Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | ScH16C3S3O17F9 | data_[Sc2H32C6S6O34F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [12.7242]
_cell_length_b [8.4650]
_cell_length_c [12.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScH16C3S3O17F9]
_chemical_formula_sum '[Sc2 H32 C6 S6 O34 F18]'
_cell_volume [1200.3177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.3336 0.5000 0.6675 1
Sc Sc1 1 0.6545 0.0000 0.3355 1
H H2 2 0.1064 0.4062 0.4389 1
H H3 2 0.1223 0.3289 0.6407 1
H H4 2 0.2353 0.2113 0.7096 1
H H5 2 0.2898 0.2103 0.5262 1
H H6 2 0.3302 0.4062 0.8923 1
H H7 2 0.3593 0.3290 0.4836 1
H H8 2 0.4312 0.0940 0.3317 1
H H9 2 0.4744 0.2108 0.7653 1
H H10 2 0.4803 0.1631 0.1174 1
H H11 2 0.5182 0.3294 0.8772 1
H H12 2 0.5315 0.2807 0.2300 1
H H13 2 0.5621 0.4065 0.6720 1
H H14 2 0.6452 0.1643 0.5223 1
H H15 2 0.7191 0.2770 0.4794 1
H H16 2 0.7604 0.2652 0.2910 1
H H17 2 0.8751 0.1532 0.3598 1
C C18 1 0.0748 0.0000 0.2461 1
C C19 1 0.1704 0.0000 0.9250 1
C C20 1 0.2466 0.5000 0.1704 1
C C21 1 0.7540 0.0000 0.8284 1
C C22 1 0.8286 0.5000 0.0758 1
C C23 1 0.9237 0.5000 0.7527 1
S S24 1 0.0849 0.0000 0.3967 1
S S25 1 0.3117 0.0000 0.9146 1
S S26 1 0.3987 0.5000 0.3090 1
S S27 1 0.6031 0.0000 0.6882 1
S S28 1 0.6872 0.5000 0.0863 1
S S29 1 0.9133 0.5000 0.6019 1
O O30 2 0.0231 0.1454 0.3977 1
O O31 2 0.2091 0.3119 0.6664 1
O O32 2 0.3342 0.3106 0.5442 1
O O33 2 0.3737 0.1456 0.9765 1
O O34 2 0.3991 0.3539 0.3700 1
O O35 2 0.4585 0.3131 0.7908 1
O O36 2 0.5425 0.1756 0.2042 1
O O37 2 0.6032 0.1458 0.6266 1
O O38 2 0.6262 0.3544 0.0260 1
O O39 2 0.6780 0.1743 0.4660 1
O O40 2 0.7864 0.1615 0.3298 1
O O41 2 0.9732 0.3541 0.6005 1
O O42 1 0.1380 0.5000 0.4889 1
O O43 1 0.2152 0.0000 0.4820 1
O O44 1 0.2705 0.0000 0.7863 1
O O45 1 0.3511 0.5000 0.8626 1
O O46 1 0.4821 0.0000 0.3531 1
O O47 1 0.4853 0.5000 0.2645 1
O O48 1 0.5108 0.5000 0.6443 1
O O49 1 0.5150 0.0000 0.7300 1
O O50 1 0.7313 0.5000 0.2165 1
O O51 1 0.7817 0.5000 0.5163 1
F F52 2 0.1042 0.1297 0.8708 1
F F53 2 0.1311 0.1296 0.2351 1
F F54 2 0.2345 0.3703 0.1036 1
F F55 2 0.7648 0.1297 0.8943 1
F F56 2 0.8686 0.3705 0.7653 1
F F57 2 0.8963 0.3705 0.1304 1
F F58 1 0.0410 0.5000 0.8414 1
F F59 1 0.1574 0.5000 0.1988 1
F F60 1 0.1983 0.0000 0.0418 1
F F61 1 0.8018 0.5000 0.9595 1
F F62 1 0.8440 0.0000 0.8011 1
F F63 1 0.9586 0.0000 0.1572 1
] | 3.935 | 0.169 | 0.6137 | 0.1378 |
MP | K2HoPCO7 | data_[K4Ho2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8051]
_cell_length_b [7.1336]
_cell_length_c [9.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2HoPCO7]
_chemical_formula_sum '[K4 Ho2 P2 C2 O14]'
_cell_volume [410.3680]
_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 4 0.2455 0.5119 0.2249 1
Ho Ho1 2 0.2226 0.7500 0.6346 1
P P2 2 0.2886 0.2500 0.5706 1
C C3 2 0.2704 0.7500 0.9108 1
O O4 4 0.2309 0.0696 0.6497 1
O O5 2 0.0650 0.7500 0.8483 1
O O6 2 0.1474 0.2500 0.4324 1
O O7 2 0.3011 0.7500 0.0365 1
O O8 2 0.4453 0.7500 0.8275 1
O O9 2 0.4477 0.7500 0.4584 1
] | 4.618 | 0.024 | 0.6533 | 0.0305 |
MP | Li2La3Nd(SbO6)2 | data_[Li2La3Nd1Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6510]
_cell_length_b [5.7850]
_cell_length_c [8.0721]
_cell_angle_alpha [90.0061]
_cell_angle_beta [90.3819]
_cell_angle_gamma [90.1632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2La3Nd(SbO6)2]
_chemical_formula_sum '[Li2 La3 Nd1 Sb2 O12]'
_cell_volume [263.8803]
_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 0.5010 1.0000 0.4986 1
Li Li1 1 0.9992 0.4990 0.0013 1
La La2 1 0.4872 0.4541 0.2512 1
La La3 1 0.5139 0.5459 0.7486 1
La La4 1 0.9873 0.0438 0.7507 1
Nd Nd5 1 0.0166 0.9468 0.2479 1
Sb Sb6 1 0.5013 0.0003 0.0016 1
Sb Sb7 1 0.9988 0.4996 0.4983 1
O O8 1 0.0970 0.4678 0.7378 1
O O9 1 0.1897 0.2155 0.4436 1
O O10 1 0.2163 0.1949 0.0529 1
O O11 1 0.2804 0.6999 0.4489 1
O O12 1 0.3027 0.7206 0.0568 1
O O13 1 0.4039 0.9685 0.7624 1
O O14 1 0.6060 0.0325 0.2392 1
O O15 1 0.6924 0.2845 0.9465 1
O O16 1 0.7141 0.3039 0.5483 1
O O17 1 0.7833 0.8032 0.9524 1
O O18 1 0.8059 0.7820 0.5528 1
O O19 1 0.9029 0.5372 0.2601 1
] | 3.925 | 0.005 | 0.6131 | 0.0088 |
MP | TaVO4 | data_[Ta4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.7025]
_cell_length_b [6.7025]
_cell_length_c [6.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TaVO4]
_chemical_formula_sum '[Ta4 V4 O16]'
_cell_volume [276.8715]
_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
[
Ta Ta0 4 0.0000 0.0000 0.2597 1
V V1 4 0.0000 0.0000 0.7488 1
O O2 8 0.0000 0.3004 0.7396 1
O O3 8 0.0000 0.3019 0.2561 1
] | 1.828 | 0.0 | 0.4355 | 0.0 |
MP | NaYO2 | data_[Na8Y8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6899]
_cell_length_b [13.3218]
_cell_length_c [5.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaYO2]
_chemical_formula_sum '[Na8 Y8 O16]'
_cell_volume [449.6288]
_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
[
Na Na0 4 0.0000 0.0559 0.7500 1
Na Na1 4 0.0000 0.1808 0.2500 1
Y Y2 4 0.0000 0.3068 0.7500 1
Y Y3 4 0.0000 0.4330 0.2500 1
O O4 8 0.2059 0.4365 0.7063 1
O O5 8 0.2287 0.3120 0.2080 1
] | 4.132 | 0.0 | 0.6257 | 0.0 |
MP | KPH3O3F | data_[K4P4H12O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5370]
_cell_length_b [10.9456]
_cell_length_c [7.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O3F]
_chemical_formula_sum '[K4 P4 H12 O12 F4]'
_cell_volume [466.5787]
_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 4 0.0652 0.1793 0.9499 1
P P1 4 0.4044 0.0475 0.7062 1
H H2 4 0.2831 0.0396 0.3793 1
H H3 4 0.2850 0.5525 0.2271 1
H H4 4 0.4103 0.7214 0.5507 1
O O5 4 0.2346 0.0804 0.4688 1
O O6 4 0.3338 0.5105 0.7223 1
O O7 4 0.3844 0.1562 0.8185 1
F F8 4 0.2492 0.7271 0.9512 1
] | 6.643 | 0.01 | 0.7449 | 0.0152 |
MP | LiSbO3 | data_[Li4Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0207]
_cell_length_b [6.0207]
_cell_length_c [6.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiSbO3]
_chemical_formula_sum '[Li4 Sb4 O12]'
_cell_volume [218.2438]
_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 4 0.1281 0.3719 0.6281 1
Sb Sb1 4 0.0921 0.9079 0.4079 1
O O2 12 0.0150 0.7230 0.1376 1
] | 1.45 | 0.089 | 0.3867 | 0.0849 |
MP | CsV2SbO8 | data_[Cs4V8Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7099]
_cell_length_b [17.1055]
_cell_length_c [10.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsV2SbO8]
_chemical_formula_sum '[Cs4 V8 Sb4 O32]'
_cell_volume [847.4342]
_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
[
Cs Cs0 4 0.2668 0.2179 0.0044 1
V V1 4 0.0952 0.5748 0.3643 1
V V2 4 0.2031 0.6070 0.9583 1
Sb Sb3 4 0.4826 0.0475 0.7412 1
O O4 4 0.0196 0.6561 0.2640 1
O O5 4 0.1693 0.1246 0.6497 1
O O6 4 0.2167 0.0330 0.1665 1
O O7 4 0.2767 0.5096 0.3185 1
O O8 4 0.2883 0.5141 0.0450 1
O O9 4 0.3163 0.6071 0.5617 1
O O10 4 0.3305 0.6150 0.8332 1
O O11 4 0.3422 0.6790 0.0831 1
] | 2.704 | 0.0 | 0.5238 | 0.0 |
MP | Mg4Mn9O13 | data_[Mg12Mn27O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1385]
_cell_length_b [3.1385]
_cell_length_c [100.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg4Mn9O13]
_chemical_formula_sum '[Mg12 Mn27 O39]'
_cell_volume [855.4646]
_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
[
Mg Mg0 3 0.0000 0.0000 0.1541 1
Mg Mg1 3 0.0000 0.0000 0.2312 1
Mg Mg2 3 0.0000 0.0000 0.3068 1
Mg Mg3 3 0.0000 0.0000 0.6156 1
Mn Mn4 3 0.0000 0.0000 0.0771 1
Mn Mn5 3 0.0000 0.0000 0.3844 1
Mn Mn6 3 0.0000 0.0000 0.4624 1
Mn Mn7 3 0.0000 0.0000 0.5391 1
Mn Mn8 3 0.0000 0.0000 0.6917 1
Mn Mn9 3 0.0000 0.0000 0.7697 1
Mn Mn10 3 0.0000 0.0000 0.8459 1
Mn Mn11 3 0.0000 0.0000 0.9235 1
Mn Mn12 3 0.0000 0.0000 0.9987 1
O O13 3 0.0000 0.0000 0.0381 1
O O14 3 0.0000 0.0000 0.1160 1
O O15 3 0.0000 0.0000 0.1924 1
O O16 3 0.0000 0.0000 0.2703 1
O O17 3 0.0000 0.0000 0.3452 1
O O18 3 0.0000 0.0000 0.4234 1
O O19 3 0.0000 0.0000 0.4992 1
O O20 3 0.0000 0.0000 0.5766 1
O O21 3 0.0000 0.0000 0.6520 1
O O22 3 0.0000 0.0000 0.7308 1
O O23 3 0.0000 0.0000 0.8089 1
O O24 3 0.0000 0.0000 0.8859 1
O O25 3 0.0000 0.0000 0.9612 1
] | 0.556 | 0.073 | 0.2197 | 0.0729 |
MP | SiC | data_[Si21C21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0949]
_cell_length_b [3.0949]
_cell_length_c [53.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si21 C21]'
_cell_volume [440.7803]
_cell_formula_units_Z [21]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.0952 1
Si Si1 1 0.0000 0.0000 0.1905 1
Si Si2 1 0.0000 0.0000 0.3809 1
Si Si3 1 0.0000 0.0000 0.4762 1
Si Si4 1 0.0000 0.0000 0.6667 1
Si Si5 1 0.0000 0.0000 0.8095 1
Si Si6 1 0.0000 0.0000 0.9048 1
Si Si7 1 0.3333 0.6667 0.1429 1
Si Si8 1 0.3333 0.6667 0.2857 1
Si Si9 1 0.3333 0.6667 0.4286 1
Si Si10 1 0.3333 0.6667 0.5714 1
Si Si11 1 0.3333 0.6667 0.7143 1
Si Si12 1 0.3333 0.6667 0.8571 1
Si Si13 1 0.3333 0.6667 1.0000 1
Si Si14 1 0.6667 0.3333 0.0476 1
Si Si15 1 0.6667 0.3333 0.2381 1
Si Si16 1 0.6667 0.3333 0.3333 1
Si Si17 1 0.6667 0.3333 0.5238 1
Si Si18 1 0.6667 0.3333 0.6191 1
Si Si19 1 0.6667 0.3333 0.7619 1
Si Si20 1 0.6667 0.3333 0.9523 1
C C21 1 0.0000 0.0000 0.1309 1
C C22 1 0.0000 0.0000 0.2262 1
C C23 1 0.0000 0.0000 0.4166 1
C C24 1 0.0000 0.0000 0.5119 1
C C25 1 0.0000 0.0000 0.7024 1
C C26 1 0.0000 0.0000 0.8452 1
C C27 1 0.0000 0.0000 0.9405 1
C C28 1 0.3333 0.6667 0.0358 1
C C29 1 0.3333 0.6667 0.1787 1
C C30 1 0.3333 0.6667 0.3215 1
C C31 1 0.3333 0.6667 0.4644 1
C C32 1 0.3333 0.6667 0.6072 1
C C33 1 0.3333 0.6667 0.7500 1
C C34 1 0.3333 0.6667 0.8929 1
C C35 1 0.6667 0.3333 0.0834 1
C C36 1 0.6667 0.3333 0.2738 1
C C37 1 0.6667 0.3333 0.3690 1
C C38 1 0.6667 0.3333 0.5595 1
C C39 1 0.6667 0.3333 0.6548 1
C C40 1 0.6667 0.3333 0.7976 1
C C41 1 0.6667 0.3333 0.9880 1
] | 1.689 | 0.0 | 0.4185 | 0.0 |
MP | K2Sb4S7 | data_[K8Sb16S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5021]
_cell_length_b [8.0813]
_cell_length_c [17.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Sb4S7]
_chemical_formula_sum '[K8 Sb16 S28]'
_cell_volume [1507.8644]
_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 8 0.1683 0.3829 0.7046 1
Sb Sb1 8 0.0103 0.1292 0.1189 1
Sb Sb2 8 0.1653 0.4715 0.9667 1
S S3 8 0.0241 0.2947 0.5390 1
S S4 8 0.1115 0.3762 0.3439 1
S S5 8 0.2255 0.2507 0.1274 1
S S6 4 0.0000 0.0018 0.7500 1
] | 1.548 | 0.001 | 0.4002 | 0.0024 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2593]
_cell_length_b [12.5335]
_cell_length_c [7.2424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [570.8794]
_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
[
Si Si0 8 0.1811 0.3576 0.0731 1
Si Si1 8 0.2170 0.0913 0.4610 1
O O2 8 0.0770 0.3703 0.5555 1
O O3 8 0.2179 0.0386 0.9822 1
O O4 8 0.2290 0.1451 0.6709 1
O O5 4 0.0000 0.1306 0.2500 1
O O6 4 0.2500 0.2500 0.0000 1
] | 5.546 | 0.014 | 0.6992 | 0.0199 |
MP | NbP4(S2Cl)5 | data_[Nb2P8S20Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3022]
_cell_length_b [11.7285]
_cell_length_c [12.3265]
_cell_angle_alpha [70.6698]
_cell_angle_beta [67.7239]
_cell_angle_gamma [67.6367]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbP4(S2Cl)5]
_chemical_formula_sum '[Nb2 P8 S20 Cl10]'
_cell_volume [1243.8501]
_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
[
Nb Nb0 2 0.0421 0.1285 0.3439 1
P P1 2 0.0248 0.3241 0.7631 1
P P2 2 0.2994 0.0558 0.8365 1
P P3 2 0.3050 0.3494 0.8367 1
P P4 2 0.3776 0.2713 0.5679 1
S S5 2 0.0735 0.1297 0.8482 1
S S6 2 0.0788 0.4224 0.8488 1
S S7 2 0.1514 0.3452 0.5803 1
S S8 2 0.1803 0.6083 0.2260 1
S S9 2 0.3429 0.8798 0.9148 1
S S10 2 0.3516 0.4392 0.9154 1
S S11 2 0.3524 0.1551 0.9218 1
S S12 2 0.4249 0.0771 0.6535 1
S S13 2 0.4307 0.3700 0.6537 1
S S14 2 0.4906 0.2906 0.4016 1
Cl Cl15 2 0.0755 0.7940 0.8015 1
Cl Cl16 2 0.1261 0.7244 0.5419 1
Cl Cl17 2 0.1323 0.0115 0.5322 1
Cl Cl18 2 0.1999 0.9518 0.2654 1
Cl Cl19 2 0.2167 0.2320 0.2688 1
] | 1.191 | 0.0 | 0.3476 | 0.0 |
MP | Al2FeO4 | data_[Al8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7054]
_cell_length_b [5.8757]
_cell_length_c [8.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Al2FeO4]
_chemical_formula_sum '[Al8 Fe4 O16]'
_cell_volume [277.1248]
_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 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.2500 0.3645 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0079 0.2317 1
O O4 8 0.2354 0.2500 0.0075 1
] | 2.629 | 0.064 | 0.5172 | 0.0659 |
MP | La4Ti5(TeO8)3 | data_[La4Ti5Te3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4231]
_cell_length_b [7.4241]
_cell_length_c [10.5293]
_cell_angle_alpha [109.9772]
_cell_angle_beta [110.3925]
_cell_angle_gamma [91.1868]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La4Ti5(TeO8)3]
_chemical_formula_sum '[La4 Ti5 Te3 O24]'
_cell_volume [504.6957]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0014 0.9989 0.0053 1
La La1 1 0.4978 0.5029 0.0007 1
La La2 1 0.4983 0.9960 0.5017 1
La La3 1 0.9971 0.4993 0.4932 1
Ti Ti4 1 0.0782 0.0905 0.6715 1
Ti Ti5 1 0.0954 0.5717 0.1700 1
Ti Ti6 1 0.4125 0.4229 0.3376 1
Ti Ti7 1 0.5718 0.1010 0.1757 1
Ti Ti8 1 0.5780 0.5717 0.6529 1
Te Te9 1 0.4184 0.9117 0.8326 1
Te Te10 1 0.9088 0.4264 0.8381 1
Te Te11 1 0.9155 0.9120 0.3309 1
O O12 1 0.0384 0.1613 0.4943 1
O O13 1 0.0459 0.6806 0.0129 1
O O14 1 0.1497 0.4590 0.3189 1
O O15 1 0.1509 0.9535 0.8151 1
O O16 1 0.1669 0.8579 0.3196 1
O O17 1 0.1845 0.3413 0.8040 1
O O18 1 0.3239 0.6499 0.6847 1
O O19 1 0.3318 0.1406 0.1879 1
O O20 1 0.3535 0.5393 0.1863 1
O O21 1 0.3641 0.0303 0.6876 1
O O22 1 0.4544 0.8266 0.9943 1
O O23 1 0.4581 0.3298 0.4997 1
O O24 1 0.5306 0.6673 0.4951 1
O O25 1 0.5374 0.1637 0.9975 1
O O26 1 0.6282 0.4649 0.8118 1
O O27 1 0.6467 0.9553 0.3129 1
O O28 1 0.6670 0.3530 0.3107 1
O O29 1 0.6673 0.8580 0.8184 1
O O30 1 0.8272 0.6476 0.1884 1
O O31 1 0.8327 0.1167 0.6774 1
O O32 1 0.8417 0.5540 0.6760 1
O O33 1 0.8596 0.0373 0.1894 1
O O34 1 0.9547 0.8216 0.4896 1
O O35 1 0.9585 0.3326 0.0175 1
] | 1.589 | 0.01 | 0.4056 | 0.0152 |
MP | Li2SO4 | data_[Li4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3908]
_cell_length_b [5.4007]
_cell_length_c [5.6731]
_cell_angle_alpha [91.7661]
_cell_angle_beta [90.7097]
_cell_angle_gamma [90.3201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2SO4]
_chemical_formula_sum '[Li4 S2 O8]'
_cell_volume [165.0747]
_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 0.0054 0.5083 0.8841 1
Li Li1 1 0.0170 0.5183 0.3826 1
Li Li2 1 0.4898 0.9862 0.6199 1
Li Li3 1 0.4947 0.9867 0.1199 1
S S4 1 0.5051 0.4902 0.4982 1
S S5 1 0.9925 0.0122 0.0007 1
O O6 1 0.0303 0.2453 0.1436 1
O O7 1 0.2171 0.9679 0.8557 1
O O8 1 0.2909 0.4704 0.6587 1
O O9 1 0.4534 0.7018 0.3422 1
O O10 1 0.5285 0.2492 0.3668 1
O O11 1 0.7444 0.5436 0.6268 1
O O12 1 0.7643 0.0409 0.8540 1
O O13 1 0.9567 0.7933 0.1503 1
] | 5.733 | 0.108 | 0.7076 | 0.0985 |
MP | IrN7ClO6 | data_[Ir2N14Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.1655]
_cell_length_b [7.1655]
_cell_length_c [10.1007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [IrN7ClO6]
_chemical_formula_sum '[Ir2 N14 Cl2 O12]'
_cell_volume [518.6144]
_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
[
Ir Ir0 2 0.0000 0.0000 0.8381 1
N N1 8 0.1876 0.1876 0.7931 1
N N2 4 0.0000 0.5000 0.0520 1
N N3 2 0.0000 0.0000 0.0099 1
Cl Cl4 2 0.0000 0.0000 0.5756 1
O O5 8 0.0000 0.3485 0.1148 1
O O6 4 0.0000 0.5000 0.4279 1
] | 0.276 | 1.441 | 0.1365 | 0.5559 |
MP | UAs2H6O11 | data_[U4As8H24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3609]
_cell_length_b [9.1115]
_cell_length_c [9.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UAs2H6O11]
_chemical_formula_sum '[U4 As8 H24 O44]'
_cell_volume [916.2879]
_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
[
U U0 4 0.0000 0.3421 0.7500 1
As As1 8 0.1886 0.0006 0.4425 1
H H2 8 0.0133 0.3287 0.1747 1
H H3 8 0.1040 0.1053 0.5821 1
H H4 8 0.2394 0.4005 0.7180 1
O O5 8 0.0449 0.3436 0.9783 1
O O6 8 0.0784 0.0888 0.4567 1
O O7 8 0.1223 0.8634 0.2875 1
O O8 8 0.2000 0.4376 0.8511 1
O O9 8 0.2368 0.1374 0.3632 1
O O10 4 0.0000 0.3903 0.2500 1
] | 2.547 | 0.002 | 0.5099 | 0.0042 |
MP | MnTe6O13 | data_[Mn6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4257]
_cell_length_b [10.4257]
_cell_length_c [19.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnTe6O13]
_chemical_formula_sum '[Mn6 Te36 O78]'
_cell_volume [1852.3914]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.0000 0.2441 1
Te Te1 18 0.0589 0.2295 0.9080 1
Te Te2 18 0.0849 0.2372 0.4035 1
O O3 18 0.0003 0.2523 0.5532 1
O O4 18 0.0485 0.1958 0.8134 1
O O5 18 0.0531 0.1826 0.0702 1
O O6 18 0.0880 0.8817 0.3078 1
O O7 6 0.0000 0.0000 0.4109 1
] | 2.39 | 0.009 | 0.4952 | 0.014 |
MP | RbUN3O11 | data_[Rb6U6N18O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7894]
_cell_length_b [9.7894]
_cell_length_c [19.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbUN3O11]
_chemical_formula_sum '[Rb6 U6 N18 O66]'
_cell_volume [1597.5381]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.0000 1
U U1 6 0.0000 0.0000 0.2500 1
N N2 18 0.0000 0.3003 0.7500 1
O O3 36 0.0399 0.5011 0.4107 1
O O4 18 0.0000 0.4256 0.7500 1
O O5 12 0.0000 0.0000 0.1565 1
] | 2.415 | 0.0 | 0.4976 | 0.0 |
MP | SnHg7(As2I3)2 | data_[Sn4Hg28As16I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.5047]
_cell_length_b [13.5047]
_cell_length_c [13.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SnHg7(As2I3)2]
_chemical_formula_sum '[Sn4 Hg28 As16 I24]'
_cell_volume [2462.9511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2350 0.2650 0.7350 1
Hg Hg1 12 0.0002 0.2489 0.5688 1
Hg Hg2 12 0.0765 0.3183 0.0980 1
Hg Hg3 4 0.0351 0.0351 0.0351 1
As As4 4 0.0362 0.9638 0.4638 1
As As5 4 0.0692 0.5692 0.9308 1
As As6 4 0.0738 0.4262 0.5738 1
As As7 4 0.1436 0.1436 0.1436 1
I I8 12 0.0263 0.7637 0.6857 1
I I9 12 0.0554 0.7868 0.1875 1
] | 0.95 | 0.0 | 0.3056 | 0.0 |
MP | Rb3BN2 | data_[Rb12B4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9022]
_cell_length_b [9.1873]
_cell_length_c [9.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3BN2]
_chemical_formula_sum '[Rb12 B4 N8]'
_cell_volume [561.5892]
_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 4 0.2333 0.0386 0.3862 1
Rb Rb1 4 0.2533 0.0470 0.9955 1
Rb Rb2 4 0.2583 0.7046 0.1894 1
B B3 4 0.2075 0.1747 0.6812 1
N N4 4 0.0254 0.2489 0.1340 1
N N5 4 0.3901 0.0990 0.7292 1
] | 1.219 | 0.049 | 0.3521 | 0.0535 |
MP | Zn3Ni4(SbO6)2 | data_[Zn12Ni16Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6430]
_cell_length_b [8.6180]
_cell_length_c [13.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3Ni4(SbO6)2]
_chemical_formula_sum '[Zn12 Ni16 Sb8 O48]'
_cell_volume [961.4820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1576 0.1419 0.5754 1
Zn Zn1 4 0.0000 0.3647 0.7500 1
Ni Ni2 8 0.0799 0.2539 0.1629 1
Ni Ni3 4 0.0000 0.5000 0.0000 1
Ni Ni4 4 0.2500 0.2500 0.0000 1
Sb Sb5 8 0.1741 0.0027 0.3368 1
O O6 8 0.0181 0.2646 0.0080 1
O O7 8 0.0737 0.0046 0.1752 1
O O8 8 0.0972 0.4955 0.1664 1
O O9 8 0.1568 0.2342 0.3267 1
O O10 8 0.1768 0.2295 0.8375 1
O O11 8 0.2491 0.0031 0.9910 1
] | 1.122 | 0.0 | 0.3362 | 0.0 |
MP | CaSn2F6 | data_[Ca2Sn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4958]
_cell_length_b [7.3629]
_cell_length_c [9.9732]
_cell_angle_alpha [98.7328]
_cell_angle_beta [101.3030]
_cell_angle_gamma [92.6060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSn2F6]
_chemical_formula_sum '[Ca2 Sn4 F12]'
_cell_volume [319.0128]
_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 2 0.4006 0.2541 0.0534 1
Sn Sn1 2 0.0198 0.2743 0.3664 1
Sn Sn2 2 0.3615 0.7888 0.2681 1
F F3 2 0.0547 0.7349 0.8550 1
F F4 2 0.0917 0.5613 0.3877 1
F F5 2 0.1029 0.2105 0.8238 1
F F6 2 0.3629 0.5752 0.1015 1
F F7 2 0.3870 0.9573 0.1080 1
F F8 2 0.4695 0.6910 0.6946 1
] | 3.5 | 0.009 | 0.5852 | 0.014 |
MP | CsTbCdTe3 | data_[Cs4Tb4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5604]
_cell_length_b [17.3812]
_cell_length_c [11.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTbCdTe3]
_chemical_formula_sum '[Cs4 Tb4 Cd4 Te12]'
_cell_volume [944.6310]
_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
[
Cs Cs0 4 0.0000 0.2492 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4633 0.7500 1
Te Te3 8 0.0000 0.3798 0.5472 1
Te Te4 4 0.0000 0.0654 0.7500 1
] | 1.541 | 0.0 | 0.3992 | 0.0 |
MP | K4Co(MoO4)3 | data_[K8Co2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9658]
_cell_length_b [10.0985]
_cell_length_c [10.1689]
_cell_angle_alpha [93.9930]
_cell_angle_beta [106.6818]
_cell_angle_gamma [105.9622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Co(MoO4)3]
_chemical_formula_sum '[K8 Co2 Mo6 O24]'
_cell_volume [743.5104]
_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 2 0.2166 0.7248 0.2618 1
K K1 2 0.2522 0.0252 0.9733 1
K K2 2 0.3571 0.6132 0.9325 1
K K3 1 0.0000 0.5000 0.5000 1
K K4 1 0.5000 0.5000 0.5000 1
Co Co5 2 0.1672 0.0580 0.3665 1
Mo Mo6 2 0.1235 0.3171 0.1391 1
Mo Mo7 2 0.2287 0.2339 0.6796 1
Mo Mo8 2 0.3838 0.8901 0.6516 1
O O9 2 0.0316 0.1210 0.7189 1
O O10 2 0.0954 0.7038 0.9867 1
O O11 2 0.1190 0.1449 0.1879 1
O O12 2 0.1667 0.4468 0.2847 1
O O13 2 0.2109 0.4039 0.7132 1
O O14 2 0.2143 0.9760 0.5809 1
O O15 2 0.2352 0.2284 0.5006 1
O O16 2 0.2984 0.3698 0.0593 1
O O17 2 0.3180 0.7217 0.5497 1
O O18 2 0.3874 0.0073 0.3460 1
O O19 2 0.3940 0.8693 0.8270 1
O O20 2 0.4408 0.2314 0.7993 1
] | 2.228 | 0.0 | 0.4793 | 0.0 |
MP | LiSn2P5O16 | data_[Li2Sn4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3698]
_cell_length_b [10.3473]
_cell_length_c [10.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiSn2P5O16]
_chemical_formula_sum '[Li2 Sn4 P10 O32]'
_cell_volume [764.3960]
_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 2 0.9618 0.1908 0.6925 1
Sn Sn1 2 0.3532 0.1277 0.4996 1
Sn Sn2 2 0.9174 0.3703 0.1347 1
P P3 2 0.0993 0.4130 0.4655 1
P P4 2 0.2372 0.1286 0.1634 1
P P5 2 0.5075 0.4675 0.4976 1
P P6 2 0.5597 0.2883 0.8791 1
P P7 2 0.6196 0.1421 0.1295 1
O O8 2 0.0309 0.4582 0.3184 1
O O9 2 0.1012 0.2678 0.4861 1
O O10 2 0.1603 0.2702 0.1454 1
O O11 2 0.1740 0.0502 0.0353 1
O O12 2 0.2118 0.0595 0.2822 1
O O13 2 0.3112 0.4774 0.5312 1
O O14 2 0.4662 0.4302 0.8748 1
O O15 2 0.4726 0.1536 0.2079 1
O O16 2 0.4730 0.2288 0.7455 1
O O17 2 0.4950 0.2132 0.9902 1
O O18 2 0.5391 0.3346 0.4567 1
O O19 2 0.6605 0.4704 0.1178 1
O O20 2 0.6687 0.0057 0.1067 1
O O21 2 0.7807 0.2995 0.9376 1
O O22 2 0.7944 0.2243 0.2071 1
O O23 2 0.9850 0.4723 0.5470 1
] | 2.349 | 0.099 | 0.4913 | 0.0922 |
MP | Bi2OF4 | data_[Bi8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0313]
_cell_length_b [5.6667]
_cell_length_c [5.8314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi2OF4]
_chemical_formula_sum '[Bi8 O4 F16]'
_cell_volume [420.9846]
_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 8 0.1058 0.2145 0.0815 1
O O1 4 0.0000 0.0388 0.7500 1
F F2 8 0.0785 0.3829 0.4396 1
F F3 8 0.2143 0.0665 0.8228 1
] | 3.963 | 0.012 | 0.6155 | 0.0176 |
MP | LaH16C4Cl3O4 | data_[La4H64C16Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0331]
_cell_length_b [18.8547]
_cell_length_c [8.6057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH16C4Cl3O4]
_chemical_formula_sum '[La4 H64 C16 Cl12 O16]'
_cell_volume [1385.8241]
_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 4 0.1768 0.5882 0.1298 1
H H1 4 0.0371 0.6351 0.5835 1
H H2 4 0.0486 0.0675 0.0658 1
H H3 4 0.0681 0.2443 0.6672 1
H H4 4 0.1050 0.0976 0.6854 1
H H5 4 0.1462 0.5568 0.5725 1
H H6 4 0.1644 0.6762 0.4312 1
H H7 4 0.1699 0.2086 0.5366 1
H H8 4 0.2395 0.1906 0.7526 1
H H9 4 0.2888 0.6726 0.8761 1
H H10 4 0.3091 0.1259 0.2167 1
H H11 4 0.3768 0.1781 0.0781 1
H H12 4 0.3946 0.5409 0.8256 1
H H13 4 0.4436 0.6260 0.7647 1
H H14 4 0.4491 0.0914 0.5370 1
H H15 4 0.4633 0.1897 0.2952 1
H H16 4 0.4876 0.0648 0.1141 1
C C17 4 0.0596 0.5954 0.5012 1
C C18 4 0.1346 0.1988 0.6457 1
C C19 4 0.4118 0.1510 0.1979 1
C C20 4 0.4349 0.5947 0.8683 1
Cl Cl21 4 0.1247 0.0226 0.3889 1
Cl Cl22 4 0.2193 0.7399 0.1674 1
Cl Cl23 4 0.2869 0.0321 0.8433 1
O O24 4 0.0372 0.1366 0.6230 1
O O25 4 0.1174 0.6309 0.3828 1
O O26 4 0.3243 0.6277 0.9351 1
O O27 4 0.4701 0.5986 0.2945 1
] | 4.26 | 0.123 | 0.6333 | 0.1087 |
MP | Ca2BN2Cl | data_[Ca8B4N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7307]
_cell_length_b [3.9204]
_cell_length_c [9.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2BN2Cl]
_chemical_formula_sum '[Ca8 B4 N8 Cl4]'
_cell_volume [415.9582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0902 0.2500 0.6084 1
Ca Ca1 4 0.1703 0.2500 0.0507 1
B B2 4 0.1655 0.7500 0.3182 1
N N3 4 0.1224 0.7500 0.4572 1
N N4 4 0.2129 0.7500 0.1835 1
Cl Cl5 4 0.0612 0.7500 0.8474 1
] | 3.333 | 0.0 | 0.5734 | 0.0 |
MP | K2Ce(NO3)6 | data_[K6Ce3N18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [13.9713]
_cell_length_b [13.9713]
_cell_length_c [6.8072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K2Ce(NO3)6]
_chemical_formula_sum '[K6 Ce3 N18 O54]'
_cell_volume [1150.7264]
_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
[
K K0 6 0.0058 0.3260 0.2188 1
Ce Ce1 2 0.3333 0.6667 0.5105 1
Ce Ce2 1 0.0000 0.0000 0.0000 1
N N3 6 0.0097 0.8324 0.2668 1
N N4 6 0.1399 0.6155 0.2520 1
N N5 6 0.1992 0.4739 0.7765 1
O O6 6 0.0183 0.7698 0.3825 1
O O7 6 0.0618 0.5944 0.1424 1
O O8 6 0.0632 0.1381 0.7152 1
O O9 6 0.0744 0.8736 0.1166 1
O O10 6 0.1308 0.5510 0.3957 1
O O11 6 0.1514 0.3959 0.8920 1
O O12 6 0.2031 0.5662 0.7994 1
O O13 6 0.2159 0.7500 0.6244 1
O O14 6 0.2351 0.7017 0.2320 1
] | 1.397 | 0.0 | 0.3791 | 0.0 |
MP | AgH36S8N11O18 | data_[Ag4H144S32N44O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [13.5679]
_cell_length_b [13.5679]
_cell_length_c [16.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AgH36S8N11O18]
_chemical_formula_sum '[Ag4 H144 S32 N44 O72]'
_cell_volume [2982.5093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0014 0.0634 0.6988 1
H H2 16 0.0016 0.9380 0.2285 1
H H3 16 0.0026 0.5632 0.7863 1
H H4 16 0.0033 0.7465 0.0712 1
H H5 16 0.0843 0.1884 0.1230 1
H H6 16 0.1637 0.2140 0.4565 1
H H7 16 0.1733 0.2123 0.7115 1
H H8 16 0.1869 0.7475 0.7815 1
H H9 16 0.2137 0.7344 0.2188 1
S S10 16 0.0149 0.7404 0.3593 1
S S11 16 0.0888 0.1352 0.9142 1
N N12 16 0.2128 0.2434 0.4987 1
N N13 8 0.0000 0.0000 0.2647 1
N N14 8 0.0033 0.2500 0.6250 1
N N15 8 0.0390 0.2500 0.1250 1
N N16 4 0.0000 0.0000 0.5000 1
O O17 16 0.0288 0.1871 0.4174 1
O O18 16 0.0420 0.7115 0.9701 1
O O19 16 0.0521 0.1704 0.6367 1
O O20 16 0.1028 0.6914 0.3969 1
O O21 8 0.0889 0.7500 0.6250 1
] | 2.354 | 0.184 | 0.4918 | 0.1468 |
MP | Be2CoRh | data_[Be4Co2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.4107]
_cell_length_b [9.8693]
_cell_length_c [13.7334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be2CoRh]
_chemical_formula_sum '[Be4 Co2 Rh2]'
_cell_volume [1139.9679]
_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 4 0.2432 0.5000 0.5000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.243 | 3.094 | 0.1246 | 0.8013 |
MP | Cu8GeSe6 | data_[Cu48Ge6Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [12.7212]
_cell_length_b [12.7212]
_cell_length_c [11.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Cu8GeSe6]
_chemical_formula_sum '[Cu48 Ge6 Se36]'
_cell_volume [1651.7170]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 12 0.1291 0.4884 0.4302 1
Cu Cu1 12 0.1425 0.3338 0.8361 1
Cu Cu2 12 0.1611 0.3557 0.0553 1
Cu Cu3 6 0.0000 0.1870 0.4582 1
Cu Cu4 6 0.0000 0.4594 0.7693 1
Ge Ge5 4 0.3333 0.6667 0.1731 1
Ge Ge6 2 0.0000 0.0000 0.2005 1
Se Se7 12 0.1563 0.4814 0.2234 1
Se Se8 6 0.0000 0.1825 0.2467 1
Se Se9 6 0.0000 0.3484 0.5787 1
Se Se10 6 0.0000 0.3600 0.9450 1
Se Se11 4 0.3333 0.6667 0.4714 1
Se Se12 2 0.0000 0.0000 0.4992 1
] | 0.318 | 0.058 | 0.1508 | 0.061 |
MP | CaV2P2(H4O7)2 | data_[Ca1V2P2H8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4230]
_cell_length_b [6.4565]
_cell_length_c [6.7510]
_cell_angle_alpha [92.9775]
_cell_angle_beta [109.0632]
_cell_angle_gamma [90.1159]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaV2P2(H4O7)2]
_chemical_formula_sum '[Ca1 V2 P2 H8 O14]'
_cell_volume [264.2024]
_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 0.0839 0.3553 0.4941 1
V V1 1 0.1464 0.6518 0.0573 1
V V2 1 0.5769 0.1466 0.8842 1
P P3 1 0.1069 0.1533 0.9843 1
P P4 1 0.6079 0.6517 0.9638 1
H H5 1 0.0719 0.9978 0.6391 1
H H6 1 0.1075 0.7847 0.4300 1
H H7 1 0.3518 0.7285 0.5547 1
H H8 1 0.3722 0.0561 0.3762 1
H H9 1 0.5360 0.2481 0.4658 1
H H10 1 0.6224 0.5289 0.3421 1
H H11 1 0.6920 0.5099 0.5954 1
H H12 1 0.8309 0.9608 0.4887 1
O O13 1 0.0790 0.6090 0.8006 1
O O14 1 0.1440 0.3474 0.1391 1
O O15 1 0.1846 0.9634 0.1181 1
O O16 1 0.2246 0.6797 0.4302 1
O O17 1 0.2425 0.1715 0.8299 1
O O18 1 0.4341 0.1511 0.5029 1
O O19 1 0.4790 0.6423 0.1237 1
O O20 1 0.5314 0.8340 0.8158 1
O O21 1 0.5609 0.4534 0.8127 1
O O22 1 0.6629 0.1621 0.1403 1
O O23 1 0.7126 0.4509 0.4657 1
O O24 1 0.8530 0.6710 0.0983 1
O O25 1 0.8671 0.1308 0.8362 1
O O26 1 0.9808 0.9819 0.4880 1
] | 2.344 | 0.035 | 0.4908 | 0.0411 |
MP | K4Na4Mo3(WO4)5 | data_[K16Na16Mo12W20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6233]
_cell_length_b [11.7665]
_cell_length_c [17.5610]
_cell_angle_alpha [109.4976]
_cell_angle_beta [109.1455]
_cell_angle_gamma [90.1476]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Na4Mo3(WO4)5]
_chemical_formula_sum '[K16 Na16 Mo12 W20 O80]'
_cell_volume [2121.7857]
_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 0.0506 0.7916 0.1038 1
K K1 1 0.0581 0.2932 0.1090 1
K K2 1 0.1910 0.9302 0.8826 1
K K3 1 0.2055 0.9336 0.3928 1
K K4 1 0.3016 0.5596 0.1058 1
K K5 1 0.3045 0.0674 0.1078 1
K K6 1 0.4411 0.7061 0.8829 1
K K7 1 0.4507 0.7130 0.3959 1
K K8 1 0.5521 0.2932 0.1075 1
K K9 1 0.5522 0.7945 0.1025 1
K K10 1 0.6915 0.4283 0.8846 1
K K11 1 0.6961 0.9350 0.3919 1
K K12 1 0.6998 0.4357 0.3964 1
K K13 1 0.8024 0.5590 0.1065 1
K K14 1 0.8045 0.0606 0.1095 1
K K15 1 0.9400 0.7016 0.8845 1
Na Na16 1 0.0489 0.7856 0.6027 1
Na Na17 1 0.0526 0.2843 0.6061 1
Na Na18 1 0.1982 0.4354 0.8983 1
Na Na19 1 0.2114 0.4414 0.4081 1
Na Na20 1 0.3046 0.0701 0.6038 1
Na Na21 1 0.3049 0.5643 0.6011 1
Na Na22 1 0.4500 0.2108 0.8986 1
Na Na23 1 0.4588 0.2153 0.4090 1
Na Na24 1 0.5468 0.7864 0.6042 1
Na Na25 1 0.5531 0.2846 0.6022 1
Na Na26 1 0.6956 0.9345 0.8979 1
Na Na27 1 0.7952 0.0716 0.6051 1
Na Na28 1 0.7954 0.5698 0.6047 1
Na Na29 1 0.9467 0.2123 0.8972 1
Na Na30 1 0.9489 0.7168 0.4029 1
Na Na31 1 0.9498 0.2173 0.4050 1
Mo Mo32 1 0.0008 0.4950 0.9945 1
Mo Mo33 1 0.0043 0.9973 0.9967 1
Mo Mo34 1 0.2517 0.7439 0.9922 1
Mo Mo35 1 0.2525 0.2492 0.9953 1
Mo Mo36 1 0.2657 0.7493 0.5039 1
Mo Mo37 1 0.5023 0.9979 0.9933 1
Mo Mo38 1 0.5027 0.4946 0.9939 1
Mo Mo39 1 0.5139 0.0065 0.5062 1
Mo Mo40 1 0.5159 0.5003 0.5078 1
Mo Mo41 1 0.7512 0.7468 0.9936 1
Mo Mo42 1 0.7545 0.2426 0.9928 1
Mo Mo43 1 0.7686 0.2520 0.5060 1
W W44 1 0.0161 0.5017 0.5026 1
W W45 1 0.0166 0.0033 0.5036 1
W W46 1 0.0870 0.0975 0.7455 1
W W47 1 0.0879 0.5813 0.7395 1
W W48 1 0.0961 0.5922 0.2553 1
W W49 1 0.1009 0.1097 0.2605 1
W W50 1 0.2665 0.2549 0.5062 1
W W51 1 0.3378 0.9085 0.7399 1
W W52 1 0.3391 0.4001 0.7485 1
W W53 1 0.3475 0.4039 0.2598 1
W W54 1 0.3483 0.9120 0.2480 1
W W55 1 0.5855 0.0890 0.7468 1
W W56 1 0.5896 0.5886 0.7426 1
W W57 1 0.5983 0.1007 0.2562 1
W W58 1 0.6003 0.5942 0.2503 1
W W59 1 0.7655 0.7541 0.5074 1
W W60 1 0.8344 0.9129 0.7490 1
W W61 1 0.8434 0.3985 0.7441 1
W W62 1 0.8541 0.9081 0.2518 1
W W63 1 0.8567 0.4038 0.2535 1
O O64 1 0.0686 0.5851 0.1405 1
O O65 1 0.0752 0.0858 0.1395 1
O O66 1 0.0901 0.6062 0.6357 1
O O67 1 0.0930 0.0980 0.6344 1
O O68 1 0.1217 0.1209 0.9847 1
O O69 1 0.1226 0.6131 0.9827 1
O O70 1 0.1255 0.6129 0.4904 1
O O71 1 0.1295 0.1233 0.4905 1
O O72 1 0.1304 0.3762 0.0024 1
O O73 1 0.1323 0.8862 0.5137 1
O O74 1 0.1335 0.8756 0.0049 1
O O75 1 0.1485 0.3869 0.5208 1
O O76 1 0.1659 0.9401 0.7268 1
O O77 1 0.1712 0.4303 0.7465 1
O O78 1 0.1808 0.2117 0.8560 1
O O79 1 0.1838 0.6941 0.8533 1
O O80 1 0.1876 0.9566 0.2470 1
O O81 1 0.1933 0.4494 0.2742 1
O O82 1 0.2030 0.2281 0.3687 1
O O83 1 0.2076 0.7044 0.3646 1
O O84 1 0.3245 0.3109 0.1384 1
O O85 1 0.3259 0.7969 0.1375 1
O O86 1 0.3393 0.7759 0.6414 1
O O87 1 0.3415 0.2809 0.6403 1
O O88 1 0.3672 0.6115 0.9809 1
O O89 1 0.3714 0.1192 0.9813 1
O O90 1 0.3787 0.8768 0.0027 1
O O91 1 0.3788 0.3758 0.0008 1
O O92 1 0.3822 0.1242 0.4903 1
O O93 1 0.3847 0.6112 0.4919 1
O O94 1 0.4002 0.3864 0.5237 1
O O95 1 0.4012 0.8957 0.5279 1
O O96 1 0.4179 0.0710 0.7497 1
O O97 1 0.4193 0.5394 0.7293 1
O O98 1 0.4368 0.3898 0.8564 1
O O99 1 0.4406 0.9130 0.8536 1
O O100 1 0.4428 0.5451 0.2510 1
O O101 1 0.4459 0.0787 0.2739 1
O O102 1 0.4474 0.9143 0.3634 1
O O103 1 0.4476 0.3908 0.3672 1
O O104 1 0.5690 0.0857 0.1366 1
O O105 1 0.5712 0.5907 0.1357 1
O O106 1 0.5900 0.1109 0.6436 1
O O107 1 0.6005 0.6128 0.6403 1
O O108 1 0.6171 0.6119 0.9843 1
O O109 1 0.6214 0.1165 0.9806 1
O O110 1 0.6287 0.8830 0.0031 1
O O111 1 0.6308 0.3717 0.0042 1
O O112 1 0.6310 0.1225 0.4953 1
O O113 1 0.6432 0.6324 0.4982 1
O O114 1 0.6482 0.3894 0.5230 1
O O115 1 0.6504 0.8855 0.5226 1
O O116 1 0.6668 0.9342 0.7480 1
O O117 1 0.6737 0.4344 0.7304 1
O O118 1 0.6798 0.7074 0.8539 1
O O119 1 0.6938 0.9547 0.2483 1
O O120 1 0.6995 0.4541 0.2566 1
O O121 1 0.7024 0.6996 0.3708 1
O O122 1 0.7033 0.1954 0.8557 1
O O123 1 0.7170 0.2061 0.3657 1
O O124 1 0.8277 0.2955 0.1392 1
O O125 1 0.8287 0.7977 0.1397 1
O O126 1 0.8431 0.7970 0.6389 1
O O127 1 0.8613 0.2800 0.6416 1
O O128 1 0.8729 0.1157 0.9819 1
O O129 1 0.8745 0.6098 0.9847 1
O O130 1 0.8835 0.8841 0.0041 1
O O131 1 0.8845 0.3739 0.0064 1
O O132 1 0.8858 0.6239 0.4948 1
O O133 1 0.8896 0.8770 0.5138 1
O O134 1 0.8927 0.1107 0.4935 1
O O135 1 0.9079 0.3923 0.5172 1
O O136 1 0.9174 0.5435 0.7277 1
O O137 1 0.9195 0.0590 0.7404 1
O O138 1 0.9340 0.3946 0.8559 1
O O139 1 0.9368 0.9053 0.8563 1
O O140 1 0.9412 0.5701 0.2730 1
O O141 1 0.9483 0.9044 0.3686 1
O O142 1 0.9498 0.0742 0.2778 1
O O143 1 0.9590 0.4061 0.3702 1
] | 0.408 | 0.277 | 0.179 | 0.1973 |
MP | P2H26AuC9Cl3O4 | data_[P8H104Au4C36Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.4562]
_cell_length_b [18.4892]
_cell_length_c [9.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [P2H26AuC9Cl3O4]
_chemical_formula_sum '[P8 H104 Au4 C36 Cl12 O16]'
_cell_volume [2337.1150]
_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
[
P P0 8 0.1402 0.1562 0.7501 1
H H1 8 0.0863 0.2721 0.8453 1
H H2 8 0.0864 0.2720 0.6546 1
H H3 8 0.0888 0.0432 0.3448 1
H H4 8 0.0889 0.0432 0.1555 1
H H5 8 0.1757 0.1583 0.4997 1
H H6 8 0.1758 0.1583 0.0004 1
H H7 8 0.1814 0.0069 0.7499 1
H H8 8 0.2012 0.2780 0.7500 1
H H9 8 0.2136 0.3285 0.3959 1
H H10 8 0.2136 0.3285 0.1041 1
H H11 8 0.2353 0.0827 0.5827 1
H H12 8 0.2354 0.0828 0.9178 1
H H13 4 0.0000 0.4533 0.1278 1
H H14 4 0.0000 0.4576 0.5439 1
Au Au15 4 0.0000 0.0760 0.7501 1
C C16 8 0.1035 0.0103 0.2501 1
C C17 8 0.1263 0.2541 0.7500 1
C C18 8 0.2172 0.1403 0.5940 1
C C19 8 0.2173 0.1403 0.9061 1
C C20 4 0.0000 0.4881 0.6436 1
Cl Cl21 8 0.1098 0.4644 0.7384 1
Cl Cl22 4 0.0000 0.2761 0.2502 1
O O23 8 0.0893 0.2305 0.2493 1
O O24 4 0.0000 0.3212 0.3787 1
O O25 4 0.0000 0.3224 0.1237 1
] | 4.168 | 0.316 | 0.6279 | 0.2165 |
MP | GeTe5Pb4 | data_[Ge3Te15Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5805]
_cell_length_b [4.5805]
_cell_length_c [55.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GeTe5Pb4]
_chemical_formula_sum '[Ge3 Te15 Pb12]'
_cell_volume [1010.2108]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0000 1
Te Te1 6 0.0000 0.0000 0.0977 1
Te Te2 6 0.0000 0.0000 0.3052 1
Te Te3 3 -0.0000 -0.0000 0.5000 1
Pb Pb4 6 0.0000 0.0000 0.2011 1
Pb Pb5 6 0.0000 0.0000 0.3965 1
] | 0.638 | 0.018 | 0.2399 | 0.0243 |
MP | Rb2U2Mo3O16 | data_[Rb8U8Mo12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [20.4642]
_cell_length_b [8.4942]
_cell_length_c [9.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2U2Mo3O16]
_chemical_formula_sum '[Rb8 U8 Mo12 O64]'
_cell_volume [1717.6136]
_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 4 0.1084 0.9857 0.3927 1
Rb Rb1 4 0.1446 0.6960 0.9371 1
U U2 4 0.0243 0.3274 0.6769 1
U U3 4 0.2176 0.2189 0.0933 1
Mo Mo4 4 0.0311 0.2449 0.0616 1
Mo Mo5 4 0.1345 0.5139 0.3762 1
Mo Mo6 4 0.1907 0.0756 0.7350 1
O O7 4 0.0183 0.8217 0.0772 1
O O8 4 0.0200 0.1867 0.8854 1
O O9 4 0.0319 0.4574 0.0742 1
O O10 4 0.0354 0.8264 0.6529 1
O O11 4 0.0667 0.4792 0.7712 1
O O12 4 0.0818 0.3912 0.4754 1
O O13 4 0.0845 0.6411 0.2744 1
O O14 4 0.1066 0.1661 0.1351 1
O O15 4 0.1181 0.1736 0.6721 1
O O16 4 0.1835 0.6366 0.4824 1
O O17 4 0.1856 0.3849 0.2777 1
O O18 4 0.1880 0.0440 0.9180 1
O O19 4 0.1929 0.8844 0.6538 1
O O20 4 0.1968 0.3724 0.9716 1
O O21 4 0.2358 0.0724 0.2217 1
O O22 4 0.2408 0.6839 0.1850 1
] | 2.352 | 0.003 | 0.4916 | 0.0058 |
MP | LiTiV3O10 | data_[Li2Ti2V6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.3265]
_cell_length_b [9.4451]
_cell_length_c [4.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiTiV3O10]
_chemical_formula_sum '[Li2 Ti2 V6 O20]'
_cell_volume [409.5853]
_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 2 0.0000 0.9998 0.0000 1
Ti Ti1 2 0.0000 0.2500 0.5000 1
V V2 4 0.2499 0.5001 0.3788 1
V V3 2 0.0000 0.7508 0.5000 1
O O4 4 0.1015 0.8616 0.7307 1
O O5 4 0.1066 0.1293 0.7326 1
O O6 4 0.1114 0.6457 0.2983 1
O O7 4 0.1177 0.3629 0.2922 1
O O8 4 0.2349 0.0001 0.2695 1
] | 1.876 | 0.07 | 0.4411 | 0.0706 |
MP | NdTmS3 | data_[Nd8Tm8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0128]
_cell_length_b [3.9506]
_cell_length_c [21.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdTmS3]
_chemical_formula_sum '[Nd8 Tm8 S24]'
_cell_volume [917.5166]
_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
[
Nd Nd0 2 0.0925 0.7500 0.8631 1
Nd Nd1 2 0.2013 0.7500 0.5364 1
Nd Nd2 2 0.3034 0.2500 0.2345 1
Nd Nd3 2 0.3075 0.7500 0.7318 1
Tm Tm4 2 0.0294 0.7500 0.3518 1
Tm Tm5 2 0.1796 0.7500 0.0465 1
Tm Tm6 2 0.4473 0.7500 0.4170 1
Tm Tm7 2 0.4771 0.2500 0.9115 1
S S8 2 0.0390 0.7500 0.7287 1
S S9 2 0.0573 0.2500 0.4449 1
S S10 2 0.0853 0.2500 0.9624 1
S S11 2 0.1245 0.7500 0.1639 1
S S12 2 0.2046 0.2500 0.6334 1
S S13 2 0.2530 0.2500 0.8257 1
S S14 2 0.2538 0.7500 0.3237 1
S S15 2 0.3422 0.2500 0.0997 1
S S16 2 0.3551 0.2500 0.4852 1
S S17 2 0.3639 0.7500 0.9638 1
S S18 2 0.4514 0.7500 0.6334 1
S S19 2 0.4954 0.7500 0.2210 1
] | 0.639 | 0.002 | 0.2402 | 0.0042 |
MP | Li2Si2NiO6 | data_[Li16Si16Ni8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.1688]
_cell_length_b [19.7982]
_cell_length_c [7.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2Si2NiO6]
_chemical_formula_sum '[Li16 Si16 Ni8 O48]'
_cell_volume [1025.3309]
_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 16 0.0146 0.1681 0.2786 1
Si Si1 16 0.0580 0.3324 0.2159 1
Ni Ni2 8 0.0000 0.0000 0.2721 1
O O3 16 0.0287 0.0849 0.1237 1
O O4 16 0.0302 0.2417 0.6828 1
O O5 16 0.1110 0.1119 0.7647 1
] | 3.688 | 0.038 | 0.5979 | 0.0438 |
MP | Zn(GaO2)2 | data_[Zn8Ga16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4590]
_cell_length_b [8.4590]
_cell_length_c [8.4590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(GaO2)2]
_chemical_formula_sum '[Zn8 Ga16 O32]'
_cell_volume [605.2815]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
Ga Ga1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1133 0.1133 0.3867 1
] | 2.31 | 0.0 | 0.4875 | 0.0 |
MP | NaInBr4 | data_[Na4In4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8902]
_cell_length_b [10.8204]
_cell_length_c [11.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaInBr4]
_chemical_formula_sum '[Na4 In4 Br16]'
_cell_volume [866.1740]
_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 4 0.0683 0.5254 0.6470 1
In In1 4 0.0457 0.2426 0.2885 1
Br Br2 4 0.1601 0.0535 0.4005 1
Br Br3 4 0.1751 0.2573 0.7109 1
Br Br4 4 0.1820 0.4397 0.3810 1
Br Br5 4 0.1974 0.2475 0.0885 1
] | 2.815 | 0.007 | 0.5332 | 0.0115 |
MP | K2(MoSe6)3 | data_[K4Mo6Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.6271]
_cell_length_b [12.8983]
_cell_length_c [10.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2(MoSe6)3]
_chemical_formula_sum '[K4 Mo6 Se36]'
_cell_volume [1330.2645]
_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 2 0.2637 0.8460 0.3362 1
K K1 2 0.4171 0.3130 0.9971 1
Mo Mo2 2 0.0525 0.7495 0.7997 1
Mo Mo3 2 0.0883 0.2688 0.4879 1
Mo Mo4 2 0.2422 0.2613 0.3380 1
Se Se5 2 0.0891 0.3435 0.7193 1
Se Se6 2 0.0917 0.3899 0.1490 1
Se Se7 2 0.0942 0.8994 0.6661 1
Se Se8 2 0.1023 0.1101 0.3622 1
Se Se9 2 0.1053 0.1618 0.7013 1
Se Se10 2 0.1061 0.2186 0.0739 1
Se Se11 2 0.1109 0.5877 0.3160 1
Se Se12 2 0.1694 0.5675 0.8949 1
Se Se13 2 0.1853 0.7384 0.6422 1
Se Se14 2 0.2389 0.9952 0.0143 1
Se Se15 2 0.2596 0.4129 0.5016 1
Se Se16 2 0.2784 0.8091 0.0287 1
Se Se17 2 0.3669 0.2508 0.6088 1
Se Se18 2 0.4103 0.5715 0.0691 1
Se Se19 2 0.4360 0.5349 0.2972 1
Se Se20 2 0.4405 0.1201 0.3759 1
Se Se21 2 0.4523 0.0761 0.1664 1
Se Se22 2 0.4672 0.3485 0.3296 1
] | 0.862 | 0.0 | 0.2886 | 0.0 |
MP | Tl3PdCl5 | data_[Tl24Pd8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7899]
_cell_length_b [16.7096]
_cell_length_c [16.7696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Tl3PdCl5]
_chemical_formula_sum '[Tl24 Pd8 Cl40]'
_cell_volume [2182.8371]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0892 0.2043 0.8504 1
Tl Tl1 8 0.1110 0.0968 0.5855 1
Tl Tl2 8 0.1257 0.5588 0.3058 1
Pd Pd3 8 0.1916 0.1417 0.0716 1
Cl Cl4 8 0.0452 0.5919 0.1166 1
Cl Cl5 8 0.0669 0.6961 0.4738 1
Cl Cl6 8 0.1257 0.5726 0.7377 1
Cl Cl7 8 0.1841 0.2261 0.1814 1
Cl Cl8 8 0.2085 0.0568 0.9615 1
] | 1.591 | 0.018 | 0.4059 | 0.0243 |
MP | Dy2Ge2O7 | data_[Dy8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8714]
_cell_length_b [6.8714]
_cell_length_c [12.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Dy2Ge2O7]
_chemical_formula_sum '[Dy8 Ge8 O28]'
_cell_volume [591.0561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1246 0.6467 0.6354 1
Ge Ge1 8 0.0993 0.8484 0.1190 1
O O2 8 0.0316 0.9214 0.8772 1
O O3 8 0.0636 0.3381 0.5709 1
O O4 8 0.1436 0.6836 0.4554 1
O O5 4 0.1967 0.8033 0.2500 1
] | 3.741 | 0.0 | 0.6014 | 0.0 |
MP | NbCuRh2 | data_[Nb2Cu2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3001]
_cell_length_b [10.1971]
_cell_length_c [14.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbCuRh2]
_chemical_formula_sum '[Nb2 Cu2 Rh4]'
_cell_volume [1366.6046]
_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
[
Nb Nb0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2324 0.5000 0.5000 1
] | 0.173 | 2.942 | 0.0972 | 0.7841 |
MP | Ca4MnFe3O10 | data_[Ca8Mn2Fe6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6324]
_cell_length_b [5.4407]
_cell_length_c [16.1978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4MnFe3O10]
_chemical_formula_sum '[Ca8 Mn2 Fe6 O20]'
_cell_volume [465.6329]
_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 4 0.1339 0.0203 0.6091 1
Ca Ca1 4 0.4157 0.0232 0.8908 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
Fe Fe3 4 0.1836 0.5515 0.7477 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 4 0.1324 0.5906 0.2502 1
O O6 4 0.2051 0.0268 0.1365 1
O O7 4 0.2198 0.2309 0.4840 1
O O8 4 0.2543 0.7347 0.4845 1
O O9 4 0.4344 0.0362 0.3521 1
] | 1.43 | 0.029 | 0.3839 | 0.0354 |
MP | TlAgSe | data_[Tl4Ag4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4751]
_cell_length_b [4.7009]
_cell_length_c [7.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlAgSe]
_chemical_formula_sum '[Tl4 Ag4 Se4]'
_cell_volume [306.2201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0008 0.7500 0.1836 1
Ag Ag1 4 0.1753 0.2500 0.4156 1
Se Se2 4 0.1846 0.7500 0.5997 1
] | 0.6 | 0.0 | 0.2308 | 0.0 |
MP | ZnCuTeCl2O3 | data_[Zn8Cu8Te8Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [10.2592]
_cell_length_b [15.7972]
_cell_length_c [7.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [ZnCuTeCl2O3]
_chemical_formula_sum '[Zn8 Cu8 Te8 Cl16 O24]'
_cell_volume [1218.6203]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0083 0.6176 0.3426 1
Cu Cu1 8 0.2365 0.0469 0.3858 1
Te Te2 8 0.0132 0.0945 0.6996 1
Cl Cl3 8 0.0771 0.2174 0.3337 1
Cl Cl4 8 0.2087 0.6240 0.4596 1
O O5 8 0.0578 0.0196 0.3121 1
O O6 8 0.0848 0.0816 0.9342 1
O O7 8 0.1891 0.0597 0.6372 1
] | 0.0 | 0.009 | 0.0 | 0.014 |
MP | NaSm(PS3)2 | data_[Na4Sm4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7562]
_cell_length_b [7.4038]
_cell_length_c [11.1742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSm(PS3)2]
_chemical_formula_sum '[Na4 Sm4 P8 S24]'
_cell_volume [906.6099]
_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 4 0.3600 0.6093 0.6210 1
Sm Sm1 4 0.1526 0.1102 0.4090 1
P P2 4 0.1754 0.6029 0.2502 1
P P3 4 0.3061 0.1155 0.7506 1
S S4 4 0.0509 0.0207 0.8132 1
S S5 4 0.0922 0.6861 0.0646 1
S S6 4 0.1935 0.1864 0.1451 1
S S7 4 0.2812 0.7041 0.8665 1
S S8 4 0.3782 0.2006 0.9349 1
S S9 4 0.4108 0.0083 0.6617 1
] | 2.793 | 0.0 | 0.5314 | 0.0 |
MP | Bi2(CN2)3 | data_[Bi6C9N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.7685]
_cell_length_b [6.7685]
_cell_length_c [15.2821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Bi2(CN2)3]
_chemical_formula_sum '[Bi6 C9 N18]'
_cell_volume [606.3143]
_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
[
Bi Bi0 6 0.0000 0.0000 0.1749 1
C C1 9 0.0000 0.7246 0.0000 1
N N2 18 0.0193 0.5844 0.5923 1
] | 1.567 | 0.077 | 0.4027 | 0.076 |
MP | LiMn(PO3)4 | data_[Li4Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.3093]
_cell_length_b [9.3776]
_cell_length_c [12.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li4 Mn4 P16 O48]'
_cell_volume [816.8359]
_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 2 0.2583 0.0095 0.7517 1
Li Li1 2 0.7565 0.4865 0.2537 1
Mn Mn2 2 0.0161 0.2317 0.2498 1
Mn Mn3 2 0.5033 0.2694 0.7490 1
P P4 2 0.0192 0.2491 0.9991 1
P P5 2 0.2472 0.4814 0.9971 1
P P6 2 0.2519 0.0205 0.0006 1
P P7 2 0.4804 0.2476 0.9977 1
P P8 2 0.5280 0.2454 0.5019 1
P P9 2 0.7472 0.0278 0.5010 1
P P10 2 0.7497 0.4681 0.5023 1
P P11 2 0.9708 0.2485 0.5016 1
O O12 2 0.0633 0.3113 0.1272 1
O O13 2 0.0661 0.0603 0.3750 1
O O14 2 0.0685 0.3728 0.9383 1
O O15 2 0.1644 0.1771 0.6208 1
O O16 2 0.1847 0.4371 0.3722 1
O O17 2 0.1918 0.1311 0.0642 1
O O18 2 0.3042 0.1327 0.9322 1
O O19 2 0.3131 0.4455 0.6274 1
O O20 2 0.3360 0.1735 0.3809 1
O O21 2 0.4262 0.3735 0.0536 1
O O22 2 0.4331 0.0567 0.6240 1
O O23 2 0.4373 0.3109 0.8692 1
O O24 2 0.5597 0.0526 0.8820 1
O O25 2 0.5620 0.3190 0.6227 1
O O26 2 0.5636 0.3623 0.4307 1
O O27 2 0.6785 0.1894 0.1235 1
O O28 2 0.7035 0.4599 0.8785 1
O O29 2 0.7096 0.1359 0.5782 1
O O30 2 0.7929 0.4528 0.1208 1
O O31 2 0.7931 0.1346 0.4297 1
O O32 2 0.8189 0.1923 0.8759 1
O O33 2 0.9294 0.3216 0.3795 1
O O34 2 0.9319 0.3604 0.5753 1
O O35 2 0.9407 0.0509 0.1207 1
] | 0.115 | 0.115 | 0.0716 | 0.1033 |
MP | MgSiN2 | data_[Mg4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.6282]
_cell_length_b [4.6282]
_cell_length_c [8.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgSiN2]
_chemical_formula_sum '[Mg4 Si4 N8]'
_cell_volume [173.0284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
N N2 8 0.1869 0.7500 0.6250 1
] | 3.684 | 0.029 | 0.5976 | 0.0354 |
MP | K2SN2O5 | data_[K8S4N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1149]
_cell_length_b [8.2409]
_cell_length_c [7.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SN2O5]
_chemical_formula_sum '[K8 S4 N8 O20]'
_cell_volume [601.6061]
_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 8 0.1897 0.0116 0.5535 1
S S1 4 0.0031 0.7500 0.8557 1
N N2 4 0.0355 0.2500 0.9019 1
N N3 4 0.0635 0.7500 0.2142 1
O O4 8 0.0589 0.1012 0.2107 1
O O5 4 0.0276 0.7500 0.3867 1
O O6 4 0.1478 0.7500 0.8441 1
O O7 4 0.1611 0.2500 0.8605 1
] | 3.237 | 0.287 | 0.5664 | 0.2024 |
MP | CsBa2Ni2F9 | data_[Cs3Ba6Ni6F27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9301]
_cell_length_b [5.9301]
_cell_length_c [21.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsBa2Ni2F9]
_chemical_formula_sum '[Cs3 Ba6 Ni6 F27]'
_cell_volume [658.3610]
_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
[
Cs Cs0 3 0.0000 0.0000 0.7871 1
Ba Ba1 3 0.0000 0.0000 0.0014 1
Ba Ba2 3 0.0000 0.0000 0.2059 1
Ni Ni3 3 0.0000 0.0000 0.3914 1
Ni Ni4 3 0.0000 0.0000 0.6127 1
F F5 9 0.0002 0.5001 0.2332 1
F F6 9 0.0064 0.5032 0.7697 1
F F7 9 0.0124 0.5062 0.9976 1
] | 4.578 | 0.128 | 0.6511 | 0.112 |
MP | Ca3Zr2O7 | data_[Ca12Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [20.0500]
_cell_length_b [5.8053]
_cell_length_c [5.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Zr2O7]
_chemical_formula_sum '[Ca12 Zr8 O28]'
_cell_volume [677.5890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1927 0.2546 0.7500 1
Ca Ca1 4 0.0000 0.2774 0.7500 1
Zr Zr2 8 0.1016 0.2458 0.2500 1
O O3 8 0.0759 0.5000 0.0000 1
O O4 8 0.1281 0.0000 0.0000 1
O O5 8 0.2011 0.3556 0.2500 1
O O6 4 0.0000 0.1284 0.2500 1
] | 3.323 | 0.047 | 0.5727 | 0.0518 |
MP | ZnNi4O5 | data_[Zn4Ni16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0880]
_cell_length_b [3.0055]
_cell_length_c [9.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnNi4O5]
_chemical_formula_sum '[Zn4 Ni16 O20]'
_cell_volume [383.2694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1001 0.0000 0.2999 1
Ni Ni1 4 0.1003 0.5000 0.8006 1
Ni Ni2 4 0.2002 0.0000 0.6008 1
Ni Ni3 4 0.2003 0.5000 0.0991 1
Ni Ni4 2 0.0000 0.0000 0.0000 1
Ni Ni5 2 0.0000 0.5000 0.5000 1
O O6 4 0.0489 0.5000 0.1469 1
O O7 4 0.0513 0.0000 0.6495 1
O O8 4 0.1506 0.0000 0.9501 1
O O9 4 0.1510 0.5000 0.4534 1
O O10 4 0.2485 0.5000 0.7514 1
] | 2.063 | 0.057 | 0.462 | 0.0602 |
MP | Ba3In2O5F2 | data_[Ba6In4O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2487]
_cell_length_b [4.2487]
_cell_length_c [23.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3In2O5F2]
_chemical_formula_sum '[Ba6 In4 O10 F4]'
_cell_volume [418.6202]
_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 4 0.0000 0.0000 0.3238 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0911 1
O O3 8 0.0000 0.5000 0.1037 1
O O4 2 0.0000 0.0000 0.0000 1
F F5 4 0.0000 0.0000 0.2051 1
] | 1.587 | 0.02 | 0.4054 | 0.0264 |
MP | V2H15(NO4)3 | data_[V8H60N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1424]
_cell_length_b [10.6595]
_cell_length_c [17.6259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2H15(NO4)3]
_chemical_formula_sum '[V8 H60 N12 O48]'
_cell_volume [1524.8841]
_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 4 0.2255 0.1911 0.9349 1
V V1 4 0.2789 0.0986 0.3069 1
H H2 4 0.0442 0.5821 0.6694 1
H H3 4 0.0696 0.6047 0.4987 1
H H4 4 0.1155 0.6178 0.0149 1
H H5 4 0.1755 0.5968 0.8454 1
H H6 4 0.2046 0.0998 0.6059 1
H H7 4 0.2241 0.6445 0.7297 1
H H8 4 0.2421 0.0533 0.4538 1
H H9 4 0.2461 0.5843 0.3972 1
H H10 4 0.2843 0.5846 0.0614 1
H H11 4 0.2933 0.7448 0.3846 1
H H12 4 0.3223 0.1553 0.7977 1
H H13 4 0.3544 0.1642 0.1830 1
H H14 4 0.3718 0.6113 0.1976 1
H H15 4 0.4282 0.6523 0.4426 1
H H16 4 0.4541 0.7048 0.1454 1
N N17 4 0.1282 0.6546 0.6869 1
N N18 4 0.2496 0.1480 0.6552 1
N N19 4 0.3254 0.6589 0.4054 1
O O20 4 0.0044 0.6560 0.4605 1
O O21 4 0.0548 0.2420 0.4948 1
O O22 4 0.0952 0.1170 0.2664 1
O O23 4 0.0962 0.7406 0.1585 1
O O24 4 0.1259 0.0630 0.8958 1
O O25 4 0.2064 0.5562 0.0188 1
O O26 4 0.2559 0.1230 0.4164 1
O O27 4 0.2805 0.5755 0.8253 1
O O28 4 0.3415 0.2191 0.8371 1
O O29 4 0.3722 0.1411 0.9971 1
O O30 4 0.4026 0.1122 0.2250 1
O O31 4 0.4103 0.6184 0.1466 1
] | 0.042 | 0.448 | 0.0329 | 0.275 |
MP | K2NiH12(SeO7)2 | data_[K4Ni2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3277]
_cell_length_b [12.4855]
_cell_length_c [9.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NiH12(SeO7)2]
_chemical_formula_sum '[K4 Ni2 H24 Se4 O28]'
_cell_volume [705.4919]
_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 4 0.3403 0.6591 0.1372 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0085 0.6831 0.3636 1
H H3 4 0.0730 0.0951 0.2653 1
H H4 4 0.0894 0.6272 0.7411 1
H H5 4 0.3106 0.5855 0.7041 1
H H6 4 0.3345 0.1371 0.0282 1
H H7 4 0.3361 0.0493 0.9019 1
Se Se8 4 0.2730 0.1368 0.5883 1
O O9 4 0.0296 0.1788 0.6110 1
O O10 4 0.0323 0.6082 0.3335 1
O O11 4 0.1629 0.6134 0.6585 1
O O12 4 0.2445 0.0699 0.4274 1
O O13 4 0.2980 0.0609 0.9992 1
O O14 4 0.3944 0.0544 0.7280 1
O O15 4 0.4374 0.2425 0.5886 1
] | 3.612 | 0.0 | 0.5928 | 0.0 |
MP | Ba2DyNbO6 | data_[Ba8Dy4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5598]
_cell_length_b [8.5598]
_cell_length_c [8.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2DyNbO6]
_chemical_formula_sum '[Ba8 Dy4 Nb4 O24]'
_cell_volume [627.1868]
_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 8 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2369 1
] | 2.851 | 0.0 | 0.5362 | 0.0 |
MP | Er3GaS6 | data_[Er12Ga4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6211]
_cell_length_b [13.2174]
_cell_length_c [6.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3GaS6]
_chemical_formula_sum '[Er12 Ga4 S24]'
_cell_volume [902.5055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1850 0.0993 0.2467 1
Er Er1 4 0.0000 0.4026 0.3367 1
Ga Ga2 4 0.0000 0.2011 0.7111 1
S S3 8 0.1627 0.4696 0.0428 1
S S4 8 0.1663 0.2679 0.5288 1
S S5 4 0.0000 0.0396 0.5636 1
S S6 4 0.0000 0.2174 0.0646 1
] | 2.106 | 0.0 | 0.4666 | 0.0 |
MP | NbBO4 | data_[Nb4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.3277]
_cell_length_b [6.3277]
_cell_length_c [5.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NbBO4]
_chemical_formula_sum '[Nb4 B4 O16]'
_cell_volume [221.5323]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1768 0.3249 1
] | 2.459 | 0.0 | 0.5018 | 0.0 |
MP | Ba3EuRu2O9 | data_[Ba6Eu2Ru4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0093]
_cell_length_b [6.0093]
_cell_length_c [14.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3EuRu2O9]
_chemical_formula_sum '[Ba6 Eu2 Ru4 O18]'
_cell_volume [460.3690]
_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 4 0.3333 0.6667 0.9019 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Eu Eu2 2 0.0000 0.0000 0.0000 1
Ru Ru3 4 0.3333 0.6667 0.1653 1
O O4 12 0.1789 0.3578 0.0914 1
O O5 6 0.0174 0.5087 0.2500 1
] | 0.022 | 0.0 | 0.0198 | 0.0 |
MP | Li4Fe3WO8 | data_[Li12Fe9W3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1825]
_cell_length_b [6.1825]
_cell_length_c [14.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Fe3WO8]
_chemical_formula_sum '[Li12 Fe9 W3 O24]'
_cell_volume [486.4417]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
W W3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0363 0.5181 0.7463 1
O O5 6 0.0000 0.0000 0.2641 1
] | 2.198 | 0.048 | 0.4762 | 0.0526 |
MP | Cd(InSe2)2 | data_[Cd1In2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.9121]
_cell_length_b [5.9121]
_cell_length_c [6.0795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cd(InSe2)2]
_chemical_formula_sum '[Cd1 In2 Se4]'
_cell_volume [212.4931]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Se Se2 4 0.2731 0.2731 0.2345 1
] | 0.871 | 0.004 | 0.2904 | 0.0073 |
MP | AlGaN2 | data_[Al1Ga1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.1642]
_cell_length_b [3.1642]
_cell_length_c [4.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [AlGaN2]
_chemical_formula_sum '[Al1 Ga1 N2]'
_cell_volume [44.7271]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.2612 1
] | 2.664 | 0.015 | 0.5203 | 0.021 |
MP | SrMgPb2 | data_[Sr2Mg2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0767]
_cell_length_b [13.6012]
_cell_length_c [19.2335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrMgPb2]
_chemical_formula_sum '[Sr2 Mg2 Pb4]'
_cell_volume [3159.2367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.2335 0.0000 0.0000 1
] | 0.422 | 1.502 | 0.1831 | 0.5682 |
MP | Ba2(InAs)5 | data_[Ba8In20As20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7506]
_cell_length_b [4.3788]
_cell_length_c [18.2692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2(InAs)5]
_chemical_formula_sum '[Ba8 In20 As20]'
_cell_volume [1420.0100]
_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 4 0.0210 0.2500 0.6205 1
Ba Ba1 4 0.0430 0.2500 0.1303 1
In In2 4 0.1568 0.2500 0.8120 1
In In3 4 0.1702 0.7500 0.9724 1
In In4 4 0.1724 0.2500 0.4414 1
In In5 4 0.1877 0.7500 0.2783 1
In In6 4 0.2113 0.7500 0.6270 1
As As7 4 0.0811 0.2500 0.9430 1
As As8 4 0.1025 0.2500 0.3093 1
As As9 4 0.1059 0.7500 0.7366 1
As As10 4 0.1135 0.7500 0.5119 1
As As11 4 0.1954 0.7500 0.1257 1
] | 0.221 | 0.0 | 0.1163 | 0.0 |
MP | RbBi3Se5 | data_[Rb12Bi36Se60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [37.0315]
_cell_length_b [4.3727]
_cell_length_c [25.0757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbBi3Se5]
_chemical_formula_sum '[Rb12 Bi36 Se60]'
_cell_volume [3525.3138]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0226 0.5000 0.7115 1
Rb Rb1 4 0.1614 0.5000 0.1518 1
Rb Rb2 4 0.1734 0.0000 0.6925 1
Bi Bi3 4 0.0436 0.5000 0.1605 1
Bi Bi4 4 0.0887 0.0000 0.4850 1
Bi Bi5 4 0.1114 0.5000 0.9382 1
Bi Bi6 4 0.1119 0.0000 0.3240 1
Bi Bi7 4 0.1569 0.0000 0.8401 1
Bi Bi8 4 0.1945 0.5000 0.4918 1
Bi Bi9 4 0.2228 0.0000 0.0544 1
Bi Bi10 4 0.2251 0.5000 0.3419 1
Bi Bi11 2 0.0000 0.0000 0.0000 1
Bi Bi12 2 0.0000 0.5000 0.5000 1
Se Se13 4 0.0007 0.0000 0.4200 1
Se Se14 4 0.0298 0.0000 0.2347 1
Se Se15 4 0.0324 0.5000 0.9551 1
Se Se16 4 0.0758 0.0000 0.1212 1
Se Se17 4 0.0829 0.0000 0.8482 1
Se Se18 4 0.0921 0.5000 0.5613 1
Se Se19 4 0.1033 0.5000 0.4067 1
Se Se20 4 0.1300 0.5000 0.7576 1
Se Se21 4 0.1326 0.5000 0.2695 1
Se Se22 4 0.1418 0.0000 0.0326 1
Se Se23 4 0.1866 0.0000 0.5612 1
Se Se24 4 0.1915 0.5000 0.9480 1
Se Se25 4 0.2125 0.0000 0.4230 1
Se Se26 4 0.2358 0.0000 0.2802 1
Se Se27 4 0.2482 0.0000 0.8618 1
] | 0.57 | 0.025 | 0.2233 | 0.0315 |
MP | LiBi4P7O24 | data_[Li2Bi8P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0055]
_cell_length_b [11.1368]
_cell_length_c [11.6240]
_cell_angle_alpha [112.2809]
_cell_angle_beta [108.8895]
_cell_angle_gamma [104.8619]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiBi4P7O24]
_chemical_formula_sum '[Li2 Bi8 P14 O48]'
_cell_volume [1124.2391]
_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 2 0.0331 0.3270 0.6179 1
Bi Bi1 2 0.0792 0.7121 0.0643 1
Bi Bi2 2 0.2409 0.8247 0.7468 1
Bi Bi3 2 0.3733 0.2331 0.8885 1
Bi Bi4 2 0.4281 0.5987 0.4036 1
P P5 2 0.0023 0.0257 0.2270 1
P P6 2 0.0762 0.3354 0.2988 1
P P7 2 0.2232 0.8148 0.4259 1
P P8 2 0.2444 0.1153 0.5043 1
P P9 2 0.2993 0.5234 0.0374 1
P P10 2 0.3987 0.9636 0.1410 1
P P11 2 0.4839 0.2747 0.2363 1
O O12 2 0.0051 0.3415 0.3942 1
O O13 2 0.0120 0.6582 0.8288 1
O O14 2 0.0225 0.9128 0.1245 1
O O15 2 0.0734 0.1730 0.2332 1
O O16 2 0.0822 0.0539 0.3852 1
O O17 2 0.0946 0.7257 0.2767 1
O O18 2 0.1514 0.0078 0.7997 1
O O19 2 0.1545 0.5314 0.0210 1
O O20 2 0.1581 0.8009 0.5224 1
O O21 2 0.2315 0.4415 0.3820 1
O O22 2 0.2385 0.1663 0.6411 1
O O23 2 0.2547 0.3674 0.9221 1
O O24 2 0.2844 0.9817 0.4664 1
O O25 2 0.3113 0.8709 0.1812 1
O O26 2 0.3261 0.9182 0.9867 1
O O27 2 0.3413 0.2217 0.4868 1
O O28 2 0.3494 0.7793 0.4457 1
O O29 2 0.3591 0.6878 0.7266 1
O O30 2 0.3869 0.6310 0.0084 1
O O31 2 0.3910 0.5544 0.1870 1
O O32 2 0.3934 0.2536 0.0938 1
O O33 2 0.4166 0.1249 0.2338 1
O O34 2 0.4465 0.0245 0.8076 1
O O35 2 0.4739 0.3848 0.3580 1
] | 3.827 | 0.059 | 0.6069 | 0.0618 |
MP | K8Ti4C16O45 | data_[K8Ti4C16O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9330]
_cell_length_b [11.2833]
_cell_length_c [11.6868]
_cell_angle_alpha [67.7108]
_cell_angle_beta [86.7731]
_cell_angle_gamma [78.6314]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K8Ti4C16O45]
_chemical_formula_sum '[K8 Ti4 C16 O45]'
_cell_volume [1187.9226]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0239 0.0967 0.3845 1
K K1 1 0.0797 0.6328 0.0485 1
K K2 1 0.2679 0.4643 0.7745 1
K K3 1 0.3120 0.7920 0.2526 1
K K4 1 0.6770 0.2069 0.7530 1
K K5 1 0.7301 0.5530 0.2179 1
K K6 1 0.9158 0.3750 0.9447 1
K K7 1 0.9988 0.0060 0.9918 1
Ti Ti8 1 0.3348 0.1914 0.5361 1
Ti Ti9 1 0.4559 0.1015 0.2796 1
Ti Ti10 1 0.5434 0.8970 0.7201 1
Ti Ti11 1 0.6642 0.8081 0.4641 1
C C12 1 0.0836 0.1499 0.6708 1
C C13 1 0.1460 0.2365 0.7223 1
C C14 1 0.2116 0.1558 0.1317 1
C C15 1 0.2496 0.2919 0.1004 1
C C16 1 0.2651 0.4629 0.3474 1
C C17 1 0.3076 0.7736 0.8127 1
C C18 1 0.3257 0.8336 0.9120 1
C C19 1 0.4191 0.4360 0.3937 1
C C20 1 0.5807 0.5625 0.6034 1
C C21 1 0.6725 0.1668 0.0874 1
C C22 1 0.6950 0.2203 0.1901 1
C C23 1 0.7336 0.5361 0.6487 1
C C24 1 0.7489 0.7087 0.8984 1
C C25 1 0.7859 0.8450 0.8673 1
C C26 1 0.8590 0.7662 0.2792 1
C C27 1 0.9154 0.8562 0.3304 1
O O28 1 0.0232 0.8968 0.2915 1
O O29 1 0.0943 0.2613 0.8116 1
O O30 1 0.1039 0.1445 0.0931 1
O O31 1 0.1573 0.1252 0.5832 1
O O32 1 0.1775 0.3916 0.0250 1
O O33 1 0.2077 0.3637 0.4017 1
O O34 1 0.2168 0.5698 0.2670 1
O O35 1 0.2291 0.6964 0.8310 1
O O36 1 0.2406 0.8899 0.4785 1
O O37 1 0.2418 0.8257 0.9966 1
O O38 1 0.2520 0.2769 0.6621 1
O O39 1 0.3004 0.0597 0.2068 1
O O40 1 0.3555 0.2869 0.1610 1
O O41 1 0.3679 0.1245 0.4116 1
O O42 1 0.3851 0.8110 0.7176 1
O O43 1 0.4334 0.8847 0.8931 1
O O44 1 0.4556 0.0706 0.6522 1
O O45 1 0.4557 0.1702 0.9179 1
O O46 1 0.4573 0.3231 0.4812 1
O O47 1 0.4905 0.5246 0.0398 1
O O48 1 0.4913 0.5187 0.3449 1
O O49 1 0.5081 0.4800 0.6522 1
O O50 1 0.5124 0.4738 0.9624 1
O O51 1 0.5369 0.8279 0.0844 1
O O52 1 0.5432 0.6753 0.5152 1
O O53 1 0.5453 0.9301 0.3448 1
O O54 1 0.5643 0.1163 0.1059 1
O O55 1 0.6111 0.1906 0.2811 1
O O56 1 0.6259 0.8735 0.5870 1
O O57 1 0.6436 0.7129 0.8373 1
O O58 1 0.6958 0.9401 0.7927 1
O O59 1 0.7540 0.7231 0.3389 1
O O60 1 0.7545 0.1775 0.0011 1
O O61 1 0.7748 0.1830 0.4992 1
O O62 1 0.7847 0.2988 0.4621 1
O O63 1 0.7848 0.4282 0.7266 1
O O64 1 0.7853 0.2852 0.1796 1
O O65 1 0.7903 0.6361 0.5966 1
O O66 1 0.8178 0.6093 0.9773 1
O O67 1 0.8378 0.8843 0.4134 1
O O68 1 0.8898 0.8576 0.9104 1
O O69 1 0.9123 0.7434 0.1895 1
O O70 1 0.9758 0.1119 0.7102 1
O O71 1 0.9838 0.3677 0.3197 1
O O72 1 0.9893 0.5821 0.7111 1
] | 0.358 | 0.731 | 0.1637 | 0.3767 |
MP | KNbCl6 | data_[K3Nb3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2950]
_cell_length_b [7.2950]
_cell_length_c [18.5443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KNbCl6]
_chemical_formula_sum '[K3 Nb3 Cl18]'
_cell_volume [854.6496]
_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
[
K K0 3 0.0000 0.0000 0.2872 1
Nb Nb1 3 0.0000 0.0000 0.0019 1
Cl Cl2 9 0.0273 0.5136 0.7438 1
Cl Cl3 9 0.1790 0.3580 0.5951 1
] | 2.228 | 0.001 | 0.4793 | 0.0024 |
MP | La2GaN3 | data_[La16Ga8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7424]
_cell_length_b [10.9793]
_cell_length_c [12.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2GaN3]
_chemical_formula_sum '[La16 Ga8 N24]'
_cell_volume [755.6842]
_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
[
La La0 8 0.2382 0.1058 0.4253 1
La La1 8 0.2398 0.7931 0.3493 1
Ga Ga2 8 0.2298 0.4983 0.3375 1
N N3 8 0.1740 0.3213 0.3704 1
N N4 8 0.2186 0.1005 0.0270 1
N N5 4 0.0000 0.0084 0.7500 1
N N6 4 0.0000 0.3996 0.7500 1
] | 1.803 | 0.0 | 0.4325 | 0.0 |
MP | Na3LiBe2F8 | data_[Na12Li4Be8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5996]
_cell_length_b [9.8478]
_cell_length_c [10.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3LiBe2F8]
_chemical_formula_sum '[Na12 Li4 Be8 F32]'
_cell_volume [652.2240]
_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 4 0.1668 0.0770 0.3922 1
Na Na1 4 0.3553 0.7170 0.1328 1
Na Na2 4 0.3561 0.1101 0.0792 1
Li Li3 4 0.0478 0.1240 0.8008 1
Be Be4 4 0.1032 0.6625 0.4110 1
Be Be5 4 0.3771 0.0821 0.6618 1
F F6 4 0.0096 0.2208 0.9670 1
F F7 4 0.0420 0.0557 0.1616 1
F F8 4 0.1466 0.7223 0.8096 1
F F9 4 0.1769 0.0016 0.6168 1
F F10 4 0.3043 0.5961 0.4706 1
F F11 4 0.3243 0.1836 0.7767 1
F F12 4 0.4385 0.1649 0.5397 1
F F13 4 0.4607 0.0221 0.2850 1
] | 7.146 | 0.008 | 0.7636 | 0.0128 |
MP | Na5ErH6WO10 | data_[Na40Er8H48W8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0135]
_cell_length_b [16.4641]
_cell_length_c [11.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5ErH6WO10]
_chemical_formula_sum '[Na40 Er8 H48 W8 O80]'
_cell_volume [2279.2412]
_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
[
Na Na0 8 0.1262 0.4548 0.1201 1
Na Na1 8 0.1290 0.0544 0.1236 1
Na Na2 8 0.2489 0.4407 0.5017 1
Na Na3 8 0.2493 0.1519 0.9940 1
Na Na4 4 0.0000 0.1911 0.2500 1
Na Na5 4 0.0000 0.2526 0.7500 1
Er Er6 4 0.0000 0.0429 0.7500 1
Er Er7 4 0.0000 0.4576 0.7500 1
H H8 8 0.0276 0.3321 0.9589 1
H H9 8 0.0308 0.1761 0.9524 1
H H10 8 0.0561 0.3932 0.4273 1
H H11 8 0.0791 0.0990 0.4764 1
H H12 8 0.1704 0.4031 0.7588 1
H H13 8 0.1817 0.0837 0.7528 1
W W14 8 0.2142 0.2478 0.6670 1
O O15 8 0.0570 0.0496 0.4194 1
O O16 8 0.0606 0.4521 0.4260 1
O O17 8 0.0623 0.3614 0.9223 1
O O18 8 0.0623 0.1402 0.9188 1
O O19 8 0.0796 0.2536 0.4887 1
O O20 8 0.1744 0.0431 0.8083 1
O O21 8 0.1754 0.4523 0.8094 1
O O22 8 0.1902 0.2577 0.8035 1
O O23 8 0.1933 0.1710 0.3103 1
O O24 8 0.2270 0.3520 0.3145 1
] | 3.927 | 0.011 | 0.6132 | 0.0164 |
MP | Li5Cr17(SiO16)2 | data_[Li10Cr34Si4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9047]
_cell_length_b [11.6905]
_cell_length_c [8.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5Cr17(SiO16)2]
_chemical_formula_sum '[Li10 Cr34 Si4 O64]'
_cell_volume [1175.2996]
_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 4 0.4995 0.2464 0.2478 1
Li Li1 2 0.2464 0.5000 0.7558 1
Li Li2 2 0.2543 0.0000 0.7547 1
Li Li3 2 0.4979 0.0000 0.9964 1
Cr Cr4 4 0.0005 0.3773 0.6254 1
Cr Cr5 4 0.1266 0.2540 0.8803 1
Cr Cr6 4 0.2489 0.2530 0.4996 1
Cr Cr7 4 0.2528 0.1298 0.1249 1
Cr Cr8 4 0.3734 0.2513 0.8810 1
Cr Cr9 4 0.4998 0.3772 0.6220 1
Cr Cr10 2 0.0011 0.0000 0.0025 1
Cr Cr11 2 0.1219 0.5000 0.3688 1
Cr Cr12 2 0.1223 0.0000 0.3782 1
Cr Cr13 2 0.3767 0.5000 0.3698 1
Cr Cr14 2 0.3778 0.0000 0.3763 1
Si Si15 4 0.2463 0.3764 0.1168 1
O O16 4 0.0006 0.3858 0.3867 1
O O17 4 0.0026 0.1308 0.8676 1
O O18 4 0.1203 0.2480 0.6396 1
O O19 4 0.1427 0.2663 0.1177 1
O O20 4 0.2486 0.1194 0.3670 1
O O21 4 0.2493 0.3707 0.9058 1
O O22 4 0.2508 0.1399 0.8922 1
O O23 4 0.2510 0.3815 0.3365 1
O O24 4 0.3566 0.2677 0.1184 1
O O25 4 0.3798 0.2515 0.6391 1
O O26 4 0.4982 0.1387 0.8618 1
O O27 4 0.4995 0.3856 0.3855 1
O O28 2 0.1133 0.0000 0.6120 1
O O29 2 0.1167 0.5000 0.6064 1
O O30 2 0.1358 0.0000 0.1319 1
O O31 2 0.1508 0.5000 0.1274 1
O O32 2 0.3515 0.5000 0.1255 1
O O33 2 0.3607 0.0000 0.1403 1
O O34 2 0.3837 0.5000 0.6065 1
O O35 2 0.3874 0.0000 0.6127 1
] | 1.093 | 0.074 | 0.3313 | 0.0737 |
MP | MoC4(O2F3)2 | data_[Mo2C8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0123]
_cell_length_b [8.7179]
_cell_length_c [9.3284]
_cell_angle_alpha [88.6338]
_cell_angle_beta [87.8657]
_cell_angle_gamma [78.7141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoC4(O2F3)2]
_chemical_formula_sum '[Mo2 C8 O8 F12]'
_cell_volume [479.0874]
_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
[
Mo Mo0 2 0.1930 0.5843 0.9512 1
C C1 2 0.0306 0.3582 0.7417 1
C C2 2 0.0392 0.2787 0.5927 1
C C3 2 0.3094 0.2561 0.1193 1
C C4 2 0.4795 0.1222 0.1941 1
O O5 2 0.1047 0.2453 0.1264 1
O O6 2 0.1212 0.6743 0.1716 1
O O7 2 0.1759 0.4419 0.7595 1
O O8 2 0.3984 0.3640 0.0597 1
F F9 2 0.1288 0.1236 0.6074 1
F F10 2 0.1700 0.3401 0.4943 1
F F11 2 0.1716 0.7060 0.4591 1
F F12 2 0.3527 0.9437 0.9015 1
F F13 2 0.3770 0.0093 0.2486 1
F F14 2 0.4182 0.8179 0.6986 1
] | 1.475 | 0.313 | 0.3902 | 0.2151 |
MP | ZnH8C2N4(ClO)2 | data_[Zn2H16C4N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3950]
_cell_length_b [6.9605]
_cell_length_c [11.9767]
_cell_angle_alpha [88.6142]
_cell_angle_beta [76.0827]
_cell_angle_gamma [66.4975]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH8C2N4(ClO)2]
_chemical_formula_sum '[Zn2 H16 C4 N8 Cl4 O4]'
_cell_volume [472.9870]
_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 2 0.4769 0.3366 0.7491 1
H H1 2 0.0009 0.1734 0.0952 1
H H2 2 0.0105 0.3303 0.8140 1
H H3 2 0.0676 0.3194 0.3567 1
H H4 2 0.1666 0.6527 0.0478 1
H H5 2 0.2350 0.0164 0.5927 1
H H6 2 0.2682 0.7544 0.5772 1
H H7 2 0.3107 0.0529 0.0718 1
H H8 2 0.3330 0.1226 0.2811 1
C C9 2 0.0660 0.0253 0.3434 1
C C10 2 0.1910 0.1956 0.9348 1
N N11 2 0.0032 0.6868 0.1004 1
N N12 2 0.1642 0.9078 0.6039 1
N N13 2 0.1652 0.1302 0.0414 1
N N14 2 0.1678 0.1637 0.3326 1
Cl Cl15 2 0.2929 0.3599 0.6066 1
Cl Cl16 2 0.4238 0.6353 0.8413 1
O O17 2 0.1804 0.8317 0.3057 1
O O18 2 0.3991 0.1464 0.8685 1
] | 4.756 | 0.0 | 0.6606 | 0.0 |
MP | Li5Mn17(SiO16)2 | data_[Li5Mn17Si2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3488]
_cell_length_b [8.4289]
_cell_length_c [8.6337]
_cell_angle_alpha [90.3443]
_cell_angle_beta [90.0481]
_cell_angle_gamma [90.6387]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn17(SiO16)2]
_chemical_formula_sum '[Li5 Mn17 Si2 O32]'
_cell_volume [607.5068]
_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 0.0023 0.9932 0.9979 1
Li Li1 1 0.0064 0.5017 0.5080 1
Li Li2 1 0.2461 0.7539 0.2436 1
Li Li3 1 0.4949 0.4985 1.0000 1
Li Li4 1 0.4970 0.9883 0.5019 1
Mn Mn5 1 0.1263 0.8784 0.6354 1
Mn Mn6 1 0.1265 0.1219 0.3738 1
Mn Mn7 1 0.1312 0.3767 0.1183 1
Mn Mn8 1 0.2579 0.2522 0.7520 1
Mn Mn9 1 0.3660 0.1215 0.1221 1
Mn Mn10 1 0.3733 0.3784 0.3738 1
Mn Mn11 1 0.3760 0.6367 0.6243 1
Mn Mn12 1 0.6179 0.8643 0.1220 1
Mn Mn13 1 0.6212 0.1261 0.8712 1
Mn Mn14 1 0.6246 0.6296 0.3727 1
Mn Mn15 1 0.6257 0.3737 0.6247 1
Mn Mn16 1 0.7486 0.7518 0.7575 1
Mn Mn17 1 0.7501 0.2538 0.2457 1
Mn Mn18 1 0.8739 0.8739 0.3734 1
Mn Mn19 1 0.8744 0.1231 0.6335 1
Mn Mn20 1 0.8771 0.6244 0.1248 1
Mn Mn21 1 0.8839 0.3780 0.8635 1
Si Si22 1 0.1358 0.6298 0.8793 1
Si Si23 1 0.3634 0.8679 0.8867 1
O O24 1 0.1056 0.8910 0.3820 1
O O25 1 0.1062 0.1099 0.6272 1
O O26 1 0.1142 0.6141 0.0918 1
O O27 1 0.1372 0.1444 0.1205 1
O O28 1 0.1392 0.4217 0.8696 1
O O29 1 0.1436 0.6442 0.6597 1
O O30 1 0.1449 0.3553 0.3772 1
O O31 1 0.1470 0.8449 0.8876 1
O O32 1 0.3535 0.6548 0.8842 1
O O33 1 0.3624 0.1169 0.3455 1
O O34 1 0.3634 0.8746 0.6740 1
O O35 1 0.3643 0.3537 0.1382 1
O O36 1 0.3656 0.0854 0.8923 1
O O37 1 0.3803 0.8871 0.0982 1
O O38 1 0.3912 0.3925 0.6087 1
O O39 1 0.3966 0.6267 0.3776 1
O O40 1 0.5855 0.8740 0.8925 1
O O41 1 0.6028 0.1279 0.0983 1
O O42 1 0.6073 0.6365 0.5992 1
O O43 1 0.6139 0.3924 0.3926 1
O O44 1 0.6231 0.3665 0.8482 1
O O45 1 0.6360 0.8587 0.3545 1
O O46 1 0.6436 0.6104 0.1506 1
O O47 1 0.6442 0.1143 0.6462 1
O O48 1 0.8505 0.8552 0.1174 1
O O49 1 0.8582 0.6411 0.3780 1
O O50 1 0.8640 0.3535 0.6329 1
O O51 1 0.8754 0.1442 0.8551 1
O O52 1 0.8804 0.1132 0.3979 1
O O53 1 0.8900 0.8976 0.6302 1
O O54 1 0.8939 0.3862 0.1004 1
O O55 1 0.9154 0.6126 0.8653 1
] | 0.433 | 0.057 | 0.1863 | 0.0602 |
MP | Rb2AgPS4 | data_[Rb4Ag2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7244]
_cell_length_b [7.0363]
_cell_length_c [11.1474]
_cell_angle_alpha [95.6205]
_cell_angle_beta [106.9883]
_cell_angle_gamma [111.1339]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2AgPS4]
_chemical_formula_sum '[Rb4 Ag2 P2 S8]'
_cell_volume [458.1123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1506 0.2713 0.8995 1
Rb Rb1 2 0.4408 0.9780 0.6878 1
Ag Ag2 2 0.2205 0.4127 0.5832 1
P P3 2 0.1335 0.3572 0.2675 1
S S4 2 0.1246 0.1391 0.3789 1
S S5 2 0.1468 0.7680 0.8973 1
S S6 2 0.1489 0.6252 0.3738 1
S S7 2 0.4270 0.4403 0.2203 1
] | 2.264 | 0.0 | 0.4829 | 0.0 |
MP | TlAg(CN)2 | data_[Tl8Ag8C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8720]
_cell_length_b [14.8599]
_cell_length_c [8.6825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAg(CN)2]
_chemical_formula_sum '[Tl8 Ag8 C16 N16]'
_cell_volume [1014.9704]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2269 0.5477 0.9690 1
Tl Tl1 4 0.3026 0.2382 0.5268 1
Ag Ag2 4 0.2026 0.6793 0.4537 1
Ag Ag3 2 0.0000 0.0000 0.0000 1
Ag Ag4 2 0.5000 0.0000 0.0000 1
C C5 4 0.0349 0.6639 0.2654 1
C C6 4 0.1116 0.0682 0.8202 1
C C7 4 0.3503 0.6831 0.6572 1
C C8 4 0.4748 0.0638 0.2120 1
N N9 4 0.0536 0.1463 0.3429 1
N N10 4 0.1668 0.1008 0.7094 1
N N11 4 0.4138 0.6791 0.7821 1
N N12 4 0.4713 0.0884 0.3411 1
] | 2.808 | 0.26 | 0.5326 | 0.1886 |
MP | La4As2(S2O)3 | data_[La16As8S24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [12.1542]
_cell_length_b [19.2031]
_cell_length_c [5.9070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [La4As2(S2O)3]
_chemical_formula_sum '[La16 As8 S24 O12]'
_cell_volume [1378.6884]
_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 8 0.1010 0.4255 0.4977 1
La La1 8 0.1078 0.2785 0.9980 1
As As2 8 0.1242 0.1048 0.6163 1
S S3 8 0.1319 0.2209 0.5039 1
S S4 8 0.1586 0.1232 0.9866 1
S S5 8 0.2021 0.4243 0.0018 1
O O6 8 0.0000 0.3437 0.2534 1
O O7 4 0.0000 0.5000 0.2545 1
] | 1.912 | 0.0 | 0.4453 | 0.0 |
MP | Nb2O3F2 | data_[Nb4O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2216]
_cell_length_b [5.7825]
_cell_length_c [6.9292]
_cell_angle_alpha [104.3537]
_cell_angle_beta [109.5733]
_cell_angle_gamma [91.4959]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2O3F2]
_chemical_formula_sum '[Nb4 O6 F4]'
_cell_volume [189.6067]
_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
[
Nb Nb0 2 0.0693 0.6730 0.1918 1
Nb Nb1 2 0.4251 0.8066 0.8213 1
O O2 2 0.1459 0.5169 0.7271 1
O O3 2 0.2537 0.3544 0.0981 1
O O4 2 0.3484 0.8507 0.0939 1
F F5 2 0.0779 0.9974 0.7163 1
F F6 2 0.3858 0.7544 0.4978 1
] | 0.21 | 0.028 | 0.1121 | 0.0345 |
MP | Ga5CuTe8 | data_[Ga5Cu1Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.9769]
_cell_length_b [5.9769]
_cell_length_c [12.1068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Ga5CuTe8]
_chemical_formula_sum '[Ga5 Cu1 Te8]'
_cell_volume [432.4951]
_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 4 0.0000 0.5000 0.2543 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Te Te3 4 0.2370 0.2370 0.6139 1
Te Te4 4 0.2714 0.2714 0.1137 1
] | 0.407 | 0.005 | 0.1787 | 0.0088 |
MP | LiZnBO3 | data_[Li4Zn4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.9459]
_cell_length_b [5.1192]
_cell_length_c [6.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiZnBO3]
_chemical_formula_sum '[Li4 Zn4 B4 O12]'
_cell_volume [248.1238]
_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 4 0.3527 0.4182 0.8113 1
Zn Zn1 4 0.1933 0.0837 0.3297 1
B B2 4 0.0027 0.4114 0.7487 1
O O3 4 0.1446 0.5462 0.7857 1
O O4 4 0.3526 0.0477 0.7088 1
O O5 4 0.4947 0.3585 0.2309 1
] | 3.525 | 0.02 | 0.5869 | 0.0264 |
MP | MnSO3 | data_[Mn8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4963]
_cell_length_b [12.4411]
_cell_length_c [8.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnSO3]
_chemical_formula_sum '[Mn8 S8 O24]'
_cell_volume [566.8841]
_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
[
Mn Mn0 4 0.1157 0.7460 0.6582 1
Mn Mn1 4 0.3327 0.0796 0.6167 1
S S2 4 0.0865 0.0186 0.2454 1
S S3 4 0.4790 0.1758 0.0093 1
O O4 4 0.0258 0.0964 0.7561 1
O O5 4 0.0953 0.5788 0.1627 1
O O6 4 0.2663 0.2392 0.4960 1
O O7 4 0.2814 0.7403 0.4238 1
O O8 4 0.3295 0.0154 0.3716 1
O O9 4 0.4740 0.6596 0.6660 1
] | 4.155 | 0.072 | 0.6271 | 0.0722 |
MP | P5HC(NCl6)3 | data_[P40H8C8N24Cl144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [22.1392]
_cell_length_b [16.6185]
_cell_length_c [15.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [P5HC(NCl6)3]
_chemical_formula_sum '[P40 H8 C8 N24 Cl144]'
_cell_volume [5672.9307]
_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 16 0.1277 0.4868 0.2719 1
P P1 8 0.0000 0.0638 0.7889 1
P P2 8 0.0000 0.2425 0.7376 1
P P3 8 0.2500 0.2500 0.0000 1
H H4 8 0.0000 0.0001 0.6010 1
C C5 8 0.0000 0.0308 0.5373 1
N N6 16 0.0576 0.4892 0.2635 1
N N7 8 0.0000 0.1500 0.7440 1
Cl Cl8 16 0.0660 0.0922 0.5316 1
Cl Cl9 16 0.0707 0.2145 0.1724 1
Cl Cl10 16 0.1555 0.2248 0.9747 1
Cl Cl11 16 0.1588 0.4729 0.6144 1
Cl Cl12 16 0.1656 0.4419 0.8163 1
Cl Cl13 16 0.1662 0.3796 0.2558 1
Cl Cl14 16 0.2283 0.1245 0.5226 1
Cl Cl15 16 0.2365 0.2246 0.1373 1
Cl Cl16 8 0.0000 0.0816 0.9196 1
Cl Cl17 8 0.0000 0.1999 0.3514 1
] | 2.038 | 0.029 | 0.4593 | 0.0354 |
MP | Ba2SmUO6 | data_[Ba8Sm4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9138]
_cell_length_b [8.9138]
_cell_length_c [8.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2SmUO6]
_chemical_formula_sum '[Ba8 Sm4 U4 O24]'
_cell_volume [708.2467]
_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 8 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2415 1
] | 0.849 | 0.0 | 0.286 | 0.0 |
MP | Na3SrPCO7 | data_[Na6Sr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3831]
_cell_length_b [7.0896]
_cell_length_c [9.2836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3SrPCO7]
_chemical_formula_sum '[Na6 Sr2 P2 C2 O14]'
_cell_volume [354.2959]
_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 2 0.0110 0.9821 0.0163 1
Na Na1 2 0.4764 0.9771 0.4801 1
Na Na2 2 0.4973 0.7025 0.1682 1
Sr Sr3 2 0.0178 0.2634 0.3149 1
P P4 2 0.0015 0.2335 0.6701 1
C C5 2 0.4878 0.7460 0.8556 1
O O6 2 0.0744 0.9246 0.2602 1
O O7 2 0.0826 0.0906 0.7886 1
O O8 2 0.2220 0.2557 0.5636 1
O O9 2 0.2264 0.6566 0.4144 1
O O10 2 0.2873 0.7248 0.9316 1
O O11 2 0.2982 0.2685 0.0805 1
O O12 2 0.4756 0.7456 0.7148 1
] | 4.069 | 0.014 | 0.622 | 0.0199 |
MP | Sr3Ca5Mn8O24 | data_[Sr12Ca20Mn32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7908]
_cell_length_b [10.8923]
_cell_length_c [15.3064]
_cell_angle_alpha [89.9918]
_cell_angle_beta [89.9900]
_cell_angle_gamma [89.9574]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Ca5Mn8O24]
_chemical_formula_sum '[Sr12 Ca20 Mn32 O96]'
_cell_volume [1799.0699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0032 0.4823 0.1245 1
Sr Sr1 2 0.0043 0.4821 0.6255 1
Sr Sr2 2 0.2469 0.7348 0.6253 1
Sr Sr3 2 0.2475 0.7340 0.1247 1
Sr Sr4 2 0.2532 0.2652 0.3748 1
Sr Sr5 2 0.4958 0.5179 0.3745 1
Ca Ca6 2 0.0031 0.9796 0.1250 1
Ca Ca7 2 0.0035 0.9800 0.6250 1
Ca Ca8 2 0.2456 0.2271 0.6253 1
Ca Ca9 2 0.2462 0.2277 0.1247 1
Ca Ca10 2 0.2541 0.7728 0.3748 1
Ca Ca11 2 0.2544 0.7733 0.8752 1
Ca Ca12 2 0.2553 0.2719 0.8751 1
Ca Ca13 2 0.4945 0.5237 0.8753 1
Ca Ca14 2 0.4952 0.0217 0.8750 1
Ca Ca15 2 0.4962 0.0202 0.3750 1
Mn Mn16 2 0.0008 0.7528 0.4984 1
Mn Mn17 2 0.0009 0.7528 0.7518 1
Mn Mn18 2 0.0010 0.2471 0.0008 1
Mn Mn19 2 0.0011 0.2470 0.7494 1
Mn Mn20 2 0.2496 0.0016 0.7510 1
Mn Mn21 2 0.2498 0.0014 0.9994 1
Mn Mn22 2 0.2501 0.0001 0.5002 1
Mn Mn23 2 0.2501 0.4999 0.5000 1
Mn Mn24 2 0.2503 0.9998 0.2496 1
Mn Mn25 2 0.2512 0.4994 0.7514 1
Mn Mn26 2 0.2516 0.5003 0.2492 1
Mn Mn27 2 0.2531 0.4997 0.9994 1
Mn Mn28 2 0.4985 0.2496 0.0002 1
Mn Mn29 2 0.4985 0.2489 0.7503 1
Mn Mn30 2 0.4989 0.2480 0.2477 1
Mn Mn31 2 0.4990 0.2474 0.5018 1
O O32 2 0.0272 0.2391 0.3750 1
O O33 2 0.0370 0.2394 0.8750 1
O O34 2 0.0380 0.7485 0.3747 1
O O35 2 0.0382 0.7483 0.8753 1
O O36 2 0.1047 0.1042 0.0206 1
O O37 2 0.1047 0.1042 0.7294 1
O O38 2 0.1054 0.1051 0.2301 1
O O39 2 0.1055 0.1051 0.5199 1
O O40 2 0.1076 0.6091 0.5143 1
O O41 2 0.1078 0.6092 0.2346 1
O O42 2 0.1084 0.6089 0.7363 1
O O43 2 0.1086 0.6090 0.0147 1
O O44 2 0.1417 0.8605 0.2336 1
O O45 2 0.1418 0.8604 0.0163 1
O O46 2 0.1425 0.8608 0.5156 1
O O47 2 0.1426 0.8608 0.7346 1
O O48 2 0.1446 0.3530 0.5186 1
O O49 2 0.1452 0.3536 0.2310 1
O O50 2 0.1474 0.3516 0.7331 1
O O51 2 0.1480 0.3522 0.0173 1
O O52 2 0.2120 0.9911 0.8752 1
O O53 2 0.2128 0.9928 0.3749 1
O O54 2 0.2208 0.4879 0.8752 1
O O55 2 0.2222 0.4953 0.3748 1
O O56 2 0.2785 0.5036 0.6258 1
O O57 2 0.2878 0.0080 0.6257 1
O O58 2 0.2883 0.5037 0.1241 1
O O59 2 0.2883 0.0083 0.1243 1
O O60 2 0.3523 0.1449 0.7701 1
O O61 2 0.3525 0.1455 0.9804 1
O O62 2 0.3551 0.6475 0.2690 1
O O63 2 0.3555 0.6470 0.4815 1
O O64 2 0.3564 0.6450 0.9784 1
O O65 2 0.3568 0.6445 0.7710 1
O O66 2 0.3576 0.1392 0.4845 1
O O67 2 0.3578 0.1398 0.2649 1
O O68 2 0.3926 0.3909 0.4856 1
O O69 2 0.3944 0.3927 0.2628 1
O O70 2 0.3945 0.8948 0.4802 1
O O71 2 0.3949 0.8951 0.7702 1
O O72 2 0.3956 0.8948 0.2695 1
O O73 2 0.3961 0.8951 0.9802 1
O O74 2 0.3963 0.3940 0.7710 1
O O75 2 0.3982 0.3957 0.9804 1
O O76 2 0.4605 0.2516 0.6262 1
O O77 2 0.4609 0.2591 0.1237 1
O O78 2 0.4706 0.7617 0.1247 1
O O79 2 0.4730 0.7605 0.6253 1
] | 0.176 | 0.066 | 0.0985 | 0.0675 |
MP | Na5MnHO4 | data_[Na40Mn8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0963]
_cell_length_b [10.3610]
_cell_length_c [12.1489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na5MnHO4]
_chemical_formula_sum '[Na40 Mn8 H8 O32]'
_cell_volume [1270.8706]
_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
[
Na Na0 8 0.0108 0.0878 0.7911 1
Na Na1 8 0.0700 0.0634 0.4173 1
Na Na2 8 0.1235 0.5639 0.9908 1
Na Na3 8 0.2160 0.5768 0.6703 1
Na Na4 4 0.0808 0.7500 0.4462 1
Na Na5 4 0.1178 0.2500 0.9830 1
Mn Mn6 4 0.0123 0.2500 0.2068 1
Mn Mn7 4 0.2039 0.2500 0.6251 1
H H8 8 0.2319 0.6255 0.3113 1
O O9 8 0.0643 0.0934 0.1217 1
O O10 8 0.0908 0.0935 0.6084 1
O O11 8 0.2428 0.0798 0.8788 1
O O12 4 0.0621 0.7500 0.6426 1
O O13 4 0.1009 0.7500 0.1125 1
] | 0.05 | 0.03 | 0.0377 | 0.0364 |
MP | BaCaPb | data_[Ba4Ca4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9562]
_cell_length_b [5.3947]
_cell_length_c [9.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaPb]
_chemical_formula_sum '[Ba4 Ca4 Pb4]'
_cell_volume [475.2901]
_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 4 0.0213 0.2500 0.8176 1
Ca Ca1 4 0.1447 0.2500 0.4297 1
Pb Pb2 4 0.2256 0.7500 0.6080 1
] | 0.215 | 0.0 | 0.114 | 0.0 |
MP | Li3Bi(PO4)2 | data_[Li6Bi2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6889]
_cell_length_b [5.7416]
_cell_length_c [6.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Bi(PO4)2]
_chemical_formula_sum '[Li6 Bi2 P4 O16]'
_cell_volume [318.1130]
_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 4 0.1593 0.5000 0.7952 1
Li Li1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1437 0.5000 0.2552 1
O O4 8 0.0322 0.2841 0.2334 1
O O5 4 0.2229 0.5000 0.4816 1
O O6 4 0.2362 0.0000 0.9130 1
] | 3.637 | 0.067 | 0.5945 | 0.0682 |
MP | Sc2CI3 | data_[Sc16C8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0693]
_cell_length_b [11.1670]
_cell_length_c [14.2372]
_cell_angle_alpha [72.4354]
_cell_angle_beta [88.5297]
_cell_angle_gamma [60.7949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2CI3]
_chemical_formula_sum '[Sc16 C8 I24]'
_cell_volume [1448.8157]
_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
[
Sc Sc0 2 0.0130 0.1946 0.8996 1
Sc Sc1 2 0.0752 0.6444 0.3371 1
Sc Sc2 2 0.1491 0.8410 0.8813 1
Sc Sc3 2 0.1941 0.9099 0.1074 1
Sc Sc4 2 0.3041 0.4815 0.6196 1
Sc Sc5 2 0.3365 0.5327 0.1632 1
Sc Sc6 2 0.3385 0.7159 0.3954 1
Sc Sc7 2 0.4353 0.4066 0.3981 1
C C8 2 0.0398 0.9580 0.9708 1
C C9 2 0.1697 0.7128 0.2082 1
C C10 2 0.2812 0.6130 0.2919 1
C C11 2 0.4491 0.4970 0.5300 1
I I12 2 0.0621 0.4692 0.7495 1
I I13 2 0.0781 0.7702 0.4929 1
I I14 2 0.0924 0.0649 0.2547 1
I I15 2 0.1414 0.5795 0.0004 1
I I16 2 0.1962 0.0688 0.7511 1
I I17 2 0.2150 0.3580 0.5010 1
I I18 2 0.2699 0.1273 0.0064 1
I I19 2 0.3483 0.6219 0.7524 1
I I20 2 0.3633 0.8976 0.4935 1
I I21 2 0.3699 0.2598 0.2619 1
I I22 2 0.4188 0.7148 0.0064 1
I I23 2 0.4949 0.8022 0.2439 1
] | 0.571 | 0.0 | 0.2235 | 0.0 |
MP | SrLiTi4CrO11 | data_[Sr4Li4Ti16Cr4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9613]
_cell_length_b [9.9917]
_cell_length_c [5.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SrLiTi4CrO11]
_chemical_formula_sum '[Sr4 Li4 Ti16 Cr4 O44]'
_cell_volume [813.8527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0953 0.1038 0.2487 1
Li Li1 4 0.0401 0.4211 0.2503 1
Ti Ti2 4 0.0027 0.7740 0.2452 1
Ti Ti3 4 0.1659 0.3881 0.7554 1
Ti Ti4 4 0.1681 0.9307 0.7423 1
Ti Ti5 4 0.1721 0.6598 0.4986 1
Cr Cr6 4 0.1711 0.6649 0.0011 1
O O7 4 0.0654 0.0598 0.7503 1
O O8 4 0.0846 0.8278 0.9979 1
O O9 4 0.0853 0.8258 0.5075 1
O O10 4 0.0857 0.3160 0.9738 1
O O11 4 0.0861 0.3156 0.5298 1
O O12 4 0.0865 0.6048 0.2564 1
O O13 4 0.1029 0.5693 0.7464 1
O O14 4 0.2388 0.7556 0.7441 1
O O15 4 0.2424 0.0003 0.4992 1
O O16 4 0.2432 0.0026 0.9979 1
O O17 4 0.2449 0.7462 0.2552 1
] | 1.863 | 0.013 | 0.4396 | 0.0188 |
MP | Tl2SnO3 | data_[Tl8Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4188]
_cell_length_b [3.2997]
_cell_length_c [12.7361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2SnO3]
_chemical_formula_sum '[Tl8 Sn4 O12]'
_cell_volume [437.8502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1364 0.7500 0.8947 1
Tl Tl1 4 0.2081 0.2500 0.1544 1
Sn Sn2 4 0.0390 0.7500 0.3903 1
O O3 4 0.0425 0.7500 0.6902 1
O O4 4 0.1062 0.2500 0.4902 1
O O5 4 0.2105 0.7500 0.3106 1
] | 1.141 | 0.0 | 0.3394 | 0.0 |
MP | Ba2NdNbO6 | data_[Ba8Nd4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7191]
_cell_length_b [8.7191]
_cell_length_c [8.7191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NdNbO6]
_chemical_formula_sum '[Ba8 Nd4 Nb4 O24]'
_cell_volume [662.8459]
_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 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2322 1
] | 2.85 | 0.016 | 0.5361 | 0.0221 |
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