O O70 1 0.958 0.657 0.435 1.0
O O71 1 0.343 0.042 0.065 1.0
O O72 1 0.042 0.343 0.565 1.0
O O73 1 0.657 0.958 0.935 1.0
O O74 1 0.893 0.637 0.210 1.0
O O75 1 0.363 0.107 0.290 1.0
O O76 1 0.107 0.363 0.790 1.0
O O77 1 0.637 0.893 0.710 1.0
O O78 1 0.150 0.296 0.425 1.0
O O79 1 0.704 0.850 0.075 1.0
O O80 1 0.850 0.704 0.575 1.0
O O81 1 0.296 0.150 0.925 1.0
O O82 1 0.792 0.492 0.341 1.0
O O83 1 0.508 0.208 0.159 1.0
O O84 1 0.208 0.508 0.659 1.0
O O85 1 0.492 0.792 0.841 1.0
O O86 1 0.949 0.517 0.187 1.0
O O87 1 0.483 0.051 0.313 1.0
O O88 1 0.051 0.483 0.813 1.0
O O89 1 0.517 0.949 0.687 1.0
O O90 1 0.052 0.113 0.051 1.0
O O91 1 0.887 0.948 0.449 1.0
O O92 1 0.948 0.887 0.949 1.0
O O93 1 0.113 0.052 0.551 1.0
O O94 1 0.739 0.726 0.068 1.0
O O95 1 0.274 0.261 0.432 1.0
O O96 1 0.261 0.274 0.932 1.0
O O97 1 0.726 0.739 0.568 1.0
O O98 1 0.860 0.237 0.159 1.0
O O99 1 0.763 0.140 0.341 1.0
O O100 1 0.140 0.763 0.841 1.0
O O101 1 0.237 0.860 0.659 1.0
O O102 1 0.807 0.515 0.400 1.0
O O103 1 0.485 0.193 0.100 1.0
O O104 1 0.193 0.485 0.600 1.0
O O105 1 0.515 0.807 0.900 1.0
O O106 1 0.949 0.234 0.196 1.0
O O107 1 0.766 0.051 0.304 1.0
O O108 1 0.051 0.766 0.804 1.0
O O109 1 0.234 0.949 0.696 1.0
[/CIF]
| true |
Yb2FeS4 | 5.424538 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.698
_cell_length_b 7.698
_cell_length_c 25.877
_cell_angle_alpha 81.040
_cell_angle_beta 81.040
_cell_angle_gamma 59.393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2FeS4
_chemical_formula_sum 'Yb16 Fe8 S32'
_cell_volume 1298.386
_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
Yb Yb0 1 0.000 0.000 0.500 1.0
Yb Yb1 1 0.500 0.000 0.500 1.0
Yb Yb2 1 0.250 0.250 0.749 1.0
Yb Yb3 1 0.000 0.500 0.500 1.0
Yb Yb4 1 0.125 0.125 0.625 1.0
Yb Yb5 1 0.745 0.256 0.749 1.0
Yb Yb6 1 0.847 0.847 0.870 1.0
Yb Yb7 1 0.500 0.500 0.000 1.0
Yb Yb8 1 0.256 0.745 0.749 1.0
Yb Yb9 1 0.375 0.375 0.876 1.0
Yb Yb10 1 0.153 0.153 0.130 1.0
Yb Yb11 1 0.750 0.750 0.251 1.0
Yb Yb12 1 0.625 0.625 0.124 1.0
Yb Yb13 1 0.255 0.744 0.251 1.0
Yb Yb14 1 0.744 0.255 0.251 1.0
Yb Yb15 1 0.875 0.875 0.375 1.0
Fe Fe16 1 0.531 0.531 0.407 1.0
Fe Fe17 1 0.783 0.783 0.655 1.0
Fe Fe18 1 0.042 0.042 0.912 1.0
Fe Fe19 1 0.469 0.469 0.593 1.0
Fe Fe20 1 0.000 0.500 0.000 1.0
Fe Fe21 1 0.500 0.000 0.000 1.0
Fe Fe22 1 0.958 0.958 0.088 1.0
Fe Fe23 1 0.217 0.217 0.345 1.0
S S24 1 0.203 0.680 0.436 1.0
S S25 1 0.680 0.203 0.436 1.0
S S26 1 0.811 0.811 0.568 1.0
S S27 1 0.680 0.680 0.436 1.0
S S28 1 0.459 0.928 0.685 1.0
S S29 1 0.320 0.320 0.564 1.0
S S30 1 0.928 0.459 0.685 1.0
S S31 1 0.320 0.797 0.564 1.0
S S32 1 0.058 0.058 0.824 1.0
S S33 1 0.189 0.189 0.432 1.0
S S34 1 0.928 0.928 0.685 1.0
S S35 1 0.797 0.320 0.564 1.0
S S36 1 0.559 0.559 0.813 1.0
S S37 1 0.702 0.160 0.940 1.0
S S38 1 0.553 0.078 0.810 1.0
S S39 1 0.299 0.299 0.039 1.0
S S40 1 0.160 0.702 0.940 1.0
S S41 1 0.440 0.440 0.679 1.0
S S42 1 0.192 0.192 0.950 1.0
S S43 1 0.078 0.553 0.810 1.0
S S44 1 0.922 0.447 0.190 1.0
S S45 1 0.808 0.808 0.050 1.0
S S46 1 0.447 0.922 0.190 1.0
S S47 1 0.840 0.298 0.060 1.0
S S48 1 0.560 0.560 0.321 1.0
S S49 1 0.701 0.701 0.961 1.0
S S50 1 0.441 0.441 0.187 1.0
S S51 1 0.298 0.840 0.060 1.0
S S52 1 0.072 0.072 0.315 1.0
S S53 1 0.072 0.541 0.315 1.0
S S54 1 0.942 0.942 0.176 1.0
S S55 1 0.541 0.072 0.315 1.0
[/CIF]
| true |
K4Al3(SiO4)3 | 2.079891 | P-43n | 218 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.360
_cell_length_b 9.360
_cell_length_c 9.360
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4Al3(SiO4)3
_chemical_formula_sum 'K8 Al6 Si6 O24'
_cell_volume 820.073
_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 0.317 0.683 0.317 1.0
K K1 1 0.683 0.317 0.317 1.0
K K2 1 0.317 0.317 0.683 1.0
K K3 1 0.683 0.683 0.683 1.0
K K4 1 0.817 0.817 0.183 1.0
K K5 1 0.183 0.817 0.817 1.0
K K6 1 0.817 0.183 0.817 1.0
K K7 1 0.183 0.183 0.183 1.0
Al Al8 1 0.500 0.000 0.250 1.0
Al Al9 1 0.000 0.750 0.500 1.0
Al Al10 1 0.250 0.500 0.000 1.0
Al Al11 1 0.000 0.250 0.500 1.0
Al Al12 1 0.750 0.500 0.000 1.0
Al Al13 1 0.500 0.000 0.750 1.0
Si Si14 1 0.000 0.500 0.250 1.0
Si Si15 1 0.500 0.750 0.000 1.0
Si Si16 1 0.250 0.000 0.500 1.0
Si Si17 1 0.500 0.250 0.000 1.0
Si Si18 1 0.750 0.000 0.500 1.0
Si Si19 1 0.000 0.500 0.750 1.0
O O20 1 0.347 0.976 0.356 1.0
O O21 1 0.024 0.644 0.347 1.0
O O22 1 0.356 0.653 0.024 1.0
O O23 1 0.653 0.024 0.356 1.0
O O24 1 0.976 0.356 0.347 1.0
O O25 1 0.644 0.347 0.024 1.0
O O26 1 0.347 0.024 0.644 1.0
O O27 1 0.024 0.356 0.653 1.0
O O28 1 0.356 0.347 0.976 1.0
O O29 1 0.653 0.976 0.644 1.0
O O30 1 0.976 0.644 0.653 1.0
O O31 1 0.644 0.653 0.976 1.0
O O32 1 0.847 0.856 0.476 1.0
O O33 1 0.524 0.847 0.144 1.0
O O34 1 0.856 0.524 0.153 1.0
O O35 1 0.153 0.856 0.524 1.0
O O36 1 0.476 0.847 0.856 1.0
O O37 1 0.144 0.524 0.847 1.0
O O38 1 0.847 0.144 0.524 1.0
O O39 1 0.524 0.153 0.856 1.0
O O40 1 0.856 0.476 0.847 1.0
O O41 1 0.153 0.144 0.476 1.0
O O42 1 0.476 0.153 0.144 1.0
O O43 1 0.144 0.476 0.153 1.0
[/CIF]
| false |
MnFeBiO5 | 6.792707 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.864
_cell_length_b 7.629
_cell_length_c 8.738
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeBiO5
_chemical_formula_sum 'Mn4 Fe4 Bi4 O20'
_cell_volume 390.900
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.253 0.500 0.000 1.0
Mn Mn1 1 0.747 0.000 0.500 1.0
Mn Mn2 1 0.747 0.500 0.000 1.0
Mn Mn3 1 0.253 0.000 0.500 1.0
Fe Fe4 1 0.500 0.886 0.147 1.0
Fe Fe5 1 0.500 0.114 0.853 1.0
Fe Fe6 1 0.500 0.386 0.353 1.0
Fe Fe7 1 0.500 0.614 0.647 1.0
Bi Bi8 1 0.000 0.647 0.338 1.0
Bi Bi9 1 0.000 0.353 0.662 1.0
Bi Bi10 1 0.000 0.147 0.162 1.0
Bi Bi11 1 0.000 0.853 0.838 1.0
O O12 1 0.000 0.655 0.057 1.0
O O13 1 0.000 0.345 0.943 1.0
O O14 1 0.000 0.155 0.443 1.0
O O15 1 0.000 0.845 0.557 1.0
O O16 1 0.281 0.500 0.500 1.0
O O17 1 0.719 0.000 0.000 1.0
O O18 1 0.719 0.500 0.500 1.0
O O19 1 0.281 0.000 0.000 1.0
O O20 1 0.500 0.645 0.077 1.0
O O21 1 0.500 0.355 0.923 1.0
O O22 1 0.500 0.145 0.423 1.0
O O23 1 0.500 0.855 0.577 1.0
O O24 1 0.252 0.885 0.301 1.0
O O25 1 0.252 0.115 0.699 1.0
O O26 1 0.748 0.385 0.199 1.0
O O27 1 0.748 0.615 0.801 1.0
O O28 1 0.748 0.115 0.699 1.0
O O29 1 0.748 0.885 0.301 1.0
O O30 1 0.252 0.615 0.801 1.0
O O31 1 0.252 0.385 0.199 1.0
[/CIF]
| false |
YU3 | 14.417195 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.695
_cell_length_b 5.695
_cell_length_c 5.695
_cell_angle_alpha 134.509
_cell_angle_beta 134.509
_cell_angle_gamma 66.294
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU3
_chemical_formula_sum 'Y1 U3'
_cell_volume 92.487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.000 0.000 0.000 1.0
U U1 1 0.750 0.250 0.500 1.0
U U2 1 0.250 0.750 0.500 1.0
U U3 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
Er2CuAs3 | 0.296742 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.321
_cell_length_b 9.321
_cell_length_c 40.114
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuAs3
_chemical_formula_sum 'Er2 Cu1 As3'
_cell_volume 3485.285
_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
Er Er0 1 0.500 0.500 0.246 1.0
Er Er1 1 0.500 0.500 0.754 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
As As3 1 0.500 0.500 0.694 1.0
As As4 1 0.500 0.500 0.306 1.0
As As5 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
HfB2 | 11.237732 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.133
_cell_length_b 3.133
_cell_length_c 3.479
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfB2
_chemical_formula_sum 'Hf1 B2'
_cell_volume 29.569
_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
Hf Hf0 1 0.000 0.000 0.000 1.0
B B1 1 0.333 0.667 0.500 1.0
B B2 1 0.667 0.333 0.500 1.0
[/CIF]
| false |
Ce4In5S13 | 4.93284 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.975
_cell_length_b 12.063
_cell_length_c 21.783
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4In5S13
_chemical_formula_sum 'Ce8 In10 S26'
_cell_volume 1044.493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.000 0.016 0.334 1.0
Ce Ce1 1 0.000 0.984 0.666 1.0
Ce Ce2 1 0.000 0.484 0.834 1.0
Ce Ce3 1 0.000 0.516 0.166 1.0
Ce Ce4 1 0.000 0.166 0.159 1.0
Ce Ce5 1 0.000 0.834 0.841 1.0
Ce Ce6 1 0.000 0.334 0.659 1.0
Ce Ce7 1 0.000 0.666 0.341 1.0
In In8 1 0.500 0.346 0.330 1.0
In In9 1 0.500 0.654 0.670 1.0
In In10 1 0.500 0.154 0.830 1.0
In In11 1 0.500 0.846 0.170 1.0
In In12 1 0.500 0.345 0.008 1.0
In In13 1 0.500 0.655 0.992 1.0
In In14 1 0.500 0.155 0.508 1.0
In In15 1 0.500 0.845 0.492 1.0
In In16 1 0.000 0.000 0.000 1.0
In In17 1 0.000 0.500 0.500 1.0
S S18 1 0.000 0.329 0.261 1.0
S S19 1 0.000 0.671 0.739 1.0
S S20 1 0.000 0.171 0.761 1.0
S S21 1 0.000 0.829 0.239 1.0
S S22 1 0.500 0.078 0.242 1.0
S S23 1 0.500 0.922 0.758 1.0
S S24 1 0.500 0.422 0.742 1.0
S S25 1 0.500 0.578 0.258 1.0
S S26 1 0.500 0.003 0.093 1.0
S S27 1 0.500 0.997 0.907 1.0
S S28 1 0.500 0.497 0.593 1.0
S S29 1 0.500 0.503 0.407 1.0
S S30 1 0.500 0.163 0.387 1.0
S S31 1 0.500 0.837 0.613 1.0
S S32 1 0.500 0.337 0.887 1.0
S S33 1 0.500 0.663 0.113 1.0
S S34 1 0.000 0.000 0.500 1.0
S S35 1 0.000 0.500 0.000 1.0
S S36 1 0.000 0.203 0.022 1.0
S S37 1 0.000 0.797 0.978 1.0
S S38 1 0.000 0.297 0.522 1.0
S S39 1 0.000 0.703 0.478 1.0
S S40 1 0.500 0.345 0.133 1.0
S S41 1 0.500 0.655 0.867 1.0
S S42 1 0.500 0.155 0.633 1.0
S S43 1 0.500 0.845 0.367 1.0
[/CIF]
| false |
KMnVO4 | 3.344337 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.720
_cell_length_b 12.291
_cell_length_c 24.294
_cell_angle_alpha 76.388
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnVO4
_chemical_formula_sum 'K16 Mn16 V16 O64'
_cell_volume 1660.177
_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
K K0 1 0.786 0.441 0.187 1.0
K K1 1 0.284 0.807 0.064 1.0
K K2 1 0.270 0.377 0.305 1.0
K K3 1 0.216 0.307 0.564 1.0
K K4 1 0.770 0.123 0.195 1.0
K K5 1 0.273 0.735 0.315 1.0
K K6 1 0.214 0.559 0.813 1.0
K K7 1 0.227 0.235 0.815 1.0
K K8 1 0.784 0.693 0.436 1.0
K K9 1 0.773 0.765 0.185 1.0
K K10 1 0.716 0.193 0.936 1.0
K K11 1 0.730 0.623 0.695 1.0
K K12 1 0.286 0.059 0.313 1.0
K K13 1 0.727 0.265 0.685 1.0
K K14 1 0.230 0.877 0.805 1.0
K K15 1 0.714 0.941 0.687 1.0
Mn Mn16 1 0.236 0.441 0.682 1.0
Mn Mn17 1 0.742 0.386 0.439 1.0
Mn Mn18 1 0.764 0.559 0.318 1.0
Mn Mn19 1 0.258 0.676 0.942 1.0
Mn Mn20 1 0.242 0.176 0.442 1.0
Mn Mn21 1 0.742 0.324 0.058 1.0
Mn Mn22 1 0.277 0.500 0.077 1.0
Mn Mn23 1 0.758 0.886 0.939 1.0
Mn Mn24 1 0.223 1.000 0.577 1.0
Mn Mn25 1 0.777 0.000 0.423 1.0
Mn Mn26 1 0.242 0.114 0.061 1.0
Mn Mn27 1 0.736 0.059 0.818 1.0
Mn Mn28 1 0.258 0.614 0.561 1.0
Mn Mn29 1 0.723 0.500 0.923 1.0
Mn Mn30 1 0.758 0.824 0.558 1.0
Mn Mn31 1 0.264 0.941 0.182 1.0
V V32 1 0.270 0.865 0.464 1.0
V V33 1 0.727 0.386 0.791 1.0
V V34 1 0.755 0.234 0.347 1.0
V V35 1 0.770 0.635 0.036 1.0
V V36 1 0.230 0.365 0.964 1.0
V V37 1 0.245 0.766 0.653 1.0
V V38 1 0.773 0.886 0.291 1.0
V V39 1 0.227 0.994 0.930 1.0
V V40 1 0.255 0.266 0.153 1.0
V V41 1 0.227 0.114 0.709 1.0
V V42 1 0.273 0.614 0.209 1.0
V V43 1 0.727 0.506 0.570 1.0
V V44 1 0.273 0.494 0.430 1.0
V V45 1 0.745 0.734 0.847 1.0
V V46 1 0.773 0.006 0.070 1.0
V V47 1 0.730 0.135 0.536 1.0
O O48 1 0.494 0.014 0.893 1.0
O O49 1 0.253 0.313 0.906 1.0
O O50 1 0.750 0.455 0.510 1.0
O O51 1 0.747 0.687 0.094 1.0
O O52 1 0.222 0.260 0.688 1.0
O O53 1 0.816 0.726 0.781 1.0
O O54 1 0.750 0.955 0.010 1.0
O O55 1 0.954 0.804 0.635 1.0
O O56 1 0.387 0.275 0.020 1.0
O O57 1 0.284 0.626 0.648 1.0
O O58 1 0.925 0.380 0.978 1.0
O O59 1 0.506 0.986 0.107 1.0
O O60 1 0.980 0.069 0.750 1.0
O O61 1 0.151 0.850 0.946 1.0
O O62 1 0.250 0.045 0.990 1.0
O O63 1 0.278 0.760 0.188 1.0
O O64 1 0.502 0.441 0.614 1.0
O O65 1 0.734 0.444 0.850 1.0
O O66 1 0.454 0.696 0.865 1.0
O O67 1 0.784 0.874 0.852 1.0
O O68 1 0.563 0.143 0.396 1.0
O O69 1 0.184 0.274 0.219 1.0
O O70 1 0.247 0.813 0.406 1.0
O O71 1 0.046 0.196 0.365 1.0
O O72 1 0.316 0.774 0.719 1.0
O O73 1 0.546 0.304 0.135 1.0
O O74 1 0.937 0.643 0.896 1.0
O O75 1 0.266 0.556 0.150 1.0
O O76 1 0.628 0.503 0.051 1.0
O O77 1 0.437 0.857 0.604 1.0
O O78 1 0.778 0.740 0.312 1.0
O O79 1 0.849 0.150 0.054 1.0
O O80 1 0.887 0.225 0.480 1.0
O O81 1 0.998 0.941 0.114 1.0
O O82 1 0.128 0.997 0.449 1.0
O O83 1 0.766 0.944 0.350 1.0
O O84 1 0.020 0.931 0.250 1.0
O O85 1 0.530 0.929 0.248 1.0
O O86 1 0.613 0.725 0.980 1.0
O O87 1 0.425 0.120 0.522 1.0
O O88 1 0.002 0.059 0.886 1.0
O O89 1 0.970 0.429 0.748 1.0
O O90 1 0.250 0.545 0.490 1.0
O O91 1 0.234 0.056 0.650 1.0
O O92 1 0.372 0.497 0.949 1.0
O O93 1 0.872 0.003 0.551 1.0
O O94 1 0.063 0.357 0.104 1.0
O O95 1 0.075 0.620 0.022 1.0
O O96 1 0.216 0.126 0.148 1.0
O O97 1 0.520 0.569 0.250 1.0
O O98 1 0.349 0.350 0.446 1.0
O O99 1 0.575 0.880 0.478 1.0
O O100 1 0.113 0.775 0.520 1.0
O O101 1 0.651 0.650 0.554 1.0
O O102 1 0.006 0.514 0.393 1.0
O O103 1 0.498 0.559 0.386 1.0
O O104 1 0.470 0.071 0.752 1.0
O O105 1 0.753 0.187 0.594 1.0
O O106 1 0.994 0.486 0.607 1.0
O O107 1 0.722 0.240 0.812 1.0
O O108 1 0.716 0.374 0.352 1.0
O O109 1 0.684 0.226 0.281 1.0
O O110 1 0.480 0.431 0.750 1.0
O O111 1 0.030 0.571 0.252 1.0
[/CIF]
| true |
AcCuO3 | 9.380471 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.913
_cell_length_b 3.913
_cell_length_c 3.913
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCuO3
_chemical_formula_sum 'Ac1 Cu1 O3'
_cell_volume 59.929
_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
Ac Ac0 1 0.000 0.000 0.000 1.0
Cu Cu1 1 0.500 0.500 0.500 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
VSiNi | 6.348184 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.508
_cell_length_b 5.970
_cell_length_c 6.879
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSiNi
_chemical_formula_sum 'V4 Si4 Ni4'
_cell_volume 144.098
_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
V V0 1 0.250 0.026 0.334 1.0
V V1 1 0.250 0.526 0.166 1.0
V V2 1 0.750 0.974 0.666 1.0
V V3 1 0.750 0.474 0.834 1.0
Si Si4 1 0.250 0.271 0.630 1.0
Si Si5 1 0.250 0.771 0.870 1.0
Si Si6 1 0.750 0.729 0.370 1.0
Si Si7 1 0.750 0.229 0.130 1.0
Ni Ni8 1 0.250 0.144 0.940 1.0
Ni Ni9 1 0.250 0.644 0.560 1.0
Ni Ni10 1 0.750 0.856 0.060 1.0
Ni Ni11 1 0.750 0.356 0.440 1.0
[/CIF]
| false |
Ba4Nd8Cu3PtO20 | 7.358264 | P2/m | 10 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.909
_cell_length_b 6.781
_cell_length_c 13.567
_cell_angle_alpha 89.856
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nd8Cu3PtO20
_chemical_formula_sum 'Ba4 Nd8 Cu3 Pt1 O20'
_cell_volume 543.629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.500 0.500 1.0
Ba Ba1 1 0.000 0.500 0.000 1.0
Ba Ba2 1 0.000 0.001 0.750 1.0
Ba Ba3 1 0.000 0.999 0.250 1.0
Nd Nd4 1 0.500 0.824 0.412 1.0
Nd Nd5 1 0.500 0.826 0.913 1.0
Nd Nd6 1 0.500 0.176 0.588 1.0
Nd Nd7 1 0.500 0.174 0.087 1.0
Nd Nd8 1 0.500 0.672 0.665 1.0
Nd Nd9 1 0.500 0.674 0.163 1.0
Nd Nd10 1 0.500 0.328 0.335 1.0
Nd Nd11 1 0.500 0.326 0.837 1.0
Cu Cu12 1 0.000 0.000 0.000 1.0
Cu Cu13 1 0.000 0.500 0.750 1.0
Cu Cu14 1 0.000 0.500 0.250 1.0
Pt Pt15 1 0.000 0.000 0.500 1.0
O O16 1 0.252 0.143 0.429 1.0
O O17 1 0.243 0.138 0.931 1.0
O O18 1 0.252 0.857 0.571 1.0
O O19 1 0.243 0.862 0.069 1.0
O O20 1 0.245 0.363 0.682 1.0
O O21 1 0.244 0.361 0.181 1.0
O O22 1 0.245 0.637 0.318 1.0
O O23 1 0.244 0.639 0.819 1.0
O O24 1 0.748 0.857 0.571 1.0
O O25 1 0.757 0.862 0.069 1.0
O O26 1 0.748 0.143 0.429 1.0
O O27 1 0.757 0.138 0.931 1.0
O O28 1 0.755 0.637 0.318 1.0
O O29 1 0.756 0.639 0.819 1.0
O O30 1 0.755 0.363 0.682 1.0
O O31 1 0.756 0.361 0.181 1.0
O O32 1 0.500 0.500 0.500 1.0
O O33 1 0.500 0.500 0.000 1.0
O O34 1 0.500 0.001 0.751 1.0
O O35 1 0.500 0.999 0.249 1.0
[/CIF]
| false |
Pr(Mg4Al3)4 | 2.384262 | I-43m | 217 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.175
_cell_length_b 9.175
_cell_length_c 9.175
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Mg4Al3)4
_chemical_formula_sum 'Pr1 Mg16 Al12'
_cell_volume 594.473
_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 0.000 0.000 0.000 1.0
Mg Mg1 1 0.362 0.362 0.362 1.0
Mg Mg2 1 0.638 0.000 0.000 1.0
Mg Mg3 1 0.283 0.602 0.602 1.0
Mg Mg4 1 0.717 0.319 0.319 1.0
Mg Mg5 1 0.000 0.681 0.398 1.0
Mg Mg6 1 0.398 0.000 0.681 1.0
Mg Mg7 1 0.602 0.602 0.283 1.0
Mg Mg8 1 0.000 0.000 0.638 1.0
Mg Mg9 1 0.681 0.398 0.000 1.0
Mg Mg10 1 0.319 0.717 0.319 1.0
Mg Mg11 1 0.319 0.319 0.717 1.0
Mg Mg12 1 0.681 0.000 0.398 1.0
Mg Mg13 1 0.000 0.638 0.000 1.0
Mg Mg14 1 0.398 0.681 0.000 1.0
Mg Mg15 1 0.602 0.283 0.602 1.0
Mg Mg16 1 0.000 0.398 0.681 1.0
Al Al17 1 0.184 0.813 0.813 1.0
Al Al18 1 0.816 0.628 0.628 1.0
Al Al19 1 0.000 0.372 0.187 1.0
Al Al20 1 0.372 0.187 0.000 1.0
Al Al21 1 0.628 0.816 0.628 1.0
Al Al22 1 0.187 0.372 0.000 1.0
Al Al23 1 0.813 0.184 0.813 1.0
Al Al24 1 0.187 0.000 0.372 1.0
Al Al25 1 0.813 0.813 0.184 1.0
Al Al26 1 0.628 0.628 0.816 1.0
Al Al27 1 0.372 0.000 0.187 1.0
Al Al28 1 0.000 0.187 0.372 1.0
[/CIF]
| false |
PrCd2 | 7.768986 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.062
_cell_length_b 5.062
_cell_length_c 3.522
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd2
_chemical_formula_sum 'Pr1 Cd2'
_cell_volume 78.171
_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 0.000 0.000 0.000 1.0
Cd Cd1 1 0.333 0.667 0.500 1.0
Cd Cd2 1 0.667 0.333 0.500 1.0
[/CIF]
| false |
Ca2TaFeO6 | 5.664424 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.812
_cell_length_b 5.480
_cell_length_c 5.655
_cell_angle_alpha 89.659
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaFeO6
_chemical_formula_sum 'Ca4 Ta2 Fe2 O12'
_cell_volume 242.112
_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 0.750 0.991 0.042 1.0
Ca Ca1 1 0.750 0.512 0.565 1.0
Ca Ca2 1 0.250 0.488 0.435 1.0
Ca Ca3 1 0.250 0.009 0.958 1.0
Ta Ta4 1 0.000 0.000 0.500 1.0
Ta Ta5 1 0.500 0.000 0.500 1.0
Fe Fe6 1 0.000 0.500 0.000 1.0
Fe Fe7 1 0.500 0.500 0.000 1.0
O O8 1 0.451 0.196 0.211 1.0
O O9 1 0.546 0.709 0.303 1.0
O O10 1 0.549 0.804 0.789 1.0
O O11 1 0.046 0.291 0.697 1.0
O O12 1 0.250 0.908 0.529 1.0
O O13 1 0.454 0.291 0.697 1.0
O O14 1 0.954 0.709 0.303 1.0
O O15 1 0.049 0.196 0.211 1.0
O O16 1 0.750 0.409 0.972 1.0
O O17 1 0.951 0.804 0.789 1.0
O O18 1 0.250 0.591 0.028 1.0
O O19 1 0.750 0.092 0.471 1.0
[/CIF]
| false |
Ta2CuRe | 1.330886 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.300
_cell_length_b 10.300
_cell_length_c 10.300
_cell_angle_alpha 123.283
_cell_angle_beta 117.971
_cell_angle_gamma 88.980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CuRe
_chemical_formula_sum 'Ta2 Cu1 Re1'
_cell_volume 763.151
_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
Ta Ta0 1 0.000 0.267 0.267 1.0
Ta Ta1 1 0.000 0.733 0.733 1.0
Cu Cu2 1 0.000 0.000 0.000 1.0
Re Re3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
MnF4 | 3.701553 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.864
_cell_length_b 5.240
_cell_length_c 6.956
_cell_angle_alpha 96.301
_cell_angle_beta 90.895
_cell_angle_gamma 89.927
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF4
_chemical_formula_sum 'Mn3 F12'
_cell_volume 176.210
_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
Mn Mn0 1 0.500 0.500 0.000 1.0
Mn Mn1 1 0.000 0.000 0.000 1.0
Mn Mn2 1 0.500 0.500 0.500 1.0
F F3 1 0.638 0.802 0.568 1.0
F F4 1 0.195 0.308 0.070 1.0
F F5 1 0.131 0.989 0.768 1.0
F F6 1 0.644 0.509 0.246 1.0
F F7 1 0.198 0.640 0.426 1.0
F F8 1 0.695 0.194 0.928 1.0
F F9 1 0.869 0.011 0.232 1.0
F F10 1 0.356 0.491 0.754 1.0
F F11 1 0.802 0.360 0.574 1.0
F F12 1 0.305 0.806 0.072 1.0
F F13 1 0.362 0.198 0.432 1.0
F F14 1 0.805 0.692 0.930 1.0
[/CIF]
| false |
Rb2YGa(SiO3)4 | 3.452753 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.948
_cell_length_b 13.948
_cell_length_c 14.885
_cell_angle_alpha 58.067
_cell_angle_beta 58.067
_cell_angle_gamma 30.222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YGa(SiO3)4
_chemical_formula_sum 'Rb8 Y4 Ga4 Si16 O48'
_cell_volume 1219.450
_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 0.300 0.770 0.546 1.0
Rb Rb1 1 0.315 0.303 0.966 1.0
Rb Rb2 1 0.303 0.315 0.466 1.0
Rb Rb3 1 0.230 0.700 0.954 1.0
Rb Rb4 1 0.700 0.230 0.454 1.0
Rb Rb5 1 0.770 0.300 0.046 1.0
Rb Rb6 1 0.697 0.685 0.534 1.0
Rb Rb7 1 0.685 0.697 0.034 1.0
Y Y8 1 0.486 0.051 0.750 1.0
Y Y9 1 0.514 0.949 0.250 1.0
Y Y10 1 0.949 0.514 0.750 1.0
Y Y11 1 0.051 0.486 0.250 1.0
Ga Ga12 1 0.771 0.368 0.775 1.0
Ga Ga13 1 0.368 0.771 0.275 1.0
Ga Ga14 1 0.229 0.632 0.225 1.0
Ga Ga15 1 0.632 0.229 0.725 1.0
Si Si16 1 0.140 0.187 0.203 1.0
Si Si17 1 0.187 0.140 0.703 1.0
Si Si18 1 0.860 0.802 0.010 1.0
Si Si19 1 0.760 0.479 0.339 1.0
Si Si20 1 0.240 0.521 0.661 1.0
Si Si21 1 0.198 0.140 0.490 1.0
Si Si22 1 0.289 0.836 0.078 1.0
Si Si23 1 0.521 0.240 0.161 1.0
Si Si24 1 0.479 0.760 0.839 1.0
Si Si25 1 0.164 0.711 0.422 1.0
Si Si26 1 0.836 0.289 0.578 1.0
Si Si27 1 0.802 0.860 0.510 1.0
Si Si28 1 0.140 0.198 0.990 1.0
Si Si29 1 0.813 0.860 0.297 1.0
Si Si30 1 0.711 0.164 0.922 1.0
Si Si31 1 0.860 0.813 0.797 1.0
O O32 1 0.175 0.836 0.380 1.0
O O33 1 0.758 0.796 0.297 1.0
O O34 1 0.250 0.565 0.533 1.0
O O35 1 0.332 0.952 0.227 1.0
O O36 1 0.351 0.074 0.924 1.0
O O37 1 0.706 0.428 0.659 1.0
O O38 1 0.294 0.572 0.341 1.0
O O39 1 0.437 0.418 0.164 1.0
O O40 1 0.572 0.294 0.841 1.0
O O41 1 0.916 0.727 0.913 1.0
O O42 1 0.582 0.563 0.336 1.0
O O43 1 0.428 0.706 0.159 1.0
O O44 1 0.044 0.730 0.703 1.0
O O45 1 0.242 0.204 0.703 1.0
O O46 1 0.938 0.866 0.442 1.0
O O47 1 0.204 0.242 0.203 1.0
O O48 1 0.418 0.437 0.664 1.0
O O49 1 0.956 0.270 0.297 1.0
O O50 1 0.619 0.033 0.578 1.0
O O51 1 0.952 0.332 0.727 1.0
O O52 1 0.796 0.758 0.797 1.0
O O53 1 0.238 0.387 0.727 1.0
O O54 1 0.649 0.926 0.076 1.0
O O55 1 0.565 0.250 0.033 1.0
O O56 1 0.062 0.134 0.558 1.0
O O57 1 0.273 0.084 0.587 1.0
O O58 1 0.730 0.044 0.203 1.0
O O59 1 0.134 0.062 0.058 1.0
O O60 1 0.926 0.649 0.576 1.0
O O61 1 0.381 0.967 0.422 1.0
O O62 1 0.762 0.613 0.273 1.0
O O63 1 0.435 0.750 0.967 1.0
O O64 1 0.048 0.668 0.273 1.0
O O65 1 0.270 0.956 0.797 1.0
O O66 1 0.750 0.435 0.467 1.0
O O67 1 0.033 0.619 0.078 1.0
O O68 1 0.563 0.582 0.836 1.0
O O69 1 0.613 0.762 0.773 1.0
O O70 1 0.668 0.048 0.773 1.0
O O71 1 0.074 0.351 0.424 1.0
O O72 1 0.866 0.938 0.942 1.0
O O73 1 0.164 0.825 0.120 1.0
O O74 1 0.727 0.916 0.413 1.0
O O75 1 0.084 0.273 0.087 1.0
O O76 1 0.967 0.381 0.922 1.0
O O77 1 0.387 0.238 0.227 1.0
O O78 1 0.825 0.164 0.620 1.0
O O79 1 0.836 0.175 0.880 1.0
[/CIF]
| true |
As12S13 | 2.512568 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.935
_cell_length_b 9.947
_cell_length_c 27.881
_cell_angle_alpha 84.818
_cell_angle_beta 52.619
_cell_angle_gamma 84.646
_symmetry_Int_Tables_number 1
_chemical_formula_structural As12S13
_chemical_formula_sum 'As24 S26'
_cell_volume 1739.344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.139 0.702 0.994 1.0
As As1 1 0.811 0.407 0.172 1.0
As As2 1 0.167 0.461 0.528 1.0
As As3 1 0.549 0.299 0.285 1.0
As As4 1 0.253 0.277 0.819 1.0
As As5 1 0.834 0.746 0.101 1.0
As As6 1 0.441 0.311 0.658 1.0
As As7 1 0.575 0.595 0.377 1.0
As As8 1 0.535 0.404 0.919 1.0
As As9 1 0.635 0.836 0.335 1.0
As As10 1 0.565 0.547 0.260 1.0
As As11 1 0.640 0.846 0.682 1.0
As As12 1 0.809 0.604 0.596 1.0
As As13 1 0.510 0.910 0.582 1.0
As As14 1 0.888 0.808 0.517 1.0
As As15 1 0.768 0.987 0.073 1.0
As As16 1 0.328 0.490 0.578 1.0
As As17 1 0.966 0.424 0.899 1.0
As As18 1 0.150 0.331 0.990 1.0
As As19 1 0.367 0.281 0.240 1.0
As As20 1 0.347 0.563 0.686 1.0
As As21 1 0.923 0.042 0.372 1.0
As As22 1 0.918 0.479 0.234 1.0
As As23 1 0.779 0.996 0.723 1.0
S S24 1 0.207 0.138 0.030 1.0
S S25 1 0.277 0.500 0.016 1.0
S S26 1 0.081 0.991 0.411 1.0
S S27 1 0.146 0.323 0.390 1.0
S S28 1 0.031 0.872 0.713 1.0
S S29 1 0.980 0.478 0.744 1.0
S S30 1 0.411 0.049 0.231 1.0
S S31 1 0.420 0.021 0.157 1.0
S S32 1 0.714 0.270 0.945 1.0
S S33 1 0.526 0.108 0.530 1.0
S S34 1 0.557 0.071 0.454 1.0
S S35 1 0.362 0.648 0.479 1.0
S S36 1 0.291 0.169 0.744 1.0
S S37 1 0.347 0.112 0.864 1.0
S S38 1 0.811 0.646 0.034 1.0
S S39 1 0.370 0.589 0.764 1.0
S S40 1 0.442 0.939 0.818 1.0
S S41 1 0.526 0.420 0.770 1.0
S S42 1 0.857 0.714 0.348 1.0
S S43 1 0.024 0.298 0.347 1.0
S S44 1 0.071 0.690 0.197 1.0
S S45 1 0.920 0.700 0.643 1.0
S S46 1 0.122 0.357 0.670 1.0
S S47 1 0.780 0.969 0.585 1.0
S S48 1 0.821 0.825 0.229 1.0
S S49 1 0.908 0.101 0.108 1.0
[/CIF]
| false |
RbZrCu3Se4 | 4.432794 | P-43m | 215 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.349
_cell_length_b 6.349
_cell_length_c 6.349
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZrCu3Se4
_chemical_formula_sum 'Rb1 Zr1 Cu3 Se4'
_cell_volume 255.918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.500 0.500 0.500 1.0
Zr Zr1 1 0.000 0.000 0.000 1.0
Cu Cu2 1 0.000 0.500 0.000 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Cu Cu4 1 0.500 0.000 0.000 1.0
Se Se5 1 0.227 0.227 0.227 1.0
Se Se6 1 0.773 0.773 0.227 1.0
Se Se7 1 0.227 0.773 0.773 1.0
Se Se8 1 0.773 0.227 0.773 1.0
[/CIF]
| false |
Mg(SbO2)2 | 5.144749 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.289
_cell_length_b 5.474
_cell_length_c 6.853
_cell_angle_alpha 66.772
_cell_angle_beta 76.114
_cell_angle_gamma 72.516
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(SbO2)2
_chemical_formula_sum 'Mg1 Sb2 O4'
_cell_volume 107.100
_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 1.000 0.500 0.500 1.0
O O1 1 0.174 0.457 0.195 1.0
O O2 1 0.826 0.543 0.805 1.0
O O3 1 0.627 0.213 0.534 1.0
O O4 1 0.373 0.787 0.466 1.0
Sb Sb5 1 0.215 0.808 0.762 1.0
Sb Sb6 1 0.785 0.192 0.238 1.0
[/CIF]
| false |
Na2Li3GaO4 | 3.013498 | Pnnm | 58 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.592
_cell_length_b 8.035
_cell_length_c 8.344
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Li3GaO4
_chemical_formula_sum 'Na8 Li12 Ga4 O16'
_cell_volume 441.980
_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 0.000 0.259 0.755 1.0
Na Na1 1 0.000 0.741 0.245 1.0
Na Na2 1 0.500 0.759 0.745 1.0
Na Na3 1 0.500 0.241 0.255 1.0
Na Na4 1 0.742 0.500 0.000 1.0
Na Na5 1 0.758 0.000 0.500 1.0
Na Na6 1 0.258 0.500 0.000 1.0
Na Na7 1 0.242 0.000 0.500 1.0
Li Li8 1 0.755 0.485 0.352 1.0
Li Li9 1 0.755 0.515 0.648 1.0
Li Li10 1 0.745 0.985 0.148 1.0
Li Li11 1 0.745 0.015 0.852 1.0
Li Li12 1 0.245 0.515 0.648 1.0
Li Li13 1 0.245 0.485 0.352 1.0
Li Li14 1 0.255 0.015 0.852 1.0
Li Li15 1 0.255 0.985 0.148 1.0
Li Li16 1 0.000 0.265 0.418 1.0
Li Li17 1 0.000 0.735 0.582 1.0
Li Li18 1 0.500 0.765 0.082 1.0
Li Li19 1 0.500 0.235 0.918 1.0
Ga Ga20 1 0.000 0.775 0.874 1.0
Ga Ga21 1 0.000 0.225 0.126 1.0
Ga Ga22 1 0.500 0.275 0.626 1.0
Ga Ga23 1 0.500 0.725 0.374 1.0
O O24 1 0.000 0.564 0.774 1.0
O O25 1 0.000 0.436 0.226 1.0
O O26 1 0.500 0.064 0.726 1.0
O O27 1 0.500 0.936 0.274 1.0
O O28 1 0.759 0.803 0.988 1.0
O O29 1 0.759 0.197 0.012 1.0
O O30 1 0.741 0.303 0.512 1.0
O O31 1 0.741 0.697 0.488 1.0
O O32 1 0.241 0.197 0.012 1.0
O O33 1 0.241 0.803 0.988 1.0
O O34 1 0.259 0.697 0.488 1.0
O O35 1 0.259 0.303 0.512 1.0
O O36 1 0.000 0.951 0.722 1.0
O O37 1 0.000 0.049 0.278 1.0
O O38 1 0.500 0.451 0.778 1.0
O O39 1 0.500 0.549 0.222 1.0
[/CIF]
| false |
Li2MnV3O8 | 3.806087 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.968
_cell_length_b 6.031
_cell_length_c 10.328
_cell_angle_alpha 106.599
_cell_angle_beta 90.001
_cell_angle_gamma 60.348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnV3O8
_chemical_formula_sum 'Li4 Mn2 V6 O16'
_cell_volume 305.085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.315 0.363 0.560 1.0
Li Li1 1 0.823 0.362 0.060 1.0
Li Li2 1 0.744 0.505 0.751 1.0
Li Li3 1 0.252 0.504 0.251 1.0
Mn Mn4 1 0.178 0.635 0.940 1.0
Mn Mn5 1 0.688 0.635 0.439 1.0
V V6 1 0.742 0.007 0.745 1.0
V V7 1 0.239 0.998 0.753 1.0
V V8 1 0.008 0.001 0.503 1.0
V V9 1 0.263 0.997 0.252 1.0
V V10 1 0.750 0.007 0.246 1.0
V V11 1 0.492 0.001 0.003 1.0
O O12 1 0.105 0.778 0.630 1.0
O O13 1 0.617 0.778 0.130 1.0
O O14 1 0.386 0.218 0.869 1.0
O O15 1 0.896 0.217 0.369 1.0
O O16 1 0.907 0.210 0.854 1.0
O O17 1 0.383 0.210 0.354 1.0
O O18 1 0.655 0.209 0.633 1.0
O O19 1 0.178 0.211 0.118 1.0
O O20 1 0.111 0.211 0.618 1.0
O O21 1 0.636 0.209 0.133 1.0
O O22 1 0.384 0.778 0.873 1.0
O O23 1 0.875 0.800 0.374 1.0
O O24 1 0.825 0.800 0.874 1.0
O O25 1 0.338 0.778 0.373 1.0
O O26 1 0.591 0.790 0.648 1.0
O O27 1 0.119 0.790 0.148 1.0
[/CIF]
| false |
PuP2H6CO8 | 3.954231 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.338
_cell_length_b 8.573
_cell_length_c 17.100
_cell_angle_alpha 90.000
_cell_angle_beta 103.999
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuP2H6CO8
_chemical_formula_sum 'Pu4 P8 H24 C4 O32'
_cell_volume 759.253
_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
Pu Pu0 1 0.212 0.647 0.864 1.0
Pu Pu1 1 0.212 0.853 0.364 1.0
Pu Pu2 1 0.788 0.353 0.136 1.0
Pu Pu3 1 0.788 0.147 0.636 1.0
P P4 1 0.382 0.321 0.756 1.0
P P5 1 0.382 0.179 0.256 1.0
P P6 1 0.618 0.679 0.244 1.0
P P7 1 0.618 0.821 0.744 1.0
P P8 1 0.755 0.393 0.921 1.0
P P9 1 0.755 0.107 0.421 1.0
P P10 1 0.245 0.607 0.079 1.0
P P11 1 0.245 0.893 0.579 1.0
H H12 1 0.413 0.213 0.887 1.0
H H13 1 0.413 0.287 0.387 1.0
H H14 1 0.587 0.787 0.113 1.0
H H15 1 0.587 0.713 0.613 1.0
H H16 1 0.674 0.153 0.846 1.0
H H17 1 0.674 0.347 0.346 1.0
H H18 1 0.326 0.847 0.154 1.0
H H19 1 0.326 0.653 0.654 1.0
H H20 1 0.312 0.069 0.062 1.0
H H21 1 0.312 0.431 0.562 1.0
H H22 1 0.688 0.931 0.938 1.0
H H23 1 0.688 0.569 0.438 1.0
H H24 1 0.215 0.219 0.017 1.0
H H25 1 0.215 0.281 0.517 1.0
H H26 1 0.785 0.781 0.983 1.0
H H27 1 0.785 0.719 0.483 1.0
H H28 1 0.191 0.998 0.934 1.0
H H29 1 0.191 0.502 0.434 1.0
H H30 1 0.809 0.002 0.066 1.0
H H31 1 0.809 0.498 0.566 1.0
H H32 1 0.058 0.994 0.839 1.0
H H33 1 0.058 0.506 0.339 1.0
H H34 1 0.942 0.006 0.161 1.0
H H35 1 0.942 0.494 0.661 1.0
C C36 1 0.556 0.253 0.854 1.0
C C37 1 0.556 0.247 0.354 1.0
C C38 1 0.444 0.747 0.146 1.0
C C39 1 0.444 0.753 0.646 1.0
O O40 1 0.438 0.819 0.802 1.0
O O41 1 0.438 0.681 0.302 1.0
O O42 1 0.562 0.181 0.198 1.0
O O43 1 0.562 0.319 0.698 1.0
O O44 1 0.586 0.541 0.923 1.0
O O45 1 0.586 0.959 0.423 1.0
O O46 1 0.414 0.459 0.077 1.0
O O47 1 0.414 0.041 0.577 1.0
O O48 1 0.990 0.435 0.887 1.0
O O49 1 0.990 0.065 0.387 1.0
O O50 1 0.010 0.565 0.113 1.0
O O51 1 0.010 0.935 0.613 1.0
O O52 1 0.279 0.488 0.764 1.0
O O53 1 0.279 0.012 0.264 1.0
O O54 1 0.721 0.512 0.236 1.0
O O55 1 0.721 0.988 0.736 1.0
O O56 1 0.848 0.707 0.773 1.0
O O57 1 0.848 0.793 0.273 1.0
O O58 1 0.152 0.293 0.227 1.0
O O59 1 0.152 0.207 0.727 1.0
O O60 1 0.084 0.934 0.890 1.0
O O61 1 0.084 0.566 0.390 1.0
O O62 1 0.916 0.066 0.110 1.0
O O63 1 0.916 0.434 0.610 1.0
O O64 1 0.160 0.685 0.996 1.0
O O65 1 0.160 0.815 0.496 1.0
O O66 1 0.840 0.315 0.004 1.0
O O67 1 0.840 0.185 0.504 1.0
O O68 1 0.332 0.131 0.016 1.0
O O69 1 0.332 0.369 0.516 1.0
O O70 1 0.668 0.869 0.984 1.0
O O71 1 0.668 0.631 0.484 1.0
[/CIF]
| true |
Bi2W2O9 | 8.766843 | Pbcn | 60 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.425
_cell_length_b 5.440
_cell_length_c 23.867
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2W2O9
_chemical_formula_sum 'Bi8 W8 O36'
_cell_volume 704.334
_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
Bi Bi0 1 0.271 0.642 0.696 1.0
Bi Bi1 1 0.229 0.358 0.196 1.0
Bi Bi2 1 0.729 0.142 0.696 1.0
Bi Bi3 1 0.771 0.858 0.196 1.0
Bi Bi4 1 0.771 0.642 0.804 1.0
Bi Bi5 1 0.729 0.358 0.304 1.0
Bi Bi6 1 0.229 0.142 0.804 1.0
Bi Bi7 1 0.271 0.858 0.304 1.0
W W8 1 0.746 0.328 0.077 1.0
W W9 1 0.754 0.672 0.577 1.0
W W10 1 0.254 0.828 0.077 1.0
W W11 1 0.246 0.172 0.577 1.0
W W12 1 0.254 0.672 0.923 1.0
W W13 1 0.246 0.328 0.423 1.0
W W14 1 0.746 0.172 0.923 1.0
W W15 1 0.754 0.828 0.423 1.0
O O16 1 0.181 0.728 0.848 1.0
O O17 1 0.319 0.272 0.348 1.0
O O18 1 0.819 0.228 0.848 1.0
O O19 1 0.681 0.772 0.348 1.0
O O20 1 0.467 0.504 0.089 1.0
O O21 1 0.033 0.496 0.589 1.0
O O22 1 0.533 0.004 0.089 1.0
O O23 1 0.967 0.996 0.589 1.0
O O24 1 0.533 0.496 0.911 1.0
O O25 1 0.967 0.504 0.411 1.0
O O26 1 0.467 0.996 0.911 1.0
O O27 1 0.033 0.004 0.411 1.0
O O28 1 0.819 0.272 0.152 1.0
O O29 1 0.681 0.728 0.652 1.0
O O30 1 0.181 0.772 0.152 1.0
O O31 1 0.319 0.228 0.652 1.0
O O32 1 0.009 0.083 0.251 1.0
O O33 1 0.491 0.917 0.751 1.0
O O34 1 0.991 0.583 0.251 1.0
O O35 1 0.509 0.417 0.751 1.0
O O36 1 0.509 0.083 0.249 1.0
O O37 1 0.991 0.917 0.749 1.0
O O38 1 0.491 0.583 0.249 1.0
O O39 1 0.009 0.417 0.749 1.0
O O40 1 0.188 0.250 0.500 1.0
O O41 1 0.312 0.750 0.000 1.0
O O42 1 0.959 0.573 0.066 1.0
O O43 1 0.688 0.250 0.000 1.0
O O44 1 0.541 0.073 0.434 1.0
O O45 1 0.959 0.927 0.934 1.0
O O46 1 0.459 0.573 0.434 1.0
O O47 1 0.041 0.427 0.934 1.0
O O48 1 0.459 0.927 0.566 1.0
O O49 1 0.041 0.073 0.066 1.0
O O50 1 0.541 0.427 0.566 1.0
O O51 1 0.812 0.750 0.500 1.0
[/CIF]
| false |
SiTc2Ni | 0.797281 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.469
_cell_length_b 9.469
_cell_length_c 9.469
_cell_angle_alpha 122.586
_cell_angle_beta 119.736
_cell_angle_gamma 88.019
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiTc2Ni
_chemical_formula_sum 'Si1 Tc2 Ni1'
_cell_volume 588.958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.000 0.000 0.000 1.0
Tc Tc1 1 0.000 0.248 0.248 1.0
Tc Tc2 1 0.000 0.752 0.752 1.0
Ni Ni3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Cs2WSO4 | 4.021613 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.451
_cell_length_b 6.451
_cell_length_c 13.048
_cell_angle_alpha 75.688
_cell_angle_beta 75.688
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WSO4
_chemical_formula_sum 'Cs4 W2 S2 O8'
_cell_volume 450.654
_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 0.355 0.355 0.935 1.0
Cs Cs1 1 0.645 0.645 0.065 1.0
Cs Cs2 1 0.226 0.226 0.321 1.0
Cs Cs3 1 0.774 0.774 0.679 1.0
W W4 1 0.061 0.061 0.818 1.0
W W5 1 0.939 0.939 0.182 1.0
S S6 1 0.122 0.122 0.635 1.0
S S7 1 0.878 0.878 0.365 1.0
O O8 1 0.349 0.893 0.866 1.0
O O9 1 0.893 0.893 0.866 1.0
O O10 1 0.893 0.349 0.866 1.0
O O11 1 0.651 0.107 0.134 1.0
O O12 1 0.107 0.107 0.134 1.0
O O13 1 0.107 0.651 0.134 1.0
O O14 1 0.448 0.448 0.655 1.0
O O15 1 0.552 0.552 0.345 1.0
[/CIF]
| false |
Ga2RuPt | 0.959649 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.370
_cell_length_b 10.370
_cell_length_c 10.370
_cell_angle_alpha 124.217
_cell_angle_beta 121.052
_cell_angle_gamma 85.517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2RuPt
_chemical_formula_sum 'Ga2 Ru1 Pt1'
_cell_volume 753.745
_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 0.000 0.254 0.254 1.0
Ga Ga1 1 0.000 0.746 0.746 1.0
Ru Ru2 1 0.000 0.000 0.000 1.0
Pt Pt3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
SmO | 9.020265 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.512
_cell_length_b 3.512
_cell_length_c 3.512
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmO
_chemical_formula_sum 'Sm1 O1'
_cell_volume 30.625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.000 0.000 0.000 1.0
O O1 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Mg30MnNbO32 | 3.660463 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.566
_cell_length_b 8.566
_cell_length_c 8.586
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30MnNbO32
_chemical_formula_sum 'Mg30 Mn1 Nb1 O32'
_cell_volume 630.097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.500 0.000 1.0
Mg Mg1 1 0.000 0.500 0.500 1.0
Mg Mg2 1 0.500 0.000 0.000 1.0
Mg Mg3 1 0.500 0.000 0.500 1.0
Mg Mg4 1 0.500 0.500 0.000 1.0
Mg Mg5 1 0.500 0.500 0.500 1.0
Mg Mg6 1 0.000 0.253 0.249 1.0
Mg Mg7 1 0.000 0.253 0.751 1.0
Mg Mg8 1 0.000 0.747 0.249 1.0
Mg Mg9 1 0.000 0.747 0.751 1.0
Mg Mg10 1 0.500 0.250 0.250 1.0
Mg Mg11 1 0.500 0.250 0.750 1.0
Mg Mg12 1 0.500 0.750 0.250 1.0
Mg Mg13 1 0.500 0.750 0.750 1.0
Mg Mg14 1 0.253 0.000 0.249 1.0
Mg Mg15 1 0.253 0.000 0.751 1.0
Mg Mg16 1 0.250 0.500 0.250 1.0
Mg Mg17 1 0.250 0.500 0.750 1.0
Mg Mg18 1 0.747 0.000 0.249 1.0
Mg Mg19 1 0.747 0.000 0.751 1.0
Mg Mg20 1 0.750 0.500 0.250 1.0
Mg Mg21 1 0.750 0.500 0.750 1.0
Mg Mg22 1 0.251 0.251 0.000 1.0
Mg Mg23 1 0.252 0.252 0.500 1.0
Mg Mg24 1 0.251 0.749 0.000 1.0
Mg Mg25 1 0.252 0.748 0.500 1.0
Mg Mg26 1 0.749 0.251 0.000 1.0
Mg Mg27 1 0.748 0.252 0.500 1.0
Mg Mg28 1 0.749 0.749 0.000 1.0
Mg Mg29 1 0.748 0.748 0.500 1.0
Mn Mn30 1 0.000 0.000 0.000 1.0
Nb Nb31 1 0.000 0.000 0.500 1.0
O O32 1 0.258 0.000 0.000 1.0
O O33 1 0.262 0.000 0.500 1.0
O O34 1 0.251 0.500 0.000 1.0
O O35 1 0.252 0.500 0.500 1.0
O O36 1 0.742 0.000 0.000 1.0
O O37 1 0.738 0.000 0.500 1.0
O O38 1 0.749 0.500 0.000 1.0
O O39 1 0.748 0.500 0.500 1.0
O O40 1 0.249 0.249 0.250 1.0
O O41 1 0.249 0.249 0.750 1.0
O O42 1 0.249 0.751 0.250 1.0
O O43 1 0.249 0.751 0.750 1.0
O O44 1 0.751 0.249 0.250 1.0
O O45 1 0.751 0.249 0.750 1.0
O O46 1 0.751 0.751 0.250 1.0
O O47 1 0.751 0.751 0.750 1.0
O O48 1 0.000 0.000 0.243 1.0
O O49 1 0.000 0.000 0.757 1.0
O O50 1 0.000 0.500 0.249 1.0
O O51 1 0.000 0.500 0.751 1.0
O O52 1 0.500 0.000 0.249 1.0
O O53 1 0.500 0.000 0.751 1.0
O O54 1 0.500 0.500 0.250 1.0
O O55 1 0.500 0.500 0.750 1.0
O O56 1 0.000 0.258 0.000 1.0
O O57 1 0.000 0.262 0.500 1.0
O O58 1 0.000 0.742 0.000 1.0
O O59 1 0.000 0.738 0.500 1.0
O O60 1 0.500 0.251 0.000 1.0
O O61 1 0.500 0.252 0.500 1.0
O O62 1 0.500 0.749 0.000 1.0
O O63 1 0.500 0.748 0.500 1.0
[/CIF]
| true |
CaMg6CO8 | 3.334421 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.652
_cell_length_b 4.331
_cell_length_c 4.331
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6CO8
_chemical_formula_sum 'Ca1 Mg6 C1 O8'
_cell_volume 162.305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.000 0.000 1.0
Mg Mg1 1 0.500 0.000 0.000 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Mg Mg3 1 0.252 0.000 0.500 1.0
Mg Mg4 1 0.748 0.000 0.500 1.0
Mg Mg5 1 0.252 0.500 0.000 1.0
Mg Mg6 1 0.748 0.500 0.000 1.0
C C7 1 0.000 0.500 0.500 1.0
O O8 1 0.264 0.000 0.000 1.0
O O9 1 0.736 0.000 0.000 1.0
O O10 1 0.250 0.500 0.500 1.0
O O11 1 0.750 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 |
Ca3LaMn4O12 | 4.944751 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.426
_cell_length_b 5.415
_cell_length_c 7.670
_cell_angle_alpha 89.973
_cell_angle_beta 89.669
_cell_angle_gamma 91.242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3LaMn4O12
_chemical_formula_sum 'Ca3 La1 Mn4 O12'
_cell_volume 225.295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.464 0.487 0.747 1.0
Ca Ca1 1 0.960 0.006 0.748 1.0
Ca Ca2 1 0.537 0.511 0.253 1.0
La La3 1 0.028 0.999 0.253 1.0
Mn Mn4 1 0.500 0.999 0.505 1.0
Mn Mn5 1 0.000 0.501 0.995 1.0
Mn Mn6 1 0.500 0.000 0.995 1.0
Mn Mn7 1 0.001 0.500 0.506 1.0
O O8 1 0.028 0.579 0.760 1.0
O O9 1 0.518 0.917 0.751 1.0
O O10 1 0.979 0.438 0.241 1.0
O O11 1 0.494 0.079 0.248 1.0
O O12 1 0.214 0.210 0.961 1.0
O O13 1 0.223 0.196 0.538 1.0
O O14 1 0.716 0.284 0.541 1.0
O O15 1 0.717 0.283 0.954 1.0
O O16 1 0.772 0.796 0.465 1.0
O O17 1 0.781 0.783 0.036 1.0
O O18 1 0.284 0.717 0.047 1.0
O O19 1 0.285 0.714 0.458 1.0
[/CIF]
| false |
Na3Zn | 1.915468 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.064
_cell_length_b 6.064
_cell_length_c 6.064
_cell_angle_alpha 133.175
_cell_angle_beta 133.175
_cell_angle_gamma 68.379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Zn
_chemical_formula_sum 'Na3 Zn1'
_cell_volume 116.494
_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 0.250 0.500 1.0
Na Na1 1 0.250 0.750 0.500 1.0
Na Na2 1 0.500 0.500 0.000 1.0
Zn Zn3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
MoO2 | 5.106622 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.247
_cell_length_b 3.247
_cell_length_c 5.072
_cell_angle_alpha 70.160
_cell_angle_beta 70.160
_cell_angle_gamma 57.521
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO2
_chemical_formula_sum 'Mo1 O2'
_cell_volume 41.602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.000 0.000 0.000 1.0
O O1 1 0.735 0.735 0.790 1.0
O O2 1 0.265 0.265 0.210 1.0
[/CIF]
| false |
MgTiMn3O8 | 3.931737 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.889
_cell_length_b 6.097
_cell_length_c 5.956
_cell_angle_alpha 58.996
_cell_angle_beta 62.025
_cell_angle_gamma 61.778
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiMn3O8
_chemical_formula_sum 'Mg1 Ti1 Mn3 O8'
_cell_volume 154.147
_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 0.002 0.996 0.998 1.0
Ti Ti1 1 0.627 0.596 0.141 1.0
Mn Mn2 1 0.623 0.121 0.635 1.0
Mn Mn3 1 0.128 0.625 0.625 1.0
Mn Mn4 1 0.620 0.624 0.621 1.0
O O5 1 0.826 0.403 0.406 1.0
O O6 1 0.421 0.365 0.375 1.0
O O7 1 0.400 0.818 0.380 1.0
O O8 1 0.385 0.411 0.830 1.0
O O9 1 0.870 0.846 0.410 1.0
O O10 1 0.864 0.408 0.871 1.0
O O11 1 0.413 0.846 0.858 1.0
O O12 1 0.841 0.870 0.880 1.0
[/CIF]
| false |
NaSb(PS3)2 | 2.701795 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.703
_cell_length_b 6.643
_cell_length_c 9.604
_cell_angle_alpha 86.612
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSb(PS3)2
_chemical_formula_sum 'Na2 Sb2 P4 S12'
_cell_volume 490.563
_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 0.535 0.303 0.507 1.0
Na Na1 1 0.035 0.697 0.493 1.0
Sb Sb2 1 0.252 0.188 0.984 1.0
Sb Sb3 1 0.752 0.812 0.016 1.0
P P4 1 0.835 0.310 0.819 1.0
P P5 1 0.051 0.194 0.686 1.0
P P6 1 0.551 0.806 0.314 1.0
P P7 1 0.335 0.690 0.181 1.0
S S8 1 0.950 0.342 0.013 1.0
S S9 1 0.128 0.945 0.812 1.0
S S10 1 0.952 0.135 0.504 1.0
S S11 1 0.452 0.865 0.496 1.0
S S12 1 0.237 0.408 0.700 1.0
S S13 1 0.628 0.055 0.188 1.0
S S14 1 0.644 0.091 0.827 1.0
S S15 1 0.742 0.568 0.731 1.0
S S16 1 0.144 0.909 0.173 1.0
S S17 1 0.242 0.432 0.269 1.0
S S18 1 0.450 0.658 0.987 1.0
S S19 1 0.737 0.592 0.300 1.0
[/CIF]
| false |
La2CeTe4 | 6.744201 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.405
_cell_length_b 8.407
_cell_length_c 8.405
_cell_angle_alpha 109.475
_cell_angle_beta 109.487
_cell_angle_gamma 109.467
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CeTe4
_chemical_formula_sum 'La4 Ce2 Te8'
_cell_volume 457.140
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.002 0.876 0.627 1.0
La La1 1 0.249 0.375 0.373 1.0
La La2 1 0.125 0.752 0.126 1.0
La La3 1 0.625 0.999 0.873 1.0
Ce Ce4 1 0.498 0.499 0.000 1.0
Ce Ce5 1 0.748 0.248 0.500 1.0
Te Te6 1 0.025 0.276 0.900 1.0
Te Te7 1 0.376 0.125 0.100 1.0
Te Te8 1 0.226 0.624 0.750 1.0
Te Te9 1 0.874 0.475 0.250 1.0
Te Te10 1 0.375 0.126 0.601 1.0
Te Te11 1 0.525 0.775 0.399 1.0
Te Te12 1 0.725 0.624 0.749 1.0
Te Te13 1 0.875 0.976 0.251 1.0
[/CIF]
| false |
MgTi2Si2(Ag2O5)2 | 4.104909 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.388
_cell_length_b 6.492
_cell_length_c 6.492
_cell_angle_alpha 89.589
_cell_angle_beta 87.011
_cell_angle_gamma 92.989
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2Si2(Ag2O5)2
_chemical_formula_sum 'Mg1 Ti2 Si2 Ag4 O10'
_cell_volume 310.545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.745 0.781 0.719 1.0
Ti Ti1 1 0.959 0.502 0.998 1.0
Ti Ti2 1 0.086 0.015 0.485 1.0
Si Si3 1 0.016 0.505 0.492 1.0
Si Si4 1 0.016 0.008 0.995 1.0
Ag Ag5 1 0.685 0.192 0.308 1.0
Ag Ag6 1 0.369 0.730 0.770 1.0
Ag Ag7 1 0.449 0.838 0.352 1.0
Ag Ag8 1 0.449 0.148 0.662 1.0
O O9 1 0.886 0.500 0.292 1.0
O O10 1 0.873 0.518 0.699 1.0
O O11 1 0.151 0.012 0.785 1.0
O O12 1 0.141 0.003 0.195 1.0
O O13 1 0.151 0.715 0.488 1.0
O O14 1 0.141 0.305 0.497 1.0
O O15 1 0.886 0.208 1.000 1.0
O O16 1 0.873 0.801 0.982 1.0
O O17 1 0.190 0.526 0.974 1.0
O O18 1 0.850 0.982 0.518 1.0
[/CIF]
| false |
Ba20Y10Cu(Ru3O20)3 | 6.110945 | P2/m | 10 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.970
_cell_length_b 11.972
_cell_length_c 59.810
_cell_angle_alpha 60.011
_cell_angle_beta 60.063
_cell_angle_gamma 60.090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba20Y10Cu(Ru3O20)3
_chemical_formula_sum 'Ba40 Y20 Cu2 Ru18 O120'
_cell_volume 3026.408
_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 0.252 0.125 0.024 1.0
Ba Ba1 1 0.250 0.125 0.125 1.0
Ba Ba2 1 0.256 0.629 0.023 1.0
Ba Ba3 1 0.250 0.125 0.225 1.0
Ba Ba4 1 0.250 0.625 0.125 1.0
Ba Ba5 1 0.750 0.376 0.075 1.0
Ba Ba6 1 0.750 0.375 0.175 1.0
Ba Ba7 1 0.250 0.125 0.325 1.0
Ba Ba8 1 0.250 0.625 0.225 1.0
Ba Ba9 1 0.752 0.874 0.075 1.0
Ba Ba10 1 0.250 0.125 0.425 1.0
Ba Ba11 1 0.250 0.625 0.325 1.0
Ba Ba12 1 0.750 0.375 0.275 1.0
Ba Ba13 1 0.750 0.875 0.175 1.0
Ba Ba14 1 0.750 0.375 0.375 1.0
Ba Ba15 1 0.250 0.125 0.525 1.0
Ba Ba16 1 0.250 0.625 0.425 1.0
Ba Ba17 1 0.750 0.875 0.275 1.0
Ba Ba18 1 0.249 0.124 0.625 1.0
Ba Ba19 1 0.750 0.875 0.375 1.0
Ba Ba20 1 0.750 0.375 0.475 1.0
Ba Ba21 1 0.250 0.625 0.525 1.0
Ba Ba22 1 0.248 0.625 0.625 1.0
Ba Ba23 1 0.750 0.875 0.475 1.0
Ba Ba24 1 0.750 0.375 0.575 1.0
Ba Ba25 1 0.254 0.116 0.726 1.0
Ba Ba26 1 0.249 0.125 0.825 1.0
Ba Ba27 1 0.748 0.374 0.676 1.0
Ba Ba28 1 0.750 0.875 0.575 1.0
Ba Ba29 1 0.239 0.629 0.726 1.0
Ba Ba30 1 0.256 0.117 0.925 1.0
Ba Ba31 1 0.744 0.871 0.677 1.0
Ba Ba32 1 0.255 0.628 0.823 1.0
Ba Ba33 1 0.744 0.383 0.775 1.0
Ba Ba34 1 0.241 0.630 0.926 1.0
Ba Ba35 1 0.751 0.375 0.875 1.0
Ba Ba36 1 0.760 0.870 0.774 1.0
Ba Ba37 1 0.746 0.384 0.974 1.0
Ba Ba38 1 0.745 0.873 0.877 1.0
Ba Ba39 1 0.761 0.871 0.974 1.0
Y Y40 1 0.005 0.999 0.999 1.0
Y Y41 1 0.001 0.001 0.100 1.0
Y Y42 1 0.001 0.505 0.999 1.0
Y Y43 1 0.000 0.000 0.200 1.0
Y Y44 1 0.002 0.500 0.100 1.0
Y Y45 1 0.000 0.000 0.300 1.0
Y Y46 1 0.000 0.500 0.200 1.0
Y Y47 1 0.000 1.000 0.400 1.0
Y Y48 1 0.000 0.500 0.300 1.0
Y Y49 1 0.000 0.500 0.400 1.0
Y Y50 1 1.000 1.000 0.500 1.0
Y Y51 1 0.998 1.000 0.600 1.0
Y Y52 1 1.000 0.500 0.500 1.0
Y Y53 1 0.004 0.998 0.800 1.0
Y Y54 1 0.994 0.501 0.701 1.0
Y Y55 1 0.999 0.995 0.701 1.0
Y Y56 1 0.999 0.499 0.600 1.0
Y Y57 1 0.000 0.996 0.901 1.0
Y Y58 1 1.000 0.504 0.799 1.0
Y Y59 1 0.996 0.502 0.900 1.0
Cu Cu60 1 0.500 0.750 0.750 1.0
Cu Cu61 1 0.500 0.750 0.950 1.0
Ru Ru62 1 0.501 0.251 0.050 1.0
Ru Ru63 1 0.500 0.750 0.050 1.0
Ru Ru64 1 0.500 0.250 0.150 1.0
Ru Ru65 1 0.500 0.250 0.250 1.0
Ru Ru66 1 0.500 0.750 0.150 1.0
Ru Ru67 1 0.500 0.250 0.350 1.0
Ru Ru68 1 0.500 0.750 0.250 1.0
Ru Ru69 1 0.500 0.250 0.450 1.0
Ru Ru70 1 0.500 0.750 0.350 1.0
Ru Ru71 1 0.500 0.750 0.450 1.0
Ru Ru72 1 0.500 0.250 0.550 1.0
Ru Ru73 1 0.500 0.750 0.550 1.0
Ru Ru74 1 0.499 0.249 0.650 1.0
Ru Ru75 1 0.500 0.250 0.750 1.0
Ru Ru76 1 0.500 0.750 0.650 1.0
Ru Ru77 1 0.500 0.250 0.850 1.0
Ru Ru78 1 0.500 0.250 0.950 1.0
Ru Ru79 1 0.500 0.750 0.850 1.0
O O80 1 0.265 0.132 0.074 1.0
O O81 1 0.263 0.366 0.027 1.0
O O82 1 0.734 0.132 0.027 1.0
O O83 1 0.266 0.366 0.074 1.0
O O84 1 0.734 0.132 0.074 1.0
O O85 1 0.736 0.366 0.027 1.0
O O86 1 0.265 0.633 0.074 1.0
O O87 1 0.263 0.868 0.027 1.0
O O88 1 0.265 0.133 0.174 1.0
O O89 1 0.265 0.367 0.127 1.0
O O90 1 0.733 0.632 0.027 1.0
O O91 1 0.735 0.132 0.127 1.0
O O92 1 0.264 0.867 0.074 1.0
O O93 1 0.265 0.367 0.174 1.0
O O94 1 0.735 0.133 0.174 1.0
O O95 1 0.735 0.367 0.127 1.0
O O96 1 0.733 0.633 0.074 1.0
O O97 1 0.732 0.868 0.027 1.0
O O98 1 0.265 0.867 0.127 1.0
O O99 1 0.265 0.367 0.227 1.0
O O100 1 0.265 0.633 0.174 1.0
O O101 1 0.265 0.133 0.274 1.0
O O102 1 0.735 0.133 0.227 1.0
O O103 1 0.735 0.632 0.127 1.0
O O104 1 0.265 0.867 0.174 1.0
O O105 1 0.265 0.367 0.274 1.0
O O106 1 0.735 0.867 0.127 1.0
O O107 1 0.735 0.133 0.274 1.0
O O108 1 0.735 0.367 0.227 1.0
O O109 1 0.735 0.633 0.174 1.0
O O110 1 0.265 0.133 0.373 1.0
O O111 1 0.265 0.367 0.327 1.0
O O112 1 0.265 0.633 0.274 1.0
O O113 1 0.265 0.867 0.227 1.0
O O114 1 0.735 0.133 0.327 1.0
O O115 1 0.735 0.633 0.227 1.0
O O116 1 0.265 0.367 0.373 1.0
O O117 1 0.265 0.867 0.274 1.0
O O118 1 0.735 0.133 0.373 1.0
O O119 1 0.735 0.867 0.227 1.0
O O120 1 0.735 0.367 0.327 1.0
O O121 1 0.735 0.633 0.274 1.0
O O122 1 0.265 0.133 0.473 1.0
O O123 1 0.265 0.633 0.373 1.0
O O124 1 0.265 0.867 0.327 1.0
O O125 1 0.265 0.367 0.426 1.0
O O126 1 0.735 0.133 0.426 1.0
O O127 1 0.265 0.368 0.473 1.0
O O128 1 0.735 0.633 0.327 1.0
O O129 1 0.265 0.867 0.373 1.0
O O130 1 0.735 0.133 0.473 1.0
O O131 1 0.735 0.867 0.327 1.0
O O132 1 0.735 0.367 0.426 1.0
O O133 1 0.735 0.633 0.373 1.0
O O134 1 0.265 0.133 0.573 1.0
O O135 1 0.265 0.367 0.526 1.0
O O136 1 0.265 0.633 0.473 1.0
O O137 1 0.265 0.867 0.426 1.0
O O138 1 0.265 0.368 0.573 1.0
O O139 1 0.735 0.633 0.426 1.0
O O140 1 0.265 0.867 0.473 1.0
O O141 1 0.735 0.133 0.526 1.0
O O142 1 0.735 0.133 0.573 1.0
O O143 1 0.735 0.367 0.526 1.0
O O144 1 0.735 0.633 0.473 1.0
O O145 1 0.735 0.867 0.426 1.0
O O146 1 0.264 0.134 0.673 1.0
O O147 1 0.266 0.368 0.626 1.0
O O148 1 0.265 0.633 0.573 1.0
O O149 1 0.265 0.867 0.526 1.0
O O150 1 0.734 0.134 0.626 1.0
O O151 1 0.265 0.868 0.573 1.0
O O152 1 0.266 0.368 0.673 1.0
O O153 1 0.735 0.633 0.526 1.0
O O154 1 0.737 0.134 0.673 1.0
O O155 1 0.736 0.633 0.573 1.0
O O156 1 0.735 0.867 0.526 1.0
O O157 1 0.735 0.368 0.626 1.0
O O158 1 0.268 0.632 0.673 1.0
O O159 1 0.267 0.868 0.626 1.0
O O160 1 0.265 0.134 0.773 1.0
O O161 1 0.268 0.366 0.726 1.0
O O162 1 0.267 0.868 0.673 1.0
O O163 1 0.736 0.633 0.626 1.0
O O164 1 0.266 0.366 0.774 1.0
O O165 1 0.734 0.134 0.726 1.0
O O166 1 0.737 0.632 0.673 1.0
O O167 1 0.735 0.868 0.626 1.0
O O168 1 0.733 0.134 0.773 1.0
O O169 1 0.735 0.366 0.726 1.0
O O170 1 0.264 0.133 0.873 1.0
O O171 1 0.264 0.631 0.774 1.0
O O172 1 0.264 0.367 0.827 1.0
O O173 1 0.265 0.869 0.726 1.0
O O174 1 0.266 0.367 0.873 1.0
O O175 1 0.734 0.133 0.827 1.0
O O176 1 0.739 0.631 0.726 1.0
O O177 1 0.261 0.870 0.774 1.0
O O178 1 0.736 0.133 0.873 1.0
O O179 1 0.736 0.367 0.827 1.0
O O180 1 0.736 0.631 0.774 1.0
O O181 1 0.736 0.869 0.726 1.0
O O182 1 0.265 0.134 0.974 1.0
O O183 1 0.268 0.633 0.873 1.0
O O184 1 0.267 0.366 0.927 1.0
O O185 1 0.265 0.867 0.827 1.0
O O186 1 0.266 0.366 0.974 1.0
O O187 1 0.734 0.632 0.827 1.0
O O188 1 0.266 0.868 0.873 1.0
O O189 1 0.733 0.134 0.926 1.0
O O190 1 0.731 0.134 0.974 1.0
O O191 1 0.735 0.366 0.927 1.0
O O192 1 0.735 0.633 0.873 1.0
O O193 1 0.732 0.867 0.827 1.0
O O194 1 0.265 0.631 0.974 1.0
O O195 1 0.265 0.869 0.926 1.0
O O196 1 0.261 0.869 0.974 1.0
O O197 1 0.739 0.630 0.926 1.0
O O198 1 0.734 0.631 0.974 1.0
O O199 1 0.735 0.869 0.926 1.0
[/CIF]
| true |
Cs2WBr6 | 4.830939 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.672
_cell_length_b 7.672
_cell_length_c 7.672
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2WBr6
_chemical_formula_sum 'Cs2 W1 Br6'
_cell_volume 319.351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.750 0.750 0.750 1.0
Cs Cs1 1 0.250 0.250 0.250 1.0
W W2 1 0.000 0.000 0.000 1.0
Br Br3 1 0.235 0.235 0.765 1.0
Br Br4 1 0.235 0.765 0.765 1.0
Br Br5 1 0.765 0.235 0.235 1.0
Br Br6 1 0.235 0.765 0.235 1.0
Br Br7 1 0.765 0.235 0.765 1.0
Br Br8 1 0.765 0.765 0.235 1.0
[/CIF]
| false |
SiH14C4S2(N4F3)2 | 1.533767 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.280
_cell_length_b 8.201
_cell_length_c 8.042
_cell_angle_alpha 87.079
_cell_angle_beta 86.675
_cell_angle_gamma 59.270
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiH14C4S2(N4F3)2
_chemical_formula_sum 'Si1 H14 C4 S2 N8 F6'
_cell_volume 411.856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.500 0.500 0.000 1.0
H H1 1 0.874 0.361 0.227 1.0
H H2 1 0.126 0.639 0.773 1.0
H H3 1 0.224 0.574 0.359 1.0
H H4 1 0.776 0.426 0.641 1.0
H H5 1 0.659 0.038 0.625 1.0
H H6 1 0.341 0.962 0.375 1.0
H H7 1 0.220 0.028 0.948 1.0
H H8 1 0.780 0.972 0.052 1.0
H H9 1 0.308 0.504 0.565 1.0
H H10 1 0.692 0.496 0.435 1.0
H H11 1 0.420 0.852 0.175 1.0
H H12 1 0.580 0.148 0.825 1.0
H H13 1 0.985 0.248 0.974 1.0
H H14 1 0.015 0.752 0.026 1.0
C C15 1 0.158 0.117 0.185 1.0
C C16 1 0.842 0.883 0.815 1.0
C C17 1 0.006 0.736 0.541 1.0
C C18 1 0.994 0.264 0.459 1.0
S S19 1 0.183 0.113 0.589 1.0
S S20 1 0.817 0.887 0.411 1.0
N N21 1 0.671 0.033 0.753 1.0
N N22 1 0.329 0.967 0.247 1.0
N N23 1 0.193 0.590 0.484 1.0
N N24 1 0.807 0.410 0.516 1.0
N N25 1 0.010 0.259 0.286 1.0
N N26 1 0.990 0.741 0.714 1.0
N N27 1 0.124 0.139 0.023 1.0
N N28 1 0.876 0.861 0.977 1.0
F F29 1 0.265 0.563 0.113 1.0
F F30 1 0.735 0.437 0.887 1.0
F F31 1 0.594 0.267 0.050 1.0
F F32 1 0.406 0.733 0.950 1.0
F F33 1 0.610 0.524 0.177 1.0
F F34 1 0.390 0.476 0.823 1.0
[/CIF]
| false |
CeCdNi4 | 9.399935 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.956
_cell_length_b 4.956
_cell_length_c 4.956
_cell_angle_alpha 60.002
_cell_angle_beta 60.002
_cell_angle_gamma 60.002
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCdNi4
_chemical_formula_sum 'Ce1 Cd1 Ni4'
_cell_volume 86.084
_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
Ce Ce0 1 0.250 0.250 0.250 1.0
Cd Cd1 1 1.000 0.000 0.000 1.0
Ni Ni2 1 0.122 0.626 0.626 1.0
Ni Ni3 1 0.626 0.626 0.626 1.0
Ni Ni4 1 0.626 0.626 0.122 1.0
Ni Ni5 1 0.626 0.122 0.626 1.0
[/CIF]
| false |
TlHg6S4Br5 | 6.690047 | I4/m | 87 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.246
_cell_length_b 11.246
_cell_length_c 11.246
_cell_angle_alpha 99.374
_cell_angle_beta 99.374
_cell_angle_gamma 132.396
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlHg6S4Br5
_chemical_formula_sum 'Tl2 Hg12 S8 Br10'
_cell_volume 960.923
_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
Tl Tl0 1 0.750 0.250 0.500 1.0
Tl Tl1 1 0.250 0.750 0.500 1.0
Hg Hg2 1 0.300 0.439 0.214 1.0
Hg Hg3 1 0.225 0.086 0.786 1.0
Hg Hg4 1 0.086 0.300 0.861 1.0
Hg Hg5 1 0.439 0.225 0.139 1.0
Hg Hg6 1 0.700 0.561 0.786 1.0
Hg Hg7 1 0.775 0.914 0.214 1.0
Hg Hg8 1 0.914 0.700 0.139 1.0
Hg Hg9 1 0.561 0.775 0.861 1.0
Hg Hg10 1 0.231 0.141 0.372 1.0
Hg Hg11 1 0.769 0.859 0.628 1.0
Hg Hg12 1 0.859 0.231 0.089 1.0
Hg Hg13 1 0.141 0.769 0.911 1.0
S S14 1 0.464 0.394 0.328 1.0
S S15 1 0.066 0.136 0.672 1.0
S S16 1 0.136 0.464 0.070 1.0
S S17 1 0.394 0.066 0.930 1.0
S S18 1 0.536 0.606 0.672 1.0
S S19 1 0.934 0.864 0.328 1.0
S S20 1 0.864 0.536 0.930 1.0
S S21 1 0.606 0.934 0.070 1.0
Br Br22 1 0.500 0.500 0.000 1.0
Br Br23 1 0.000 0.000 0.000 1.0
Br Br24 1 0.428 0.173 0.601 1.0
Br Br25 1 0.572 0.827 0.399 1.0
Br Br26 1 0.827 0.428 0.256 1.0
Br Br27 1 0.173 0.572 0.744 1.0
Br Br28 1 0.069 0.313 0.383 1.0
Br Br29 1 0.931 0.687 0.617 1.0
Br Br30 1 0.687 0.069 0.756 1.0
Br Br31 1 0.313 0.931 0.244 1.0
[/CIF]
| false |
Hf6Si7Ni16 | 10.131493 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.997
_cell_length_b 7.997
_cell_length_c 7.997
_cell_angle_alpha 60.001
_cell_angle_beta 60.001
_cell_angle_gamma 60.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Si7Ni16
_chemical_formula_sum 'Hf6 Si7 Ni16'
_cell_volume 361.664
_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
Hf Hf0 1 0.794 0.206 0.794 1.0
Hf Hf1 1 0.794 0.794 0.206 1.0
Hf Hf2 1 0.206 0.794 0.794 1.0
Hf Hf3 1 0.206 0.206 0.794 1.0
Hf Hf4 1 0.794 0.206 0.206 1.0
Hf Hf5 1 0.206 0.794 0.206 1.0
Si Si6 1 0.000 0.500 0.000 1.0
Si Si7 1 0.500 0.500 0.500 1.0
Si Si8 1 0.500 0.500 0.000 1.0
Si Si9 1 0.500 0.000 0.500 1.0
Si Si10 1 1.000 0.500 0.500 1.0
Si Si11 1 1.000 0.000 0.500 1.0
Si Si12 1 0.500 0.000 0.000 1.0
Ni Ni13 1 0.168 0.168 0.168 1.0
Ni Ni14 1 0.618 0.618 0.145 1.0
Ni Ni15 1 0.382 0.382 0.382 1.0
Ni Ni16 1 0.168 0.495 0.168 1.0
Ni Ni17 1 0.168 0.168 0.495 1.0
Ni Ni18 1 0.145 0.618 0.618 1.0
Ni Ni19 1 0.618 0.145 0.618 1.0
Ni Ni20 1 0.832 0.832 0.832 1.0
Ni Ni21 1 0.855 0.382 0.382 1.0
Ni Ni22 1 0.382 0.382 0.855 1.0
Ni Ni23 1 0.382 0.855 0.382 1.0
Ni Ni24 1 0.505 0.832 0.832 1.0
Ni Ni25 1 0.618 0.618 0.618 1.0
Ni Ni26 1 0.832 0.832 0.505 1.0
Ni Ni27 1 0.495 0.168 0.168 1.0
Ni Ni28 1 0.832 0.505 0.832 1.0
[/CIF]
| false |
SiO2 | 1.966994 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.408
_cell_length_b 11.408
_cell_length_c 9.716
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 105.676
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si24 O48'
_cell_volume 1217.358
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.484 0.657 0.372 1.0
Si Si1 1 0.343 0.516 0.628 1.0
Si Si2 1 0.157 0.984 0.128 1.0
Si Si3 1 0.016 0.843 0.872 1.0
Si Si4 1 0.516 0.343 0.628 1.0
Si Si5 1 0.657 0.484 0.372 1.0
Si Si6 1 0.843 0.016 0.872 1.0
Si Si7 1 0.984 0.157 0.128 1.0
Si Si8 1 0.356 0.713 0.842 1.0
Si Si9 1 0.287 0.644 0.158 1.0
Si Si10 1 0.213 0.856 0.658 1.0
Si Si11 1 0.144 0.787 0.342 1.0
Si Si12 1 0.644 0.287 0.158 1.0
Si Si13 1 0.713 0.356 0.842 1.0
Si Si14 1 0.787 0.144 0.342 1.0
Si Si15 1 0.856 0.213 0.658 1.0
Si Si16 1 0.441 0.047 0.130 1.0
Si Si17 1 0.953 0.559 0.870 1.0
Si Si18 1 0.547 0.941 0.370 1.0
Si Si19 1 0.059 0.453 0.630 1.0
Si Si20 1 0.559 0.953 0.870 1.0
Si Si21 1 0.047 0.441 0.130 1.0
Si Si22 1 0.453 0.059 0.630 1.0
Si Si23 1 0.941 0.547 0.370 1.0
O O24 1 0.411 0.630 0.227 1.0
O O25 1 0.370 0.589 0.773 1.0
O O26 1 0.130 0.911 0.273 1.0
O O27 1 0.089 0.870 0.727 1.0
O O28 1 0.589 0.370 0.773 1.0
O O29 1 0.630 0.411 0.227 1.0
O O30 1 0.870 0.089 0.727 1.0
O O31 1 0.911 0.130 0.273 1.0
O O32 1 0.395 0.605 0.500 1.0
O O33 1 0.105 0.895 0.000 1.0
O O34 1 0.605 0.395 0.500 1.0
O O35 1 0.895 0.105 0.000 1.0
O O36 1 0.594 0.594 0.367 1.0
O O37 1 0.406 0.406 0.633 1.0
O O38 1 0.094 0.094 0.133 1.0
O O39 1 0.906 0.906 0.867 1.0
O O40 1 0.540 0.801 0.394 1.0
O O41 1 0.199 0.460 0.606 1.0
O O42 1 0.301 0.040 0.106 1.0
O O43 1 0.960 0.699 0.894 1.0
O O44 1 0.460 0.199 0.606 1.0
O O45 1 0.801 0.540 0.394 1.0
O O46 1 0.699 0.960 0.894 1.0
O O47 1 0.040 0.301 0.106 1.0
O O48 1 0.487 0.814 0.837 1.0
O O49 1 0.186 0.513 0.163 1.0
O O50 1 0.314 0.987 0.663 1.0
O O51 1 0.013 0.686 0.337 1.0
O O52 1 0.513 0.186 0.163 1.0
O O53 1 0.814 0.487 0.837 1.0
O O54 1 0.686 0.013 0.337 1.0
O O55 1 0.987 0.314 0.663 1.0
O O56 1 0.261 0.761 0.750 1.0
O O57 1 0.239 0.739 0.250 1.0
O O58 1 0.739 0.239 0.250 1.0
O O59 1 0.761 0.261 0.750 1.0
O O60 1 0.310 0.690 0.000 1.0
O O61 1 0.190 0.810 0.500 1.0
O O62 1 0.690 0.310 0.000 1.0
O O63 1 0.810 0.190 0.500 1.0
O O64 1 0.500 0.000 0.000 1.0
O O65 1 0.000 0.500 0.000 1.0
O O66 1 0.500 0.000 0.500 1.0
O O67 1 0.000 0.500 0.500 1.0
O O68 1 0.454 0.954 0.250 1.0
O O69 1 0.046 0.546 0.750 1.0
O O70 1 0.546 0.046 0.750 1.0
O O71 1 0.954 0.454 0.250 1.0
[/CIF]
| true |
LiMn2F5 | 3.428638 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.951
_cell_length_b 6.505
_cell_length_c 9.130
_cell_angle_alpha 83.705
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F5
_chemical_formula_sum 'Li4 Mn8 F20'
_cell_volume 410.329
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.111 0.983 0.197 1.0
Li Li1 1 0.389 0.483 0.197 1.0
Li Li2 1 0.611 0.517 0.803 1.0
Li Li3 1 0.889 0.017 0.803 1.0
Mn Mn4 1 0.640 0.975 0.145 1.0
Mn Mn5 1 0.860 0.475 0.145 1.0
Mn Mn6 1 0.631 0.247 0.474 1.0
Mn Mn7 1 0.131 0.253 0.526 1.0
Mn Mn8 1 0.869 0.747 0.474 1.0
Mn Mn9 1 0.369 0.753 0.526 1.0
Mn Mn10 1 0.140 0.525 0.855 1.0
Mn Mn11 1 0.360 0.025 0.855 1.0
F F12 1 0.339 0.989 0.091 1.0
F F13 1 0.900 0.152 0.136 1.0
F F14 1 0.161 0.489 0.091 1.0
F F15 1 0.600 0.652 0.136 1.0
F F16 1 0.568 0.260 0.249 1.0
F F17 1 0.932 0.760 0.249 1.0
F F18 1 0.335 0.476 0.414 1.0
F F19 1 0.905 0.380 0.392 1.0
F F20 1 0.165 0.976 0.414 1.0
F F21 1 0.595 0.880 0.392 1.0
F F22 1 0.405 0.120 0.608 1.0
F F23 1 0.835 0.024 0.586 1.0
F F24 1 0.095 0.620 0.608 1.0
F F25 1 0.665 0.524 0.586 1.0
F F26 1 0.068 0.240 0.751 1.0
F F27 1 0.432 0.740 0.751 1.0
F F28 1 0.400 0.348 0.864 1.0
F F29 1 0.839 0.511 0.909 1.0
F F30 1 0.100 0.848 0.864 1.0
F F31 1 0.661 0.011 0.909 1.0
[/CIF]
| false |
Tb2S3O20 | 3.012293 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.485
_cell_length_b 7.485
_cell_length_c 18.355
_cell_angle_alpha 82.268
_cell_angle_beta 82.268
_cell_angle_gamma 52.752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2S3O20
_chemical_formula_sum 'Tb4 S6 O40'
_cell_volume 809.278
_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
Tb Tb0 1 0.812 0.848 0.893 1.0
Tb Tb1 1 0.188 0.152 0.107 1.0
Tb Tb2 1 0.152 0.188 0.607 1.0
Tb Tb3 1 0.848 0.812 0.393 1.0
S S4 1 0.757 0.813 0.590 1.0
S S5 1 0.243 0.187 0.410 1.0
S S6 1 0.187 0.243 0.910 1.0
S S7 1 0.813 0.757 0.090 1.0
S S8 1 0.710 0.290 0.750 1.0
S S9 1 0.290 0.710 0.250 1.0
O O10 1 0.349 0.273 0.683 1.0
O O11 1 0.651 0.727 0.317 1.0
O O12 1 0.727 0.651 0.817 1.0
O O13 1 0.273 0.349 0.183 1.0
O O14 1 0.304 0.392 0.572 1.0
O O15 1 0.696 0.608 0.428 1.0
O O16 1 0.608 0.696 0.928 1.0
O O17 1 0.392 0.304 0.072 1.0
O O18 1 0.524 0.884 0.612 1.0
O O19 1 0.476 0.116 0.388 1.0
O O20 1 0.116 0.476 0.888 1.0
O O21 1 0.884 0.524 0.112 1.0
O O22 1 0.768 0.905 0.514 1.0
O O23 1 0.232 0.095 0.486 1.0
O O24 1 0.095 0.232 0.986 1.0
O O25 1 0.905 0.768 0.014 1.0
O O26 1 0.539 0.389 0.694 1.0
O O27 1 0.461 0.611 0.306 1.0
O O28 1 0.611 0.461 0.806 1.0
O O29 1 0.389 0.539 0.194 1.0
O O30 1 0.814 0.892 0.646 1.0
O O31 1 0.186 0.108 0.354 1.0
O O32 1 0.108 0.186 0.854 1.0
O O33 1 0.892 0.814 0.146 1.0
O O34 1 0.438 0.092 0.909 1.0
O O35 1 0.562 0.908 0.091 1.0
O O36 1 0.908 0.562 0.591 1.0
O O37 1 0.092 0.438 0.409 1.0
O O38 1 0.110 0.878 0.626 1.0
O O39 1 0.890 0.122 0.374 1.0
O O40 1 0.122 0.890 0.874 1.0
O O41 1 0.878 0.110 0.126 1.0
O O42 1 0.802 0.136 0.933 1.0
O O43 1 0.198 0.864 0.067 1.0
O O44 1 0.864 0.198 0.567 1.0
O O45 1 0.136 0.802 0.433 1.0
O O46 1 0.756 0.078 0.787 1.0
O O47 1 0.244 0.922 0.213 1.0
O O48 1 0.922 0.244 0.713 1.0
O O49 1 0.078 0.756 0.287 1.0
[/CIF]
| false |
Ga3Te3Cl | 4.809484 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.115
_cell_length_b 10.963
_cell_length_c 19.208
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Te3Cl
_chemical_formula_sum 'Ga12 Te12 Cl4'
_cell_volume 866.504
_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 0.750 0.823 0.506 1.0
Ga Ga1 1 0.250 0.177 0.494 1.0
Ga Ga2 1 0.250 0.677 0.006 1.0
Ga Ga3 1 0.750 0.323 0.994 1.0
Ga Ga4 1 0.750 0.940 0.398 1.0
Ga Ga5 1 0.250 0.060 0.602 1.0
Ga Ga6 1 0.250 0.560 0.898 1.0
Ga Ga7 1 0.750 0.440 0.102 1.0
Ga Ga8 1 0.750 0.847 0.863 1.0
Ga Ga9 1 0.250 0.153 0.137 1.0
Ga Ga10 1 0.250 0.653 0.363 1.0
Ga Ga11 1 0.750 0.347 0.637 1.0
Te Te12 1 0.750 0.763 0.302 1.0
Te Te13 1 0.250 0.237 0.698 1.0
Te Te14 1 0.250 0.737 0.802 1.0
Te Te15 1 0.750 0.263 0.198 1.0
Te Te16 1 0.750 0.835 0.001 1.0
Te Te17 1 0.250 0.165 0.999 1.0
Te Te18 1 0.250 0.665 0.501 1.0
Te Te19 1 0.750 0.335 0.499 1.0
Te Te20 1 0.750 0.914 0.633 1.0
Te Te21 1 0.250 0.086 0.367 1.0
Te Te22 1 0.250 0.586 0.133 1.0
Te Te23 1 0.750 0.414 0.867 1.0
Cl Cl24 1 0.750 0.539 0.668 1.0
Cl Cl25 1 0.250 0.461 0.332 1.0
Cl Cl26 1 0.250 0.961 0.168 1.0
Cl Cl27 1 0.750 0.039 0.832 1.0
[/CIF]
| false |
PrCl3O7 | 2.73981 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.600
_cell_length_b 7.238
_cell_length_c 8.133
_cell_angle_alpha 89.050
_cell_angle_beta 100.843
_cell_angle_gamma 82.729
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCl3O7
_chemical_formula_sum 'Pr2 Cl6 O14'
_cell_volume 435.482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.128 0.258 0.288 1.0
Pr Pr1 1 0.872 0.742 0.712 1.0
Cl Cl2 1 0.713 0.214 0.489 1.0
Cl Cl3 1 0.287 0.786 0.511 1.0
Cl Cl4 1 0.678 0.390 0.911 1.0
Cl Cl5 1 0.322 0.610 0.089 1.0
Cl Cl6 1 0.222 0.323 0.733 1.0
Cl Cl7 1 0.778 0.677 0.267 1.0
O O8 1 0.477 0.996 0.069 1.0
O O9 1 0.523 0.004 0.931 1.0
O O10 1 0.322 0.397 0.165 1.0
O O11 1 0.678 0.603 0.835 1.0
O O12 1 0.279 0.961 0.393 1.0
O O13 1 0.721 0.039 0.607 1.0
O O14 1 0.267 0.364 0.555 1.0
O O15 1 0.733 0.636 0.445 1.0
O O16 1 0.034 0.076 0.016 1.0
O O17 1 0.966 0.924 0.984 1.0
O O18 1 0.874 0.192 0.392 1.0
O O19 1 0.126 0.808 0.608 1.0
O O20 1 0.962 0.568 0.244 1.0
O O21 1 0.038 0.432 0.756 1.0
[/CIF]
| false |
LuSnF7 | 5.720524 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.468
_cell_length_b 8.678
_cell_length_c 11.744
_cell_angle_alpha 62.734
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnF7
_chemical_formula_sum 'Lu4 Sn4 F28'
_cell_volume 495.406
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.258 0.815 0.265 1.0
Lu Lu1 1 0.742 0.185 0.735 1.0
Lu Lu2 1 0.758 0.185 0.235 1.0
Lu Lu3 1 0.242 0.815 0.765 1.0
Sn Sn4 1 0.758 0.728 0.043 1.0
Sn Sn5 1 0.242 0.272 0.957 1.0
Sn Sn6 1 0.258 0.272 0.457 1.0
Sn Sn7 1 0.742 0.728 0.543 1.0
F F8 1 0.954 0.707 0.415 1.0
F F9 1 0.046 0.293 0.585 1.0
F F10 1 0.454 0.293 0.085 1.0
F F11 1 0.546 0.707 0.915 1.0
F F12 1 0.473 0.728 0.146 1.0
F F13 1 0.527 0.272 0.854 1.0
F F14 1 0.973 0.272 0.354 1.0
F F15 1 0.027 0.728 0.646 1.0
F F16 1 0.960 0.746 0.177 1.0
F F17 1 0.040 0.254 0.823 1.0
F F18 1 0.460 0.254 0.323 1.0
F F19 1 0.540 0.746 0.677 1.0
F F20 1 0.777 0.475 0.141 1.0
F F21 1 0.223 0.525 0.859 1.0
F F22 1 0.277 0.525 0.359 1.0
F F23 1 0.723 0.475 0.641 1.0
F F24 1 0.937 0.275 0.047 1.0
F F25 1 0.063 0.725 0.953 1.0
F F26 1 0.437 0.725 0.453 1.0
F F27 1 0.563 0.275 0.547 1.0
F F28 1 0.742 0.983 0.445 1.0
F F29 1 0.258 0.017 0.555 1.0
F F30 1 0.242 0.017 0.055 1.0
F F31 1 0.758 0.983 0.945 1.0
F F32 1 0.580 0.970 0.234 1.0
F F33 1 0.420 0.030 0.766 1.0
F F34 1 0.080 0.030 0.266 1.0
F F35 1 0.920 0.970 0.734 1.0
[/CIF]
| false |
Te4Mo3W(SeS)2 | 5.17598 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.392
_cell_length_b 3.392
_cell_length_c 38.766
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3W(SeS)2
_chemical_formula_sum 'Te4 Mo3 W1 Se2 S2'
_cell_volume 386.298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.667 0.333 0.046 1.0
Te Te1 1 0.667 0.333 0.421 1.0
Te Te2 1 0.667 0.333 0.142 1.0
Te Te3 1 0.667 0.333 0.518 1.0
Mo Mo4 1 0.333 0.667 0.094 1.0
Mo Mo5 1 0.333 0.667 0.470 1.0
Mo Mo6 1 0.667 0.333 0.282 1.0
W W7 1 0.667 0.333 0.658 1.0
Se Se8 1 0.333 0.667 0.324 1.0
Se Se9 1 0.333 0.667 0.239 1.0
S S10 1 0.333 0.667 0.696 1.0
S S11 1 0.333 0.667 0.619 1.0
[/CIF]
| false |
KEu(PO3)4 | 3.255777 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.606
_cell_length_b 7.380
_cell_length_c 8.147
_cell_angle_alpha 88.187
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEu(PO3)4
_chemical_formula_sum 'K2 Eu2 P8 O24'
_cell_volume 517.118
_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 0.555 0.726 0.719 1.0
K K1 1 0.055 0.274 0.281 1.0
Eu Eu2 1 0.748 0.235 0.757 1.0
Eu Eu3 1 0.248 0.765 0.243 1.0
P P4 1 0.125 0.435 0.900 1.0
P P5 1 0.625 0.565 0.100 1.0
P P6 1 0.995 0.623 0.604 1.0
P P7 1 0.825 0.897 0.106 1.0
P P8 1 0.325 0.103 0.894 1.0
P P9 1 0.100 0.001 0.619 1.0
P P10 1 0.600 0.999 0.381 1.0
P P11 1 0.495 0.377 0.396 1.0
O O12 1 0.657 0.439 0.962 1.0
O O13 1 0.778 0.687 0.131 1.0
O O14 1 0.342 0.461 0.350 1.0
O O15 1 0.842 0.539 0.650 1.0
O O16 1 0.704 0.009 0.217 1.0
O O17 1 0.483 0.682 0.076 1.0
O O18 1 0.054 0.612 0.432 1.0
O O19 1 0.001 0.170 0.614 1.0
O O20 1 0.554 0.388 0.568 1.0
O O21 1 0.983 0.318 0.924 1.0
O O22 1 0.987 0.832 0.656 1.0
O O23 1 0.986 0.915 0.176 1.0
O O24 1 0.130 0.547 0.728 1.0
O O25 1 0.200 0.971 0.471 1.0
O O26 1 0.630 0.453 0.272 1.0
O O27 1 0.700 0.029 0.529 1.0
O O28 1 0.501 0.830 0.386 1.0
O O29 1 0.157 0.561 0.038 1.0
O O30 1 0.486 0.085 0.824 1.0
O O31 1 0.278 0.313 0.869 1.0
O O32 1 0.295 0.038 0.068 1.0
O O33 1 0.795 0.962 0.932 1.0
O O34 1 0.487 0.168 0.344 1.0
O O35 1 0.204 0.991 0.783 1.0
[/CIF]
| false |
GdHoTl2 | 11.193408 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.353
_cell_length_b 5.353
_cell_length_c 5.353
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHoTl2
_chemical_formula_sum 'Gd1 Ho1 Tl2'
_cell_volume 108.436
_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
Gd Gd0 1 0.500 0.500 0.500 1.0
Ho Ho1 1 0.000 0.000 0.000 1.0
Tl Tl2 1 0.250 0.250 0.250 1.0
Tl Tl3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
K3As | 2.14708 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.789
_cell_length_b 5.789
_cell_length_c 10.243
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3As
_chemical_formula_sum 'K6 As2'
_cell_volume 297.318
_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 0.333 0.667 0.919 1.0
K K1 1 0.667 0.333 0.419 1.0
K K2 1 0.000 0.000 0.250 1.0
K K3 1 0.000 0.000 0.750 1.0
K K4 1 0.333 0.667 0.581 1.0
K K5 1 0.667 0.333 0.081 1.0
As As6 1 0.667 0.333 0.750 1.0
As As7 1 0.333 0.667 0.250 1.0
[/CIF]
| false |
CsYbCoSe3 | 5.317427 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.425
_cell_length_b 8.425
_cell_length_c 11.262
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 151.958
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbCoSe3
_chemical_formula_sum 'Cs2 Yb2 Co2 Se6'
_cell_volume 375.837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.263 0.737 0.750 1.0
Cs Cs1 1 0.737 0.263 0.250 1.0
Yb Yb2 1 0.000 0.000 0.000 1.0
Yb Yb3 1 0.000 0.000 0.500 1.0
Co Co4 1 0.540 0.460 0.750 1.0
Co Co5 1 0.460 0.540 0.250 1.0
Se Se6 1 0.954 0.046 0.750 1.0
Se Se7 1 0.046 0.954 0.250 1.0
Se Se8 1 0.617 0.383 0.923 1.0
Se Se9 1 0.383 0.617 0.077 1.0
Se Se10 1 0.383 0.617 0.423 1.0
Se Se11 1 0.617 0.383 0.577 1.0
[/CIF]
| false |
Li3MnCo3O8 | 4.690392 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.835
_cell_length_b 5.835
_cell_length_c 5.835
_cell_angle_alpha 58.223
_cell_angle_beta 58.223
_cell_angle_gamma 58.223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCo3O8
_chemical_formula_sum 'Li3 Mn1 Co3 O8'
_cell_volume 134.728
_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 0.000 0.000 1.0
Li Li1 1 0.000 0.500 0.000 1.0
Li Li2 1 0.000 0.000 0.500 1.0
Mn Mn3 1 0.000 0.000 0.000 1.0
Co Co4 1 0.500 0.500 0.000 1.0
Co Co5 1 0.000 0.500 0.500 1.0
Co Co6 1 0.500 0.000 0.500 1.0
O O7 1 0.764 0.258 0.764 1.0
O O8 1 0.258 0.764 0.764 1.0
O O9 1 0.764 0.764 0.258 1.0
O O10 1 0.262 0.262 0.262 1.0
O O11 1 0.738 0.738 0.738 1.0
O O12 1 0.236 0.236 0.742 1.0
O O13 1 0.742 0.236 0.236 1.0
O O14 1 0.236 0.742 0.236 1.0
[/CIF]
| false |
Ag3SI | 6.417371 | R32 | 155 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.999
_cell_length_b 4.999
_cell_length_c 4.999
_cell_angle_alpha 91.008
_cell_angle_beta 91.008
_cell_angle_gamma 91.008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3SI
_chemical_formula_sum 'Ag3 S1 I1'
_cell_volume 124.869
_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
Ag Ag0 1 0.922 0.078 0.500 1.0
Ag Ag1 1 0.500 0.922 0.078 1.0
Ag Ag2 1 0.078 0.500 0.922 1.0
S S3 1 0.000 0.000 0.000 1.0
I I4 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Lu4V4O13 | 7.272253 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.045
_cell_length_b 7.045
_cell_length_c 12.476
_cell_angle_alpha 72.194
_cell_angle_beta 72.194
_cell_angle_gamma 61.288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4V4O13
_chemical_formula_sum 'Lu8 V8 O26'
_cell_volume 507.655
_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 0.254 0.254 0.756 1.0
Lu Lu1 1 0.748 0.267 0.729 1.0
Lu Lu2 1 0.267 0.748 0.729 1.0
Lu Lu3 1 0.746 0.746 0.244 1.0
Lu Lu4 1 0.733 0.252 0.271 1.0
Lu Lu5 1 0.500 0.500 0.000 1.0
Lu Lu6 1 0.252 0.733 0.271 1.0
Lu Lu7 1 0.000 0.000 0.000 1.0
V V8 1 0.257 0.257 0.246 1.0
V V9 1 0.000 0.500 0.000 1.0
V V10 1 0.500 0.500 0.500 1.0
V V11 1 0.500 0.000 0.000 1.0
V V12 1 0.000 0.000 0.500 1.0
V V13 1 0.743 0.743 0.754 1.0
V V14 1 0.500 0.000 0.500 1.0
V V15 1 0.000 0.500 0.500 1.0
O O16 1 0.564 0.955 0.842 1.0
O O17 1 0.781 0.781 0.058 1.0
O O18 1 0.955 0.564 0.842 1.0
O O19 1 0.297 0.819 0.078 1.0
O O20 1 0.566 0.566 0.322 1.0
O O21 1 0.578 0.578 0.804 1.0
O O22 1 0.819 0.297 0.078 1.0
O O23 1 0.036 0.562 0.328 1.0
O O24 1 0.422 0.422 0.196 1.0
O O25 1 0.181 0.703 0.922 1.0
O O26 1 0.304 0.304 0.505 1.0
O O27 1 0.703 0.181 0.922 1.0
O O28 1 0.562 0.036 0.328 1.0
O O29 1 0.045 0.436 0.158 1.0
O O30 1 0.863 0.301 0.536 1.0
O O31 1 0.079 0.079 0.321 1.0
O O32 1 0.219 0.219 0.942 1.0
O O33 1 0.436 0.045 0.158 1.0
O O34 1 0.301 0.863 0.536 1.0
O O35 1 0.699 0.137 0.464 1.0
O O36 1 0.921 0.921 0.679 1.0
O O37 1 0.137 0.699 0.464 1.0
O O38 1 0.438 0.964 0.672 1.0
O O39 1 0.696 0.696 0.495 1.0
O O40 1 0.964 0.438 0.672 1.0
O O41 1 0.434 0.434 0.678 1.0
[/CIF]
| false |
Cs2VH2(OF2)2 | 3.794214 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.570
_cell_length_b 7.126
_cell_length_c 8.643
_cell_angle_alpha 88.626
_cell_angle_beta 67.676
_cell_angle_gamma 86.382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2VH2(OF2)2
_chemical_formula_sum 'Cs4 V2 H4 O4 F8'
_cell_volume 373.544
_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 0.245 0.750 0.511 1.0
Cs Cs1 1 0.755 0.250 0.489 1.0
Cs Cs2 1 0.943 0.750 0.113 1.0
Cs Cs3 1 0.057 0.250 0.887 1.0
F F4 1 0.859 0.596 0.787 1.0
F F5 1 0.645 0.096 0.214 1.0
F F6 1 0.141 0.404 0.213 1.0
F F7 1 0.355 0.904 0.786 1.0
F F8 1 0.543 0.479 0.222 1.0
F F9 1 0.766 0.979 0.777 1.0
F F10 1 0.457 0.521 0.778 1.0
F F11 1 0.234 0.022 0.223 1.0
H H12 1 0.497 0.642 0.099 1.0
H H13 1 0.597 0.141 0.901 1.0
H H14 1 0.503 0.358 0.901 1.0
H H15 1 0.403 0.859 0.099 1.0
O O16 1 0.732 0.750 0.537 1.0
O O17 1 0.268 0.250 0.463 1.0
O O18 1 0.486 0.750 0.028 1.0
O O19 1 0.514 0.250 0.972 1.0
V V20 1 0.627 0.750 0.746 1.0
V V21 1 0.373 0.250 0.254 1.0
[/CIF]
| false |
Ba4Al5 | 3.887525 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.117
_cell_length_b 6.117
_cell_length_c 18.041
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Al5
_chemical_formula_sum 'Ba8 Al10'
_cell_volume 584.519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.000 0.000 0.356 1.0
Ba Ba1 1 0.000 0.000 0.856 1.0
Ba Ba2 1 0.000 0.000 0.644 1.0
Ba Ba3 1 1.000 0.000 0.144 1.0
Ba Ba4 1 0.333 0.667 0.929 1.0
Ba Ba5 1 0.667 0.333 0.430 1.0
Ba Ba6 1 0.667 0.333 0.070 1.0
Ba Ba7 1 0.333 0.667 0.571 1.0
Al Al8 1 0.490 0.981 0.750 1.0
Al Al9 1 0.510 0.490 0.250 1.0
Al Al10 1 0.981 0.490 0.250 1.0
Al Al11 1 0.019 0.510 0.750 1.0
Al Al12 1 0.490 0.510 0.750 1.0
Al Al13 1 0.510 0.019 0.250 1.0
Al Al14 1 0.333 0.667 0.361 1.0
Al Al15 1 0.667 0.333 0.861 1.0
Al Al16 1 0.333 0.667 0.139 1.0
Al Al17 1 0.667 0.333 0.639 1.0
[/CIF]
| false |
Sr3Li4La5O12 | 5.722465 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.591
_cell_length_b 6.987
_cell_length_c 13.614
_cell_angle_alpha 89.943
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Li4La5O12
_chemical_formula_sum 'Sr3 Li4 La5 O12'
_cell_volume 341.582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.500 0.913 0.782 1.0
Sr Sr1 1 0.500 0.412 0.721 1.0
Sr Sr2 1 0.000 0.589 0.280 1.0
Li Li3 1 0.000 0.623 0.866 1.0
Li Li4 1 0.000 0.124 0.635 1.0
Li Li5 1 0.500 0.875 0.369 1.0
Li Li6 1 0.500 0.383 0.131 1.0
La La7 1 0.000 0.242 0.957 1.0
La La8 1 0.000 0.743 0.544 1.0
La La9 1 0.500 0.257 0.458 1.0
La La10 1 0.000 0.086 0.217 1.0
La La11 1 0.500 0.760 0.043 1.0
O O12 1 0.000 0.868 0.932 1.0
O O13 1 0.500 0.487 0.904 1.0
O O14 1 0.000 0.181 0.777 1.0
O O15 1 0.000 0.680 0.719 1.0
O O16 1 0.500 0.990 0.593 1.0
O O17 1 0.000 0.366 0.563 1.0
O O18 1 0.500 0.630 0.436 1.0
O O19 1 0.000 0.010 0.397 1.0
O O20 1 0.500 0.313 0.277 1.0
O O21 1 0.500 0.832 0.228 1.0
O O22 1 0.000 0.502 0.100 1.0
O O23 1 0.500 0.134 0.071 1.0
[/CIF]
| false |
MgCr(SiO3)2 | 3.336129 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.391
_cell_length_b 6.736
_cell_length_c 6.736
_cell_angle_alpha 84.362
_cell_angle_beta 74.698
_cell_angle_gamma 74.698
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr(SiO3)2
_chemical_formula_sum 'Mg2 Cr2 Si4 O12'
_cell_volume 227.438
_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 0.250 0.597 0.403 1.0
Mg Mg1 1 0.750 0.403 0.597 1.0
Cr Cr2 1 0.750 0.767 0.233 1.0
Cr Cr3 1 0.250 0.233 0.767 1.0
Si Si4 1 0.274 0.117 0.294 1.0
Si Si5 1 0.726 0.883 0.706 1.0
Si Si6 1 0.226 0.706 0.883 1.0
Si Si7 1 0.774 0.294 0.117 1.0
O O8 1 0.935 0.853 0.855 1.0
O O9 1 0.065 0.147 0.145 1.0
O O10 1 0.565 0.145 0.147 1.0
O O11 1 0.435 0.855 0.853 1.0
O O12 1 0.152 0.294 0.467 1.0
O O13 1 0.848 0.706 0.533 1.0
O O14 1 0.348 0.533 0.706 1.0
O O15 1 0.652 0.467 0.294 1.0
O O16 1 0.350 0.878 0.372 1.0
O O17 1 0.650 0.122 0.628 1.0
O O18 1 0.150 0.628 0.122 1.0
O O19 1 0.850 0.372 0.878 1.0
[/CIF]
| false |
USnPd | 12.256211 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.108
_cell_length_b 5.108
_cell_length_c 5.553
_cell_angle_alpha 89.994
_cell_angle_beta 90.006
_cell_angle_gamma 119.984
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnPd
_chemical_formula_sum 'U2 Sn2 Pd2'
_cell_volume 125.503
_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 0.000 1.000 0.763 1.0
U U1 1 1.000 0.000 0.237 1.0
Sn Sn2 1 0.333 0.667 0.498 1.0
Sn Sn3 1 0.667 0.333 0.502 1.0
Pd Pd4 1 0.667 0.333 0.002 1.0
Pd Pd5 1 0.333 0.667 0.998 1.0
[/CIF]
| false |
Mg2Si3 | 2.445276 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.724
_cell_length_b 5.560
_cell_length_c 7.830
_cell_angle_alpha 92.434
_cell_angle_beta 102.612
_cell_angle_gamma 114.579
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 180.454
_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 0.365 0.705 0.517 1.0
Mg Mg1 1 0.635 0.295 0.483 1.0
Mg Mg2 1 0.263 0.916 0.132 1.0
Mg Mg3 1 0.737 0.084 0.868 1.0
Si Si4 1 0.568 0.512 0.164 1.0
Si Si5 1 0.432 0.488 0.836 1.0
Si Si6 1 0.012 0.352 0.207 1.0
Si Si7 1 0.988 0.648 0.793 1.0
Si Si8 1 0.858 0.954 0.341 1.0
Si Si9 1 0.142 0.046 0.659 1.0
[/CIF]
| false |
LiCrPO4F | 2.714357 | Pna2_1 | 33 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.297
_cell_length_b 10.576
_cell_length_c 12.708
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrPO4F
_chemical_formula_sum 'Li8 Cr8 P8 O32 F8'
_cell_volume 846.222
_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 0.408 0.705 0.401 1.0
Li Li1 1 0.306 0.448 0.641 1.0
Li Li2 1 0.194 0.448 0.141 1.0
Li Li3 1 0.092 0.705 0.901 1.0
Li Li4 1 0.908 0.205 0.099 1.0
Li Li5 1 0.806 0.948 0.859 1.0
Li Li6 1 0.694 0.948 0.359 1.0
Li Li7 1 0.592 0.205 0.599 1.0
Cr Cr8 1 0.004 0.247 0.881 1.0
Cr Cr9 1 0.258 0.001 0.745 1.0
Cr Cr10 1 0.242 0.001 0.245 1.0
Cr Cr11 1 0.496 0.247 0.381 1.0
Cr Cr12 1 0.504 0.747 0.619 1.0
Cr Cr13 1 0.758 0.501 0.755 1.0
Cr Cr14 1 0.742 0.501 0.255 1.0
Cr Cr15 1 0.996 0.747 0.119 1.0
P P16 1 0.002 0.252 0.313 1.0
P P17 1 0.170 0.989 0.993 1.0
P P18 1 0.330 0.989 0.493 1.0
P P19 1 0.498 0.252 0.813 1.0
P P20 1 0.502 0.752 0.187 1.0
P P21 1 0.670 0.489 0.507 1.0
P P22 1 0.830 0.489 0.007 1.0
P P23 1 0.998 0.752 0.687 1.0
O O24 1 0.999 0.097 0.979 1.0
O O25 1 0.032 0.863 0.993 1.0
O O26 1 0.031 0.868 0.763 1.0
O O27 1 0.036 0.143 0.231 1.0
O O28 1 0.203 0.006 0.593 1.0
O O29 1 0.194 0.724 0.620 1.0
O O30 1 0.190 0.271 0.387 1.0
O O31 1 0.178 0.986 0.398 1.0
O O32 1 0.322 0.986 0.898 1.0
O O33 1 0.310 0.271 0.887 1.0
O O34 1 0.306 0.724 0.120 1.0
O O35 1 0.297 0.006 0.093 1.0
O O36 1 0.464 0.143 0.731 1.0
O O37 1 0.469 0.868 0.263 1.0
O O38 1 0.468 0.863 0.493 1.0
O O39 1 0.501 0.097 0.479 1.0
O O40 1 0.499 0.597 0.521 1.0
O O41 1 0.532 0.363 0.507 1.0
O O42 1 0.531 0.368 0.737 1.0
O O43 1 0.536 0.643 0.269 1.0
O O44 1 0.703 0.506 0.907 1.0
O O45 1 0.694 0.224 0.880 1.0
O O46 1 0.690 0.771 0.113 1.0
O O47 1 0.678 0.486 0.102 1.0
O O48 1 0.822 0.486 0.602 1.0
O O49 1 0.810 0.771 0.613 1.0
O O50 1 0.806 0.224 0.380 1.0
O O51 1 0.797 0.506 0.407 1.0
O O52 1 0.964 0.643 0.769 1.0
O O53 1 0.969 0.368 0.237 1.0
O O54 1 0.968 0.363 0.007 1.0
O O55 1 0.001 0.597 0.021 1.0
F F56 1 0.020 0.122 0.765 1.0
F F57 1 0.003 0.882 0.228 1.0
F F58 1 0.497 0.882 0.728 1.0
F F59 1 0.480 0.122 0.265 1.0
F F60 1 0.520 0.622 0.735 1.0
F F61 1 0.503 0.382 0.272 1.0
F F62 1 0.997 0.382 0.772 1.0
F F63 1 0.980 0.622 0.235 1.0
[/CIF]
| true |
Li2VP2O7 | 2.66751 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.124
_cell_length_b 5.116
_cell_length_c 13.497
_cell_angle_alpha 102.769
_cell_angle_beta 100.938
_cell_angle_gamma 59.921
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VP2O7
_chemical_formula_sum 'Li4 V2 P4 O14'
_cell_volume 297.267
_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 0.900 0.879 0.096 1.0
Li Li1 1 0.683 0.622 0.405 1.0
Li Li2 1 0.315 0.378 0.596 1.0
Li Li3 1 0.100 0.122 0.904 1.0
V V4 1 0.500 0.500 0.000 1.0
V V5 1 0.999 1.000 0.500 1.0
P P6 1 0.767 0.779 0.868 1.0
P P7 1 0.675 0.721 0.632 1.0
P P8 1 0.323 0.278 0.368 1.0
P P9 1 0.233 0.221 0.132 1.0
O O10 1 0.508 0.913 0.100 1.0
O O11 1 0.359 0.994 0.617 1.0
O O12 1 0.910 0.730 0.579 1.0
O O13 1 0.800 0.750 0.750 1.0
O O14 1 0.321 0.586 0.400 1.0
O O15 1 0.064 0.770 0.920 1.0
O O16 1 0.739 0.506 0.884 1.0
O O17 1 0.262 0.494 0.117 1.0
O O18 1 0.937 0.230 0.079 1.0
O O19 1 0.677 0.412 0.600 1.0
O O20 1 0.199 0.250 0.250 1.0
O O21 1 0.088 0.269 0.421 1.0
O O22 1 0.640 0.005 0.383 1.0
O O23 1 0.493 0.087 0.900 1.0
[/CIF]
| false |
Te4Pd9 | 10.269498 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.520
_cell_length_b 8.964
_cell_length_c 14.092
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 91.596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Pd9
_chemical_formula_sum 'Te16 Pd36'
_cell_volume 949.597
_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
Te Te0 1 0.753 0.853 0.996 1.0
Te Te1 1 0.247 0.647 0.496 1.0
Te Te2 1 0.247 0.147 0.004 1.0
Te Te3 1 0.753 0.353 0.504 1.0
Te Te4 1 0.705 0.887 0.495 1.0
Te Te5 1 0.295 0.613 0.995 1.0
Te Te6 1 0.295 0.113 0.505 1.0
Te Te7 1 0.705 0.387 0.005 1.0
Te Te8 1 0.953 0.642 0.737 1.0
Te Te9 1 0.047 0.858 0.237 1.0
Te Te10 1 0.047 0.358 0.263 1.0
Te Te11 1 0.953 0.142 0.763 1.0
Te Te12 1 0.538 0.566 0.248 1.0
Te Te13 1 0.462 0.934 0.748 1.0
Te Te14 1 0.462 0.434 0.752 1.0
Te Te15 1 0.538 0.066 0.252 1.0
Pd Pd16 1 0.793 0.895 0.678 1.0
Pd Pd17 1 0.207 0.605 0.178 1.0
Pd Pd18 1 0.207 0.105 0.322 1.0
Pd Pd19 1 0.793 0.395 0.822 1.0
Pd Pd20 1 0.724 0.824 0.306 1.0
Pd Pd21 1 0.276 0.676 0.806 1.0
Pd Pd22 1 0.276 0.176 0.694 1.0
Pd Pd23 1 0.724 0.324 0.194 1.0
Pd Pd24 1 0.959 0.613 0.938 1.0
Pd Pd25 1 0.041 0.887 0.438 1.0
Pd Pd26 1 0.041 0.387 0.062 1.0
Pd Pd27 1 0.959 0.113 0.562 1.0
Pd Pd28 1 0.890 0.642 0.548 1.0
Pd Pd29 1 0.110 0.858 0.048 1.0
Pd Pd30 1 0.110 0.358 0.452 1.0
Pd Pd31 1 0.890 0.142 0.952 1.0
Pd Pd32 1 0.989 0.609 0.349 1.0
Pd Pd33 1 0.011 0.891 0.849 1.0
Pd Pd34 1 0.011 0.391 0.651 1.0
Pd Pd35 1 0.989 0.109 0.151 1.0
Pd Pd36 1 0.831 0.638 0.141 1.0
Pd Pd37 1 0.169 0.862 0.641 1.0
Pd Pd38 1 0.169 0.362 0.859 1.0
Pd Pd39 1 0.831 0.138 0.359 1.0
Pd Pd40 1 0.655 0.702 0.829 1.0
Pd Pd41 1 0.345 0.798 0.329 1.0
Pd Pd42 1 0.345 0.298 0.171 1.0
Pd Pd43 1 0.655 0.202 0.671 1.0
Pd Pd44 1 0.499 0.693 0.631 1.0
Pd Pd45 1 0.501 0.807 0.131 1.0
Pd Pd46 1 0.501 0.307 0.369 1.0
Pd Pd47 1 0.499 0.193 0.869 1.0
Pd Pd48 1 0.584 0.606 0.435 1.0
Pd Pd49 1 0.416 0.894 0.935 1.0
Pd Pd50 1 0.416 0.394 0.565 1.0
Pd Pd51 1 0.584 0.106 0.065 1.0
[/CIF]
| true |
Mg5Si9 | 2.531879 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.749
_cell_length_b 7.238
_cell_length_c 12.673
_cell_angle_alpha 84.940
_cell_angle_beta 78.303
_cell_angle_gamma 71.992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si9
_chemical_formula_sum 'Mg10 Si18'
_cell_volume 490.964
_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 0.083 0.940 0.708 1.0
Mg Mg1 1 0.144 0.995 0.454 1.0
Mg Mg2 1 0.982 0.638 0.557 1.0
Mg Mg3 1 0.919 0.437 0.377 1.0
Mg Mg4 1 0.471 0.626 0.571 1.0
Mg Mg5 1 0.485 0.250 0.434 1.0
Mg Mg6 1 0.135 0.097 0.068 1.0
Mg Mg7 1 0.476 0.135 0.835 1.0
Mg Mg8 1 0.622 0.607 0.014 1.0
Mg Mg9 1 0.940 0.259 0.872 1.0
Si Si10 1 0.661 0.363 0.214 1.0
Si Si11 1 0.207 0.474 0.974 1.0
Si Si12 1 0.678 0.842 0.404 1.0
Si Si13 1 0.215 0.280 0.652 1.0
Si Si14 1 0.321 0.196 0.237 1.0
Si Si15 1 0.695 0.756 0.779 1.0
Si Si16 1 0.261 0.744 0.203 1.0
Si Si17 1 0.603 0.462 0.757 1.0
Si Si18 1 0.641 0.868 0.172 1.0
Si Si19 1 0.583 0.981 0.609 1.0
Si Si20 1 0.229 0.834 0.909 1.0
Si Si21 1 0.571 0.244 0.050 1.0
Si Si22 1 0.926 0.042 0.279 1.0
Si Si23 1 0.154 0.554 0.774 1.0
Si Si24 1 0.784 0.927 0.974 1.0
Si Si25 1 0.003 0.547 0.162 1.0
Si Si26 1 0.826 0.272 0.594 1.0
Si Si27 1 0.385 0.627 0.369 1.0
[/CIF]
| false |
LiMnSnO4 | 4.978568 | P4_322 | 95 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.949
_cell_length_b 5.949
_cell_length_c 9.221
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnSnO4
_chemical_formula_sum 'Li4 Mn4 Sn4 O16'
_cell_volume 326.315
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.233 0.000 1.0
Li Li1 1 0.000 0.767 0.500 1.0
Li Li2 1 0.233 0.000 0.250 1.0
Li Li3 1 0.767 0.000 0.750 1.0
Mn Mn4 1 0.237 0.500 0.250 1.0
Mn Mn5 1 0.500 0.237 0.000 1.0
Mn Mn6 1 0.500 0.763 0.500 1.0
Mn Mn7 1 0.763 0.500 0.750 1.0
Sn Sn8 1 0.260 0.260 0.625 1.0
Sn Sn9 1 0.260 0.740 0.875 1.0
Sn Sn10 1 0.740 0.260 0.375 1.0
Sn Sn11 1 0.740 0.740 0.125 1.0
O O12 1 0.013 0.261 0.252 1.0
O O13 1 0.013 0.739 0.248 1.0
O O14 1 0.261 0.013 0.998 1.0
O O15 1 0.261 0.987 0.502 1.0
O O16 1 0.262 0.473 0.008 1.0
O O17 1 0.262 0.527 0.492 1.0
O O18 1 0.473 0.262 0.242 1.0
O O19 1 0.473 0.738 0.258 1.0
O O20 1 0.527 0.262 0.758 1.0
O O21 1 0.527 0.738 0.742 1.0
O O22 1 0.738 0.527 0.508 1.0
O O23 1 0.738 0.473 0.992 1.0
O O24 1 0.739 0.013 0.002 1.0
O O25 1 0.739 0.987 0.498 1.0
O O26 1 0.987 0.261 0.748 1.0
O O27 1 0.987 0.739 0.752 1.0
[/CIF]
| false |
ZnH10C4N6(ClO2)2 | 1.97068 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.366
_cell_length_b 8.150
_cell_length_c 11.708
_cell_angle_alpha 55.188
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH10C4N6(ClO2)2
_chemical_formula_sum 'Zn2 H20 C8 N12 Cl4 O8'
_cell_volume 577.154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.500 0.000 0.500 1.0
Zn Zn1 1 0.000 0.000 0.000 1.0
H H2 1 0.147 0.668 0.801 1.0
H H3 1 0.647 0.332 0.699 1.0
H H4 1 0.853 0.332 0.199 1.0
H H5 1 0.353 0.668 0.301 1.0
H H6 1 0.928 0.600 0.790 1.0
H H7 1 0.428 0.400 0.710 1.0
H H8 1 0.072 0.400 0.210 1.0
H H9 1 0.572 0.600 0.290 1.0
H H10 1 0.402 0.883 0.981 1.0
H H11 1 0.902 0.117 0.519 1.0
H H12 1 0.598 0.117 0.019 1.0
H H13 1 0.098 0.883 0.481 1.0
H H14 1 0.428 0.762 0.896 1.0
H H15 1 0.928 0.238 0.604 1.0
H H16 1 0.572 0.238 0.104 1.0
H H17 1 0.072 0.762 0.396 1.0
H H18 1 0.690 0.701 0.850 1.0
H H19 1 0.190 0.299 0.650 1.0
H H20 1 0.310 0.299 0.150 1.0
H H21 1 0.810 0.701 0.350 1.0
C C22 1 0.953 0.766 0.875 1.0
C C23 1 0.453 0.234 0.625 1.0
C C24 1 0.047 0.234 0.125 1.0
C C25 1 0.547 0.766 0.375 1.0
C C26 1 0.663 0.839 0.950 1.0
C C27 1 0.163 0.161 0.550 1.0
C C28 1 0.337 0.161 0.050 1.0
C C29 1 0.837 0.839 0.450 1.0
N N30 1 0.765 0.761 0.892 1.0
N N31 1 0.265 0.239 0.608 1.0
N N32 1 0.235 0.239 0.108 1.0
N N33 1 0.735 0.761 0.392 1.0
N N34 1 0.011 0.672 0.818 1.0
N N35 1 0.511 0.328 0.682 1.0
N N36 1 0.989 0.328 0.182 1.0
N N37 1 0.489 0.672 0.318 1.0
N N38 1 0.484 0.819 0.947 1.0
N N39 1 0.984 0.181 0.553 1.0
N N40 1 0.516 0.181 0.053 1.0
N N41 1 0.016 0.819 0.447 1.0
Cl Cl42 1 0.445 0.671 0.742 1.0
Cl Cl43 1 0.945 0.329 0.758 1.0
Cl Cl44 1 0.555 0.329 0.258 1.0
Cl Cl45 1 0.055 0.671 0.242 1.0
O O46 1 0.062 0.850 0.909 1.0
O O47 1 0.562 0.150 0.591 1.0
O O48 1 0.938 0.150 0.091 1.0
O O49 1 0.438 0.850 0.409 1.0
O O50 1 0.732 0.923 0.004 1.0
O O51 1 0.232 0.077 0.496 1.0
O O52 1 0.268 0.077 0.996 1.0
O O53 1 0.768 0.923 0.504 1.0
[/CIF]
| false |
Te7WCl5O | 4.829855 | Pcca | 54 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.781
_cell_length_b 8.362
_cell_length_c 26.852
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te7WCl5O
_chemical_formula_sum 'Te28 W4 Cl20 O4'
_cell_volume 1746.959
_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
Te Te0 1 0.957 0.273 0.069 1.0
Te Te1 1 0.912 0.781 0.584 1.0
Te Te2 1 0.412 0.781 0.916 1.0
Te Te3 1 0.088 0.219 0.416 1.0
Te Te4 1 0.043 0.273 0.569 1.0
Te Te5 1 0.590 0.060 0.360 1.0
Te Te6 1 0.543 0.727 0.569 1.0
Te Te7 1 0.543 0.273 0.931 1.0
Te Te8 1 0.090 0.060 0.140 1.0
Te Te9 1 0.912 0.219 0.916 1.0
Te Te10 1 0.910 0.940 0.860 1.0
Te Te11 1 0.457 0.273 0.431 1.0
Te Te12 1 0.957 0.727 0.431 1.0
Te Te13 1 0.588 0.781 0.416 1.0
Te Te14 1 0.588 0.219 0.084 1.0
Te Te15 1 0.410 0.940 0.640 1.0
Te Te16 1 0.410 0.060 0.860 1.0
Te Te17 1 0.043 0.727 0.931 1.0
Te Te18 1 0.457 0.727 0.069 1.0
Te Te19 1 0.500 0.000 0.500 1.0
Te Te20 1 0.590 0.940 0.140 1.0
Te Te21 1 0.090 0.940 0.360 1.0
Te Te22 1 0.412 0.219 0.584 1.0
Te Te23 1 0.088 0.781 0.084 1.0
Te Te24 1 0.000 0.000 0.000 1.0
Te Te25 1 0.910 0.060 0.640 1.0
Te Te26 1 0.000 0.000 0.500 1.0
Te Te27 1 0.500 0.000 0.000 1.0
W W28 1 0.777 0.500 0.250 1.0
W W29 1 0.223 0.500 0.750 1.0
W W30 1 0.723 0.500 0.750 1.0
W W31 1 0.277 0.500 0.250 1.0
Cl Cl32 1 0.739 0.555 0.838 1.0
Cl Cl33 1 0.759 0.782 0.267 1.0
Cl Cl34 1 0.241 0.218 0.733 1.0
Cl Cl35 1 0.750 0.515 0.000 1.0
Cl Cl36 1 0.261 0.555 0.338 1.0
Cl Cl37 1 0.259 0.782 0.233 1.0
Cl Cl38 1 0.739 0.445 0.662 1.0
Cl Cl39 1 0.239 0.445 0.838 1.0
Cl Cl40 1 0.250 0.515 0.500 1.0
Cl Cl41 1 0.741 0.218 0.767 1.0
Cl Cl42 1 0.750 0.485 0.500 1.0
Cl Cl43 1 0.761 0.555 0.162 1.0
Cl Cl44 1 0.759 0.218 0.233 1.0
Cl Cl45 1 0.761 0.445 0.338 1.0
Cl Cl46 1 0.261 0.445 0.162 1.0
Cl Cl47 1 0.241 0.782 0.767 1.0
Cl Cl48 1 0.741 0.782 0.733 1.0
Cl Cl49 1 0.250 0.485 0.000 1.0
Cl Cl50 1 0.259 0.218 0.267 1.0
Cl Cl51 1 0.239 0.555 0.662 1.0
O O52 1 0.983 0.500 0.750 1.0
O O53 1 0.517 0.500 0.250 1.0
O O54 1 0.017 0.500 0.250 1.0
O O55 1 0.483 0.500 0.750 1.0
[/CIF]
| true |
GdAu2 | 14.223679 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.764
_cell_length_b 3.764
_cell_length_c 5.263
_cell_angle_alpha 110.932
_cell_angle_beta 110.941
_cell_angle_gamma 89.989
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAu2
_chemical_formula_sum 'Gd1 Au2'
_cell_volume 64.348
_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
Gd Gd0 1 0.000 0.000 0.000 1.0
Au Au1 1 0.666 0.666 0.332 1.0
Au Au2 1 0.334 0.334 0.668 1.0
[/CIF]
| false |
Nd2TlHg | 10.029462 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.456
_cell_length_b 5.456
_cell_length_c 5.456
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2TlHg
_chemical_formula_sum 'Nd2 Tl1 Hg1'
_cell_volume 114.813
_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 0.250 0.250 0.250 1.0
Nd Nd1 1 0.750 0.750 0.750 1.0
Tl Tl2 1 0.000 0.000 0.000 1.0
Hg Hg3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Na7CaSc3Si3(SO8)3 | 2.646545 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.263
_cell_length_b 9.254
_cell_length_c 22.783
_cell_angle_alpha 90.365
_cell_angle_beta 89.832
_cell_angle_gamma 119.801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na7CaSc3Si3(SO8)3
_chemical_formula_sum 'Na21 Ca3 Sc9 Si9 S9 O72'
_cell_volume 1694.664
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.637 0.988 0.240 1.0
Na Na1 1 0.387 0.383 0.238 1.0
Na Na2 1 0.977 0.637 0.256 1.0
Na Na3 1 0.619 0.623 0.740 1.0
Na Na4 1 0.995 0.345 0.752 1.0
Na Na5 1 0.388 0.022 0.758 1.0
Na Na6 1 0.015 0.698 0.574 1.0
Na Na7 1 0.668 0.956 0.583 1.0
Na Na8 1 0.322 0.987 0.079 1.0
Na Na9 1 0.648 0.686 0.091 1.0
Na Na10 1 0.689 0.033 0.916 1.0
Na Na11 1 0.335 0.286 0.919 1.0
Na Na12 1 0.955 0.296 0.414 1.0
Na Na13 1 0.331 0.014 0.418 1.0
Na Na14 1 0.727 0.692 0.415 1.0
Na Na15 1 0.984 0.980 0.498 1.0
Na Na16 1 0.015 0.011 0.004 1.0
Na Na17 1 0.652 0.316 0.831 1.0
Na Na18 1 0.679 0.352 0.333 1.0
Na Na19 1 0.350 0.656 0.159 1.0
Na Na20 1 0.359 0.644 0.667 1.0
Ca Ca21 1 0.992 0.990 0.352 1.0
Ca Ca22 1 0.655 0.335 0.683 1.0
Ca Ca23 1 0.659 0.332 0.174 1.0
Sc Sc24 1 0.011 0.006 0.851 1.0
Sc Sc25 1 0.992 0.005 0.652 1.0
Sc Sc26 1 0.981 0.002 0.144 1.0
Sc Sc27 1 0.648 0.309 0.986 1.0
Sc Sc28 1 0.679 0.352 0.482 1.0
Sc Sc29 1 0.331 0.671 0.017 1.0
Sc Sc30 1 0.347 0.673 0.516 1.0
Sc Sc31 1 0.347 0.684 0.319 1.0
Sc Sc32 1 0.345 0.678 0.815 1.0
Si Si33 1 0.694 0.695 0.251 1.0
Si Si34 1 0.289 0.297 0.753 1.0
Si Si35 1 0.706 0.996 0.754 1.0
Si Si36 1 0.669 0.643 0.584 1.0
Si Si37 1 0.663 0.023 0.082 1.0
Si Si38 1 0.354 0.332 0.082 1.0
Si Si39 1 0.329 0.962 0.917 1.0
Si Si40 1 0.630 0.976 0.419 1.0
Si Si41 1 0.044 0.662 0.419 1.0
S S42 1 0.296 0.995 0.251 1.0
S S43 1 0.008 0.304 0.251 1.0
S S44 1 0.008 0.713 0.750 1.0
S S45 1 0.968 0.335 0.582 1.0
S S46 1 0.363 0.029 0.581 1.0
S S47 1 0.968 0.634 0.083 1.0
S S48 1 0.628 0.666 0.916 1.0
S S49 1 0.038 0.375 0.915 1.0
S S50 1 0.340 0.380 0.417 1.0
O O51 1 0.224 0.020 0.305 1.0
O O52 1 0.798 0.774 0.311 1.0
O O53 1 0.991 0.214 0.306 1.0
O O54 1 0.200 0.183 0.811 1.0
O O55 1 0.986 0.799 0.801 1.0
O O56 1 0.818 0.008 0.811 1.0
O O57 1 0.790 0.969 0.693 1.0
O O58 1 0.167 0.196 0.697 1.0
O O59 1 0.029 0.810 0.696 1.0
O O60 1 0.793 0.818 0.194 1.0
O O61 1 0.025 0.211 0.200 1.0
O O62 1 0.194 0.981 0.198 1.0
O O63 1 0.895 0.360 0.636 1.0
O O64 1 0.463 0.099 0.635 1.0
O O65 1 0.649 0.549 0.645 1.0
O O66 1 0.906 0.547 0.139 1.0
O O67 1 0.629 0.090 0.144 1.0
O O68 1 0.465 0.384 0.142 1.0
O O69 1 0.457 0.302 0.027 1.0
O O70 1 0.853 0.541 0.034 1.0
O O71 1 0.686 0.145 0.026 1.0
O O72 1 0.449 0.131 0.529 1.0
O O73 1 0.692 0.541 0.528 1.0
O O74 1 0.858 0.311 0.531 1.0
O O75 1 0.544 0.688 0.968 1.0
O O76 1 0.146 0.460 0.965 1.0
O O77 1 0.316 0.854 0.974 1.0
O O78 1 0.534 0.851 0.474 1.0
O O79 1 0.318 0.463 0.469 1.0
O O80 1 0.150 0.667 0.477 1.0
O O81 1 0.130 0.635 0.360 1.0
O O82 1 0.516 0.884 0.360 1.0
O O83 1 0.363 0.479 0.363 1.0
O O84 1 0.118 0.467 0.860 1.0
O O85 1 0.356 0.871 0.858 1.0
O O86 1 0.523 0.640 0.863 1.0
O O87 1 0.034 0.834 0.421 1.0
O O88 1 0.819 0.007 0.419 1.0
O O89 1 0.192 0.212 0.413 1.0
O O90 1 0.019 0.203 0.913 1.0
O O91 1 0.169 0.994 0.914 1.0
O O92 1 0.792 0.820 0.912 1.0
O O93 1 0.978 0.179 0.585 1.0
O O94 1 0.193 0.009 0.586 1.0
O O95 1 0.844 0.830 0.584 1.0
O O96 1 0.983 0.803 0.086 1.0
O O97 1 0.825 0.993 0.083 1.0
O O98 1 0.181 0.151 0.089 1.0
O O99 1 0.693 0.166 0.752 1.0
O O100 1 0.476 0.322 0.752 1.0
O O101 1 0.861 0.544 0.747 1.0
O O102 1 0.674 0.508 0.248 1.0
O O103 1 0.858 0.322 0.245 1.0
O O104 1 0.469 0.137 0.246 1.0
O O105 1 0.645 0.515 0.922 1.0
O O106 1 0.869 0.355 0.920 1.0
O O107 1 0.504 0.150 0.920 1.0
O O108 1 0.632 0.154 0.425 1.0
O O109 1 0.492 0.364 0.423 1.0
O O110 1 0.853 0.496 0.422 1.0
O O111 1 0.335 0.494 0.068 1.0
O O112 1 0.139 0.661 0.074 1.0
O O113 1 0.496 0.837 0.074 1.0
O O114 1 0.341 0.857 0.576 1.0
O O115 1 0.508 0.672 0.577 1.0
O O116 1 0.135 0.483 0.575 1.0
O O117 1 0.300 0.834 0.254 1.0
O O118 1 0.506 0.682 0.253 1.0
O O119 1 0.161 0.472 0.252 1.0
O O120 1 0.298 0.481 0.757 1.0
O O121 1 0.161 0.699 0.756 1.0
O O122 1 0.519 0.827 0.756 1.0
[/CIF]
| true |
Al3(PO4)4 | 1.109664 | P-3c1 | 165 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.168
_cell_length_b 13.168
_cell_length_c 18.370
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3(PO4)4
_chemical_formula_sum 'Al12 P16 O64'
_cell_volume 2758.407
_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
Al Al0 1 0.145 0.670 0.490 1.0
Al Al1 1 0.525 0.855 0.490 1.0
Al Al2 1 0.475 0.145 0.510 1.0
Al Al3 1 0.525 0.670 0.990 1.0
Al Al4 1 0.670 0.525 0.510 1.0
Al Al5 1 0.330 0.475 0.490 1.0
Al Al6 1 0.145 0.475 0.990 1.0
Al Al7 1 0.670 0.145 0.010 1.0
Al Al8 1 0.330 0.855 0.990 1.0
Al Al9 1 0.855 0.525 0.010 1.0
Al Al10 1 0.855 0.330 0.510 1.0
Al Al11 1 0.475 0.330 0.010 1.0
P P12 1 0.572 0.906 0.926 1.0
P P13 1 0.094 0.666 0.926 1.0
P P14 1 0.666 0.572 0.074 1.0
P P15 1 0.667 0.333 0.404 1.0
P P16 1 0.333 0.667 0.596 1.0
P P17 1 0.572 0.666 0.426 1.0
P P18 1 0.667 0.333 0.904 1.0
P P19 1 0.094 0.428 0.426 1.0
P P20 1 0.333 0.667 0.096 1.0
P P21 1 0.666 0.094 0.574 1.0
P P22 1 0.334 0.428 0.926 1.0
P P23 1 0.428 0.334 0.574 1.0
P P24 1 0.906 0.334 0.074 1.0
P P25 1 0.334 0.906 0.426 1.0
P P26 1 0.428 0.094 0.074 1.0
P P27 1 0.906 0.572 0.574 1.0
O O28 1 0.323 0.772 0.067 1.0
O O29 1 0.805 0.210 0.055 1.0
O O30 1 0.382 0.334 0.651 1.0
O O31 1 0.667 0.333 0.821 1.0
O O32 1 0.577 0.439 0.068 1.0
O O33 1 0.047 0.382 0.349 1.0
O O34 1 0.449 0.677 0.067 1.0
O O35 1 0.995 0.362 0.483 1.0
O O36 1 0.423 0.561 0.932 1.0
O O37 1 0.861 0.439 0.568 1.0
O O38 1 0.334 0.382 0.849 1.0
O O39 1 0.577 0.139 0.568 1.0
O O40 1 0.618 0.666 0.349 1.0
O O41 1 0.790 0.595 0.055 1.0
O O42 1 0.362 0.367 0.517 1.0
O O43 1 0.861 0.423 0.068 1.0
O O44 1 0.139 0.561 0.432 1.0
O O45 1 0.638 0.005 0.983 1.0
O O46 1 0.638 0.633 0.483 1.0
O O47 1 0.561 0.139 0.068 1.0
O O48 1 0.323 0.551 0.567 1.0
O O49 1 0.439 0.577 0.432 1.0
O O50 1 0.210 0.405 0.945 1.0
O O51 1 0.772 0.323 0.433 1.0
O O52 1 0.995 0.633 0.983 1.0
O O53 1 0.423 0.861 0.432 1.0
O O54 1 0.439 0.861 0.932 1.0
O O55 1 0.210 0.805 0.445 1.0
O O56 1 0.790 0.195 0.555 1.0
O O57 1 0.005 0.638 0.517 1.0
O O58 1 0.195 0.405 0.445 1.0
O O59 1 0.367 0.362 0.983 1.0
O O60 1 0.362 0.995 0.017 1.0
O O61 1 0.633 0.638 0.017 1.0
O O62 1 0.195 0.790 0.945 1.0
O O63 1 0.405 0.195 0.055 1.0
O O64 1 0.561 0.423 0.568 1.0
O O65 1 0.677 0.449 0.433 1.0
O O66 1 0.333 0.667 0.679 1.0
O O67 1 0.449 0.772 0.567 1.0
O O68 1 0.595 0.790 0.445 1.0
O O69 1 0.667 0.333 0.321 1.0
O O70 1 0.551 0.228 0.433 1.0
O O71 1 0.677 0.228 0.933 1.0
O O72 1 0.333 0.667 0.179 1.0
O O73 1 0.666 0.047 0.651 1.0
O O74 1 0.382 0.047 0.151 1.0
O O75 1 0.228 0.677 0.567 1.0
O O76 1 0.551 0.323 0.933 1.0
O O77 1 0.405 0.210 0.555 1.0
O O78 1 0.228 0.551 0.067 1.0
O O79 1 0.805 0.595 0.555 1.0
O O80 1 0.633 0.995 0.517 1.0
O O81 1 0.139 0.577 0.932 1.0
O O82 1 0.666 0.618 0.151 1.0
O O83 1 0.595 0.805 0.945 1.0
O O84 1 0.772 0.449 0.933 1.0
O O85 1 0.047 0.666 0.849 1.0
O O86 1 0.618 0.953 0.849 1.0
O O87 1 0.953 0.618 0.651 1.0
O O88 1 0.005 0.367 0.017 1.0
O O89 1 0.334 0.953 0.349 1.0
O O90 1 0.367 0.005 0.483 1.0
O O91 1 0.953 0.334 0.151 1.0
[/CIF]
| true |
Ag2GePbS4 | 5.680462 | Ama2 | 40 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.234
_cell_length_b 6.234
_cell_length_c 10.180
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 112.788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GePbS4
_chemical_formula_sum 'Ag4 Ge2 Pb2 S8'
_cell_volume 364.725
_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
Ag Ag0 1 0.589 0.356 0.901 1.0
Ag Ag1 1 0.589 0.356 0.599 1.0
Ag Ag2 1 0.356 0.589 0.401 1.0
Ag Ag3 1 0.356 0.589 0.099 1.0
Ge Ge4 1 0.324 0.727 0.750 1.0
Ge Ge5 1 0.727 0.324 0.250 1.0
Pb Pb6 1 0.987 0.987 0.000 1.0
Pb Pb7 1 0.987 0.987 0.500 1.0
S S8 1 0.510 0.906 0.931 1.0
S S9 1 0.973 0.739 0.750 1.0
S S10 1 0.275 0.355 0.750 1.0
S S11 1 0.510 0.906 0.569 1.0
S S12 1 0.906 0.510 0.431 1.0
S S13 1 0.739 0.973 0.250 1.0
S S14 1 0.355 0.275 0.250 1.0
S S15 1 0.906 0.510 0.069 1.0
[/CIF]
| false |
Ba3BiSb | 4.316539 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.586
_cell_length_b 6.586
_cell_length_c 6.586
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiSb
_chemical_formula_sum 'Ba3 Bi1 Sb1'
_cell_volume 285.719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.500 0.500 1.0
Ba Ba1 1 0.500 0.000 0.500 1.0
Ba Ba2 1 0.500 0.500 0.000 1.0
Bi Bi3 1 0.500 0.500 0.500 1.0
Sb Sb4 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
K3Nb7O19 | 3.912657 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.589
_cell_length_b 14.456
_cell_length_c 19.465
_cell_angle_alpha 80.155
_cell_angle_beta 88.002
_cell_angle_gamma 84.938
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb7O19
_chemical_formula_sum 'K12 Nb28 O76'
_cell_volume 1819.204
_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 0.404 0.135 0.738 1.0
K K1 1 0.209 0.728 0.961 1.0
K K2 1 0.211 0.414 0.342 1.0
K K3 1 0.222 0.257 0.534 1.0
K K4 1 0.596 0.865 0.262 1.0
K K5 1 0.703 0.410 0.842 1.0
K K6 1 0.904 0.139 0.238 1.0
K K7 1 0.778 0.743 0.466 1.0
K K8 1 0.297 0.590 0.158 1.0
K K9 1 0.789 0.586 0.658 1.0
K K10 1 0.791 0.272 0.039 1.0
K K11 1 0.096 0.861 0.762 1.0
Nb Nb12 1 0.260 0.606 0.797 1.0
Nb Nb13 1 0.331 0.312 0.174 1.0
Nb Nb14 1 0.669 0.688 0.826 1.0
Nb Nb15 1 0.260 0.919 0.409 1.0
Nb Nb16 1 0.242 0.082 0.091 1.0
Nb Nb17 1 0.788 0.465 0.486 1.0
Nb Nb18 1 0.290 0.462 0.988 1.0
Nb Nb19 1 0.307 0.993 0.561 1.0
Nb Nb20 1 0.799 0.152 0.859 1.0
Nb Nb21 1 0.229 0.241 0.896 1.0
Nb Nb22 1 0.740 0.394 0.203 1.0
Nb Nb23 1 0.212 0.535 0.514 1.0
Nb Nb24 1 0.758 0.918 0.909 1.0
Nb Nb25 1 0.201 0.848 0.141 1.0
Nb Nb26 1 0.740 0.081 0.591 1.0
Nb Nb27 1 0.727 0.244 0.396 1.0
Nb Nb28 1 0.238 0.388 0.703 1.0
Nb Nb29 1 0.703 0.847 0.640 1.0
Nb Nb30 1 0.806 0.995 0.061 1.0
Nb Nb31 1 0.771 0.759 0.104 1.0
Nb Nb32 1 0.175 0.688 0.328 1.0
Nb Nb33 1 0.710 0.538 0.012 1.0
Nb Nb34 1 0.693 0.007 0.439 1.0
Nb Nb35 1 0.273 0.756 0.604 1.0
Nb Nb36 1 0.194 0.005 0.939 1.0
Nb Nb37 1 0.762 0.612 0.297 1.0
Nb Nb38 1 0.825 0.312 0.672 1.0
Nb Nb39 1 0.297 0.153 0.360 1.0
O O40 1 0.782 0.533 0.388 1.0
O O41 1 0.147 0.954 0.041 1.0
O O42 1 0.801 0.218 0.769 1.0
O O43 1 0.282 0.530 0.889 1.0
O O44 1 0.073 0.755 0.093 1.0
O O45 1 0.932 0.093 0.096 1.0
O O46 1 0.271 0.693 0.695 1.0
O O47 1 0.735 0.815 0.867 1.0
O O48 1 0.767 0.696 0.196 1.0
O O49 1 0.927 0.245 0.907 1.0
O O50 1 0.987 0.654 0.806 1.0
O O51 1 0.257 0.028 0.333 1.0
O O52 1 0.123 0.278 0.668 1.0
O O53 1 0.294 0.378 0.080 1.0
O O54 1 0.526 0.186 0.885 1.0
O O55 1 0.751 0.502 0.250 1.0
O O56 1 0.890 0.565 0.524 1.0
O O57 1 0.759 0.026 0.833 1.0
O O58 1 0.706 0.622 0.920 1.0
O O59 1 0.041 0.040 0.575 1.0
O O60 1 0.775 0.338 0.446 1.0
O O61 1 0.460 0.959 0.925 1.0
O O62 1 0.404 0.412 0.216 1.0
O O63 1 0.648 0.953 0.541 1.0
O O64 1 0.575 0.754 0.592 1.0
O O65 1 0.718 0.470 0.111 1.0
O O66 1 0.425 0.246 0.408 1.0
O O67 1 0.767 0.874 0.013 1.0
O O68 1 0.013 0.346 0.194 1.0
O O69 1 0.798 0.377 0.580 1.0
O O70 1 0.228 0.817 0.367 1.0
O O71 1 0.853 0.046 0.959 1.0
O O72 1 0.202 0.623 0.420 1.0
O O73 1 0.000 0.500 0.000 1.0
O O74 1 0.068 0.907 0.904 1.0
O O75 1 0.636 0.108 0.359 1.0
O O76 1 0.975 0.812 0.614 1.0
O O77 1 0.095 0.591 0.283 1.0
O O78 1 0.390 0.565 0.024 1.0
O O79 1 0.025 0.188 0.386 1.0
O O80 1 0.233 0.304 0.804 1.0
O O81 1 0.272 0.337 0.946 1.0
O O82 1 0.772 0.183 0.633 1.0
O O83 1 0.137 0.106 0.859 1.0
O O84 1 0.233 0.126 0.987 1.0
O O85 1 0.728 0.663 0.054 1.0
O O86 1 0.110 0.435 0.476 1.0
O O87 1 0.241 0.974 0.167 1.0
O O88 1 0.700 0.780 0.731 1.0
O O89 1 0.540 0.041 0.075 1.0
O O90 1 0.474 0.814 0.115 1.0
O O91 1 0.877 0.722 0.332 1.0
O O92 1 0.959 0.960 0.425 1.0
O O93 1 0.249 0.498 0.750 1.0
O O94 1 0.300 0.220 0.269 1.0
O O95 1 0.514 0.342 0.694 1.0
O O96 1 0.567 0.908 0.403 1.0
O O97 1 0.218 0.467 0.612 1.0
O O98 1 0.610 0.435 0.976 1.0
O O99 1 0.377 0.720 0.832 1.0
O O100 1 0.364 0.892 0.641 1.0
O O101 1 0.623 0.280 0.168 1.0
O O102 1 0.743 0.972 0.667 1.0
O O103 1 0.433 0.092 0.597 1.0
O O104 1 0.352 0.047 0.459 1.0
O O105 1 0.265 0.185 0.133 1.0
O O106 1 0.266 0.874 0.513 1.0
O O107 1 0.500 0.500 0.500 1.0
O O108 1 0.734 0.126 0.487 1.0
O O109 1 0.486 0.658 0.306 1.0
O O110 1 0.905 0.409 0.717 1.0
O O111 1 0.225 0.662 0.554 1.0
O O112 1 0.729 0.307 0.305 1.0
O O113 1 0.199 0.782 0.231 1.0
O O114 1 0.863 0.894 0.141 1.0
O O115 1 0.596 0.588 0.784 1.0
[/CIF]
| true |
Li7Mn2(CoO4)3 | 4.06286 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.616
_cell_length_b 6.616
_cell_length_c 5.020
_cell_angle_alpha 82.967
_cell_angle_beta 82.967
_cell_angle_gamma 83.902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Mn2(CoO4)3
_chemical_formula_sum 'Li7 Mn2 Co3 O12'
_cell_volume 215.496
_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 0.743 0.742 0.752 1.0
Li Li1 1 0.420 0.095 0.741 1.0
Li Li2 1 0.092 0.417 0.751 1.0
Li Li3 1 0.258 0.257 0.248 1.0
Li Li4 1 0.905 0.580 0.259 1.0
Li Li5 1 0.583 0.908 0.249 1.0
Li Li6 1 0.500 0.500 0.500 1.0
Mn Mn7 1 0.999 0.001 0.000 1.0
Mn Mn8 1 0.167 0.833 0.500 1.0
Co Co9 1 0.662 0.338 0.000 1.0
Co Co10 1 0.344 0.656 0.000 1.0
Co Co11 1 0.819 0.181 0.500 1.0
O O12 1 0.115 0.104 0.640 1.0
O O13 1 0.798 0.440 0.638 1.0
O O14 1 0.428 0.793 0.637 1.0
O O15 1 0.620 0.618 0.114 1.0
O O16 1 0.268 0.954 0.142 1.0
O O17 1 0.958 0.270 0.124 1.0
O O18 1 0.382 0.380 0.886 1.0
O O19 1 0.046 0.732 0.858 1.0
O O20 1 0.730 0.042 0.876 1.0
O O21 1 0.896 0.885 0.360 1.0
O O22 1 0.560 0.202 0.362 1.0
O O23 1 0.207 0.572 0.363 1.0
[/CIF]
| false |
MnCdTe2 | 5.203795 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.880
_cell_length_b 7.880
_cell_length_c 7.880
_cell_angle_alpha 33.790
_cell_angle_beta 33.790
_cell_angle_gamma 33.789
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdTe2
_chemical_formula_sum 'Mn1 Cd1 Te2'
_cell_volume 134.836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.499 0.499 0.499 1.0
Cd Cd1 1 0.001 0.001 0.001 1.0
Te Te2 1 0.128 0.128 0.128 1.0
Te Te3 1 0.622 0.622 0.622 1.0
[/CIF]
| false |
CaNiF4 | 3.763995 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.517
_cell_length_b 6.517
_cell_length_c 6.517
_cell_angle_alpha 131.010
_cell_angle_beta 131.010
_cell_angle_gamma 71.797
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNiF4
_chemical_formula_sum 'Ca2 Ni2 F8'
_cell_volume 154.200
_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 0.250 0.250 0.000 1.0
Ca Ca1 1 0.750 0.750 0.000 1.0
Ni Ni2 1 0.500 0.000 0.500 1.0
Ni Ni3 1 0.000 0.500 0.500 1.0
F F4 1 0.429 0.929 0.117 1.0
F F5 1 0.181 0.681 0.124 1.0
F F6 1 0.571 0.071 0.883 1.0
F F7 1 0.071 0.188 0.500 1.0
F F8 1 0.812 0.312 0.883 1.0
F F9 1 0.312 0.429 0.500 1.0
F F10 1 0.929 0.812 0.500 1.0
F F11 1 0.688 0.571 0.500 1.0
[/CIF]
| false |
ReN | 16.066507 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.082
_cell_length_b 3.082
_cell_length_c 3.082
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN
_chemical_formula_sum 'Re1 N1'
_cell_volume 20.693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.000 0.000 0.000 1.0
N N1 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
V2FeO6 | 3.52175 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.681
_cell_length_b 6.681
_cell_length_c 5.755
_cell_angle_alpha 74.955
_cell_angle_beta 105.059
_cell_angle_gamma 96.280
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeO6
_chemical_formula_sum 'V4 Fe2 O12'
_cell_volume 239.267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.205 0.610 0.756 1.0
V V1 1 0.390 0.795 0.255 1.0
V V2 1 0.610 0.205 0.744 1.0
V V3 1 0.795 0.390 0.244 1.0
Fe Fe4 1 0.085 0.084 0.750 1.0
Fe Fe5 1 0.915 0.916 0.250 1.0
O O6 1 0.037 0.808 0.639 1.0
O O7 1 0.085 0.374 0.770 1.0
O O8 1 0.192 0.963 0.139 1.0
O O9 1 0.374 0.650 0.554 1.0
O O10 1 0.374 0.085 0.730 1.0
O O11 1 0.350 0.626 0.054 1.0
O O12 1 0.650 0.374 0.946 1.0
O O13 1 0.626 0.915 0.270 1.0
O O14 1 0.626 0.350 0.446 1.0
O O15 1 0.808 0.037 0.861 1.0
O O16 1 0.915 0.626 0.230 1.0
O O17 1 0.963 0.192 0.361 1.0
[/CIF]
| false |
BaMg14CdO16 | 3.99304 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.800
_cell_length_b 8.800
_cell_length_c 4.543
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14CdO16
_chemical_formula_sum 'Ba1 Mg14 Cd1 O16'
_cell_volume 351.815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.000 0.000 1.0
Mg Mg1 1 0.000 0.500 0.000 1.0
Mg Mg2 1 0.500 0.000 0.000 1.0
Mg Mg3 1 0.000 0.264 0.500 1.0
Mg Mg4 1 0.000 0.736 0.500 1.0
Mg Mg5 1 0.500 0.247 0.500 1.0
Mg Mg6 1 0.500 0.753 0.500 1.0
Mg Mg7 1 0.264 0.000 0.500 1.0
Mg Mg8 1 0.247 0.500 0.500 1.0
Mg Mg9 1 0.736 0.000 0.500 1.0
Mg Mg10 1 0.753 0.500 0.500 1.0
Mg Mg11 1 0.256 0.256 0.000 1.0
Mg Mg12 1 0.256 0.744 0.000 1.0
Mg Mg13 1 0.744 0.256 0.000 1.0
Mg Mg14 1 0.744 0.744 0.000 1.0
Cd Cd15 1 0.500 0.500 0.000 1.0
O O16 1 0.279 0.000 0.000 1.0
O O17 1 0.241 0.500 0.000 1.0
O O18 1 0.721 0.000 0.000 1.0
O O19 1 0.759 0.500 0.000 1.0
O O20 1 0.251 0.251 0.500 1.0
O O21 1 0.251 0.749 0.500 1.0
O O22 1 0.749 0.251 0.500 1.0
O O23 1 0.749 0.749 0.500 1.0
O O24 1 0.000 0.000 0.500 1.0
O O25 1 0.000 0.500 0.500 1.0
O O26 1 0.500 0.000 0.500 1.0
O O27 1 0.500 0.500 0.500 1.0
O O28 1 0.000 0.279 0.000 1.0
O O29 1 0.000 0.721 0.000 1.0
O O30 1 0.500 0.241 0.000 1.0
O O31 1 0.500 0.759 0.000 1.0
[/CIF]
| false |
P2SeO3 | 2.486761 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.833
_cell_length_b 11.944
_cell_length_c 12.366
_cell_angle_alpha 89.664
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2SeO3
_chemical_formula_sum 'P16 Se8 O24'
_cell_volume 1009.137
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.746 0.132 0.924 1.0
P P1 1 0.359 0.654 0.479 1.0
P P2 1 0.141 0.654 0.979 1.0
P P3 1 0.641 0.346 0.521 1.0
P P4 1 0.533 0.211 0.115 1.0
P P5 1 0.033 0.789 0.385 1.0
P P6 1 0.467 0.789 0.885 1.0
P P7 1 0.967 0.211 0.615 1.0
P P8 1 0.488 0.322 0.904 1.0
P P9 1 0.988 0.678 0.596 1.0
P P10 1 0.512 0.678 0.096 1.0
P P11 1 0.012 0.322 0.404 1.0
P P12 1 0.754 0.132 0.424 1.0
P P13 1 0.246 0.868 0.576 1.0
P P14 1 0.254 0.868 0.076 1.0
P P15 1 0.859 0.346 0.021 1.0
Se Se16 1 0.848 0.995 0.843 1.0
Se Se17 1 0.348 0.005 0.657 1.0
Se Se18 1 0.152 0.005 0.157 1.0
Se Se19 1 0.652 0.995 0.343 1.0
Se Se20 1 0.296 0.403 0.803 1.0
Se Se21 1 0.796 0.597 0.697 1.0
Se Se22 1 0.704 0.597 0.197 1.0
Se Se23 1 0.204 0.403 0.303 1.0
O O24 1 0.725 0.296 0.122 1.0
O O25 1 0.225 0.704 0.378 1.0
O O26 1 0.275 0.704 0.878 1.0
O O27 1 0.775 0.296 0.622 1.0
O O28 1 0.908 0.225 0.956 1.0
O O29 1 0.408 0.775 0.544 1.0
O O30 1 0.092 0.775 0.044 1.0
O O31 1 0.592 0.225 0.456 1.0
O O32 1 0.402 0.279 0.019 1.0
O O33 1 0.902 0.721 0.481 1.0
O O34 1 0.598 0.721 0.981 1.0
O O35 1 0.098 0.279 0.519 1.0
O O36 1 0.679 0.394 0.939 1.0
O O37 1 0.179 0.606 0.561 1.0
O O38 1 0.321 0.606 0.061 1.0
O O39 1 0.821 0.394 0.439 1.0
O O40 1 0.586 0.207 0.856 1.0
O O41 1 0.086 0.793 0.644 1.0
O O42 1 0.414 0.793 0.144 1.0
O O43 1 0.869 0.110 0.537 1.0
O O44 1 0.631 0.110 0.037 1.0
O O45 1 0.131 0.890 0.463 1.0
O O46 1 0.369 0.890 0.963 1.0
O O47 1 0.914 0.207 0.356 1.0
[/CIF]
| false |
Na3La2Ta2SiP5O24 | 3.693621 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.281
_cell_length_b 9.252
_cell_length_c 23.153
_cell_angle_alpha 90.002
_cell_angle_beta 90.096
_cell_angle_gamma 120.067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3La2Ta2SiP5O24
_chemical_formula_sum 'Na9 La6 Ta6 Si3 P15 O72'
_cell_volume 1720.434
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.344 0.986 0.753 1.0
Na Na1 1 0.676 0.986 0.587 1.0
Na Na2 1 0.687 0.696 0.081 1.0
Na Na3 1 0.029 0.999 0.500 1.0
Na Na4 1 0.021 0.005 0.999 1.0
Na Na5 1 0.681 0.355 0.833 1.0
Na Na6 1 0.662 0.331 0.331 1.0
Na Na7 1 0.324 0.667 0.167 1.0
Na Na8 1 0.331 0.643 0.667 1.0
La La9 1 0.002 0.996 0.647 1.0
La La10 1 0.011 0.010 0.148 1.0
La La11 1 0.667 0.328 0.978 1.0
La La12 1 0.662 0.335 0.476 1.0
La La13 1 0.336 0.667 0.311 1.0
La La14 1 0.340 0.662 0.815 1.0
Ta Ta15 1 0.000 0.000 0.352 1.0
Ta Ta16 1 0.992 0.998 0.852 1.0
Ta Ta17 1 0.669 0.333 0.684 1.0
Ta Ta18 1 0.671 0.334 0.186 1.0
Ta Ta19 1 0.326 0.668 0.018 1.0
Ta Ta20 1 0.330 0.666 0.518 1.0
Si Si21 1 0.711 0.020 0.746 1.0
Si Si22 1 0.375 0.026 0.582 1.0
Si Si23 1 0.967 0.618 0.083 1.0
P P24 1 0.309 0.027 0.252 1.0
P P25 1 0.721 0.694 0.248 1.0
P P26 1 0.972 0.282 0.252 1.0
P P27 1 0.308 0.284 0.751 1.0
P P28 1 0.978 0.695 0.753 1.0
P P29 1 0.968 0.357 0.583 1.0
P P30 1 0.641 0.615 0.584 1.0
P P31 1 0.641 0.026 0.085 1.0
P P32 1 0.386 0.359 0.084 1.0
P P33 1 0.644 0.691 0.919 1.0
P P34 1 0.053 0.358 0.917 1.0
P P35 1 0.305 0.947 0.914 1.0
P P36 1 0.642 0.947 0.418 1.0
P P37 1 0.305 0.360 0.416 1.0
P P38 1 0.056 0.695 0.416 1.0
O O39 1 0.198 0.038 0.304 1.0
O O40 1 0.842 0.804 0.300 1.0
O O41 1 0.961 0.161 0.304 1.0
O O42 1 0.204 0.163 0.804 1.0
O O43 1 0.964 0.802 0.806 1.0
O O44 1 0.843 0.031 0.803 1.0
O O45 1 0.773 0.989 0.686 1.0
O O46 1 0.215 0.210 0.696 1.0
O O47 1 0.021 0.801 0.700 1.0
O O48 1 0.786 0.781 0.191 1.0
O O49 1 0.996 0.216 0.196 1.0
O O50 1 0.213 0.997 0.196 1.0
O O51 1 0.869 0.377 0.637 1.0
O O52 1 0.505 0.138 0.641 1.0
O O53 1 0.631 0.502 0.638 1.0
O O54 1 0.858 0.487 0.140 1.0
O O55 1 0.626 0.129 0.138 1.0
O O56 1 0.505 0.373 0.137 1.0
O O57 1 0.457 0.332 0.029 1.0
O O58 1 0.850 0.541 0.029 1.0
O O59 1 0.676 0.125 0.031 1.0
O O60 1 0.471 0.131 0.528 1.0
O O61 1 0.676 0.549 0.530 1.0
O O62 1 0.865 0.326 0.530 1.0
O O63 1 0.547 0.706 0.974 1.0
O O64 1 0.174 0.466 0.970 1.0
O O65 1 0.299 0.824 0.966 1.0
O O66 1 0.540 0.830 0.472 1.0
O O67 1 0.292 0.463 0.470 1.0
O O68 1 0.174 0.706 0.470 1.0
O O69 1 0.129 0.670 0.362 1.0
O O70 1 0.540 0.873 0.364 1.0
O O71 1 0.328 0.455 0.361 1.0
O O72 1 0.120 0.454 0.862 1.0
O O73 1 0.327 0.881 0.858 1.0
O O74 1 0.550 0.672 0.864 1.0
O O75 1 0.053 0.865 0.410 1.0
O O76 1 0.813 0.946 0.409 1.0
O O77 1 0.135 0.186 0.410 1.0
O O78 1 0.054 0.187 0.911 1.0
O O79 1 0.136 0.948 0.913 1.0
O O80 1 0.818 0.863 0.912 1.0
O O81 1 0.993 0.208 0.592 1.0
O O82 1 0.187 0.983 0.584 1.0
O O83 1 0.773 0.799 0.590 1.0
O O84 1 0.995 0.804 0.089 1.0
O O85 1 0.774 0.976 0.094 1.0
O O86 1 0.205 0.224 0.090 1.0
O O87 1 0.714 0.204 0.741 1.0
O O88 1 0.479 0.283 0.747 1.0
O O89 1 0.809 0.528 0.746 1.0
O O90 1 0.716 0.520 0.245 1.0
O O91 1 0.799 0.280 0.246 1.0
O O92 1 0.478 0.198 0.246 1.0
O O93 1 0.683 0.551 0.923 1.0
O O94 1 0.874 0.316 0.925 1.0
O O95 1 0.448 0.123 0.923 1.0
O O96 1 0.685 0.126 0.425 1.0
O O97 1 0.443 0.320 0.422 1.0
O O98 1 0.878 0.556 0.424 1.0
O O99 1 0.392 0.534 0.079 1.0
O O100 1 0.150 0.625 0.072 1.0
O O101 1 0.471 0.853 0.077 1.0
O O102 1 0.380 0.844 0.575 1.0
O O103 1 0.469 0.613 0.577 1.0
O O104 1 0.143 0.521 0.576 1.0
O O105 1 0.347 0.887 0.260 1.0
O O106 1 0.543 0.657 0.256 1.0
O O107 1 0.109 0.461 0.259 1.0
O O108 1 0.345 0.462 0.756 1.0
O O109 1 0.122 0.664 0.763 1.0
O O110 1 0.517 0.882 0.755 1.0
[/CIF]
| true |
LaB4 | 5.392532 | P4/mbm | 127 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.188
_cell_length_b 7.320
_cell_length_c 7.320
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB4
_chemical_formula_sum 'La4 B16'
_cell_volume 224.359
_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 0.000 0.684 0.184 1.0
La La1 1 0.000 0.816 0.684 1.0
La La2 1 0.000 0.184 0.316 1.0
La La3 1 0.000 0.316 0.816 1.0
B B4 1 0.500 0.461 0.327 1.0
B B5 1 0.500 0.539 0.673 1.0
B B6 1 0.500 0.327 0.539 1.0
B B7 1 0.500 0.673 0.461 1.0
B B8 1 0.206 0.000 0.000 1.0
B B9 1 0.794 0.500 0.500 1.0
B B10 1 0.794 0.000 0.000 1.0
B B11 1 0.206 0.500 0.500 1.0
B B12 1 0.500 0.089 0.589 1.0
B B13 1 0.500 0.411 0.089 1.0
B B14 1 0.500 0.589 0.911 1.0
B B15 1 0.500 0.911 0.411 1.0
B B16 1 0.500 0.173 0.039 1.0
B B17 1 0.500 0.961 0.173 1.0
B B18 1 0.500 0.039 0.827 1.0
B B19 1 0.500 0.827 0.961 1.0
[/CIF]
| false |
BeSiN2 | 3.242156 | I-42d | 122 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.053
_cell_length_b 4.053
_cell_length_c 4.969
_cell_angle_alpha 114.068
_cell_angle_beta 114.068
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiN2
_chemical_formula_sum 'Be2 Si2 N4'
_cell_volume 66.696
_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
Be Be0 1 0.000 0.000 0.000 1.0
Be Be1 1 0.250 0.750 0.500 1.0
Si Si2 1 0.500 0.500 0.000 1.0
Si Si3 1 0.750 0.250 0.500 1.0
N N4 1 0.381 0.375 0.250 1.0
N N5 1 0.869 0.875 0.250 1.0
N N6 1 0.125 0.619 0.750 1.0
N N7 1 0.625 0.131 0.750 1.0
[/CIF]
| false |
SbCNCl5 | 2.25284 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.416
_cell_length_b 11.427
_cell_length_c 13.074
_cell_angle_alpha 88.768
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbCNCl5
_chemical_formula_sum 'Sb4 C4 N4 Cl20'
_cell_volume 958.338
_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
Sb Sb0 1 0.976 0.734 0.366 1.0
Sb Sb1 1 0.024 0.266 0.634 1.0
Sb Sb2 1 0.476 0.266 0.134 1.0
Sb Sb3 1 0.524 0.734 0.866 1.0
C C4 1 0.077 0.036 0.018 1.0
C C5 1 0.923 0.964 0.982 1.0
C C6 1 0.577 0.964 0.482 1.0
C C7 1 0.423 0.036 0.518 1.0
N N8 1 0.294 0.098 0.547 1.0
N N9 1 0.206 0.098 0.047 1.0
N N10 1 0.794 0.902 0.953 1.0
N N11 1 0.706 0.902 0.453 1.0
Cl Cl12 1 0.155 0.757 0.524 1.0
Cl Cl13 1 0.262 0.390 0.546 1.0
Cl Cl14 1 0.345 0.757 0.024 1.0
Cl Cl15 1 0.145 0.907 0.305 1.0
Cl Cl16 1 0.645 0.093 0.195 1.0
Cl Cl17 1 0.811 0.405 0.708 1.0
Cl Cl18 1 0.311 0.595 0.792 1.0
Cl Cl19 1 0.845 0.243 0.476 1.0
Cl Cl20 1 0.762 0.610 0.954 1.0
Cl Cl21 1 0.731 0.759 0.233 1.0
Cl Cl22 1 0.655 0.243 0.976 1.0
Cl Cl23 1 0.689 0.405 0.208 1.0
Cl Cl24 1 0.269 0.241 0.767 1.0
Cl Cl25 1 0.738 0.610 0.454 1.0
Cl Cl26 1 0.189 0.595 0.292 1.0
Cl Cl27 1 0.231 0.241 0.267 1.0
Cl Cl28 1 0.855 0.093 0.695 1.0
Cl Cl29 1 0.769 0.759 0.733 1.0
Cl Cl30 1 0.355 0.907 0.805 1.0
Cl Cl31 1 0.238 0.390 0.046 1.0
[/CIF]
| false |
LiMnP2O7 | 2.762042 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.355
_cell_length_b 5.050
_cell_length_c 9.616
_cell_angle_alpha 60.991
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnP2O7
_chemical_formula_sum 'Li4 Mn4 P8 O28'
_cell_volume 567.105
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.625 0.993 0.658 1.0
Li Li1 1 0.375 0.007 0.342 1.0
Li Li2 1 0.875 0.993 0.158 1.0
Li Li3 1 0.125 0.007 0.842 1.0
Mn Mn4 1 0.836 0.045 0.754 1.0
Mn Mn5 1 0.164 0.955 0.246 1.0
Mn Mn6 1 0.336 0.955 0.746 1.0
Mn Mn7 1 0.664 0.045 0.254 1.0
P P8 1 0.324 0.269 0.962 1.0
P P9 1 0.030 0.483 0.225 1.0
P P10 1 0.176 0.269 0.462 1.0
P P11 1 0.676 0.731 0.038 1.0
P P12 1 0.824 0.731 0.538 1.0
P P13 1 0.470 0.483 0.725 1.0
P P14 1 0.970 0.517 0.775 1.0
P P15 1 0.530 0.517 0.275 1.0
O O16 1 0.689 0.954 0.863 1.0
O O17 1 0.058 0.318 0.417 1.0
O O18 1 0.723 0.847 0.146 1.0
O O19 1 0.189 0.046 0.637 1.0
O O20 1 0.425 0.401 0.296 1.0
O O21 1 0.890 0.261 0.858 1.0
O O22 1 0.390 0.739 0.642 1.0
O O23 1 0.047 0.231 0.178 1.0
O O24 1 0.610 0.261 0.358 1.0
O O25 1 0.777 0.847 0.646 1.0
O O26 1 0.575 0.599 0.704 1.0
O O27 1 0.282 0.582 0.920 1.0
O O28 1 0.953 0.769 0.822 1.0
O O29 1 0.925 0.599 0.204 1.0
O O30 1 0.223 0.153 0.354 1.0
O O31 1 0.110 0.739 0.142 1.0
O O32 1 0.277 0.153 0.854 1.0
O O33 1 0.811 0.954 0.363 1.0
O O34 1 0.547 0.769 0.322 1.0
O O35 1 0.311 0.046 0.137 1.0
O O36 1 0.453 0.231 0.678 1.0
O O37 1 0.942 0.682 0.583 1.0
O O38 1 0.075 0.401 0.796 1.0
O O39 1 0.718 0.418 0.080 1.0
O O40 1 0.218 0.582 0.420 1.0
O O41 1 0.782 0.418 0.580 1.0
O O42 1 0.558 0.682 0.083 1.0
O O43 1 0.442 0.318 0.917 1.0
[/CIF]
| false |
CrPSe3 | 4.5496 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.347
_cell_length_b 6.347
_cell_length_c 7.012
_cell_angle_alpha 81.340
_cell_angle_beta 81.340
_cell_angle_gamma 119.916
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPSe3
_chemical_formula_sum 'Cr2 P2 Se6'
_cell_volume 233.481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.667 0.333 0.000 1.0
Cr Cr1 1 0.333 0.667 0.000 1.0
P P2 1 0.057 0.057 0.832 1.0
P P3 1 0.943 0.943 0.168 1.0
Se Se4 1 0.712 0.712 0.771 1.0
Se Se5 1 0.288 0.288 0.229 1.0
Se Se6 1 0.076 0.440 0.771 1.0
Se Se7 1 0.440 0.076 0.771 1.0
Se Se8 1 0.924 0.560 0.229 1.0
Se Se9 1 0.560 0.924 0.229 1.0
[/CIF]
| false |
MnZn2IrO6 | 7.364594 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.178
_cell_length_b 5.170
_cell_length_c 9.487
_cell_angle_alpha 57.307
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn2IrO6
_chemical_formula_sum 'Mn2 Zn4 Ir2 O12'
_cell_volume 213.737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.500 0.000 0.000 1.0
Mn Mn1 1 0.000 0.000 0.500 1.0
Zn Zn2 1 0.968 0.251 0.754 1.0
Zn Zn3 1 0.468 0.749 0.746 1.0
Zn Zn4 1 0.532 0.251 0.254 1.0
Zn Zn5 1 0.032 0.749 0.246 1.0
Ir Ir6 1 0.500 0.500 0.500 1.0
Ir Ir7 1 0.000 0.500 0.000 1.0
O O8 1 0.409 0.611 0.268 1.0
O O9 1 0.177 0.888 0.938 1.0
O O10 1 0.178 0.254 0.574 1.0
O O11 1 0.678 0.746 0.926 1.0
O O12 1 0.677 0.112 0.562 1.0
O O13 1 0.909 0.389 0.232 1.0
O O14 1 0.091 0.611 0.768 1.0
O O15 1 0.323 0.888 0.438 1.0
O O16 1 0.322 0.254 0.074 1.0
O O17 1 0.823 0.112 0.062 1.0
O O18 1 0.822 0.746 0.426 1.0
O O19 1 0.591 0.389 0.732 1.0
[/CIF]
| false |
MnVS2 | 4.316515 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.682
_cell_length_b 3.682
_cell_length_c 5.962
_cell_angle_alpha 72.015
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVS2
_chemical_formula_sum 'Mn1 V1 S2'
_cell_volume 65.402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.000 0.000 0.000 1.0
V V1 1 0.500 0.000 0.500 1.0
S S2 1 0.246 0.492 0.262 1.0
S S3 1 0.754 0.508 0.738 1.0
[/CIF]
| false |
End of preview. Expand
in Dataset Viewer.
- Downloads last month
- 0