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 | OsC2 | data_[Os2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8776]
_cell_length_b [2.8776]
_cell_length_c [7.9943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [OsC2]
_chemical_formula_sum '[Os2 C4]'
_cell_volume [57.3274]
_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
[
Os Os0 2 0.3333 0.6667 0.7500 1
C C1 4 0.0000 0.0000 0.0895 1
] | 0.046 | 0.58 | 0.0353 | 0.3257 |
MP | LiFePCO7 | data_[Li2Fe2P2C2O14]
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
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 [P-1]
_cell_length_a [5.1461]
_cell_length_b [6.3204]
_cell_length_c [8.8742]
_cell_angle_alpha [86.9859]
_cell_angle_beta [87.3947]
_cell_angle_gamma [87.0185]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFePCO7]
_chemical_formula_sum '[Li2 Fe2 P2 C2 O14]'
_cell_volume [287.5830]
_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 0.3014 0.5316 0.2735 1
Fe Fe1 2 0.2087 0.2451 0.8535 1
P P2 2 0.3099 0.7415 0.9270 1
C C3 2 0.2704 0.2715 0.5643 1
O O4 2 0.0498 0.2923 0.6400 1
O O5 2 0.1490 0.6815 0.0760 1
O O6 2 0.1855 0.9383 0.8449 1
O O7 2 0.2846 0.2843 0.4221 1
O O8 2 0.3235 0.5516 0.8228 1
O O9 2 0.4073 0.2174 0.0316 1
O O10 2 0.4713 0.2357 0.6462 1
] | 0.026 | 0.06 | 0.0225 | 0.0626 |
MP | NpP2H9C2NO11 | data_[Np4P8H36C8N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.6124]
_cell_length_b [9.6840]
_cell_length_c [11.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NpP2H9C2NO11]
_chemical_formula_sum '[Np4 P8 H36 C8 N4 O44]'
_cell_volume [1160.4442]
_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
[
Np Np0 4 0.0709 0.9663 0.4936 1
P P1 4 0.1527 0.8851 0.7932 1
P P2 4 0.2141 0.2457 0.0624 1
H H3 4 0.0407 0.6814 0.7415 1
H H4 4 0.0534 0.6036 0.1943 1
H H5 4 0.0907 0.5295 0.0772 1
H H6 4 0.1004 0.6733 0.8906 1
H H7 4 0.1561 0.3285 0.7179 1
H H8 4 0.1802 0.3294 0.2571 1
H H9 4 0.2026 0.6474 0.7645 1
H H10 4 0.2143 0.4408 0.4744 1
H H11 4 0.2338 0.1711 0.7592 1
C C12 4 0.1212 0.7043 0.7992 1
C C13 4 0.2446 0.2702 0.7139 1
N N14 4 0.1001 0.6560 0.4185 1
O O15 4 0.0261 0.5886 0.1130 1
O O16 4 0.0331 0.9221 0.0763 1
O O17 4 0.0342 0.9649 0.8403 1
O O18 4 0.0366 0.7382 0.3542 1
O O19 4 0.0809 0.1845 0.0550 1
O O20 4 0.1114 0.5309 0.3892 1
O O21 4 0.1533 0.7035 0.5104 1
O O22 4 0.1715 0.9267 0.6612 1
O O23 4 0.1879 0.1583 0.4951 1
O O24 4 0.2064 0.3945 0.0040 1
O O25 4 0.2303 0.9242 0.3666 1
] | 0.379 | 0.331 | 0.1702 | 0.2236 |
MP | Ba(H8O5)2 | data_[Ba2H32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3880]
_cell_length_b [6.4216]
_cell_length_c [11.7949]
_cell_angle_alpha [92.6286]
_cell_angle_beta [91.3151]
_cell_angle_gamma [90.5773]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba(H8O5)2]
_chemical_formula_sum '[Ba2 H32 O20]'
_cell_volume [483.1706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.9946 0.9938 0.4941 1
Ba Ba1 1 0.9974 0.9979 0.0075 1
H H2 1 0.0447 0.4610 0.1426 1
H H3 1 0.0990 0.3308 0.7837 1
H H4 1 0.1675 0.7249 0.7126 1
H H5 1 0.1805 0.6785 0.2853 1
H H6 1 0.2725 0.6072 0.6065 1
H H7 1 0.2759 0.5793 0.3957 1
H H8 1 0.2765 0.4100 0.0987 1
H H9 1 0.2782 0.3889 0.8853 1
H H10 1 0.3019 0.1532 0.2868 1
H H11 1 0.3251 0.1515 0.7116 1
H H12 1 0.3830 0.7087 0.8870 1
H H13 1 0.3970 0.2964 0.6076 1
H H14 1 0.3981 0.7268 0.0999 1
H H15 1 0.4004 0.2625 0.3993 1
H H16 1 0.4413 0.9409 0.8620 1
H H17 1 0.4586 0.9589 0.1422 1
H H18 1 0.5459 0.9695 0.6209 1
H H19 1 0.5535 0.9289 0.3506 1
H H20 1 0.5982 0.2670 0.8858 1
H H21 1 0.5992 0.2898 0.1028 1
H H22 1 0.6004 0.7037 0.3946 1
H H23 1 0.6120 0.7336 0.6141 1
H H24 1 0.7075 0.1191 0.7891 1
H H25 1 0.7107 0.3829 0.3956 1
H H26 1 0.7157 0.5997 0.8883 1
H H27 1 0.7176 0.3914 0.6136 1
H H28 1 0.7187 0.6084 0.0999 1
H H29 1 0.7202 0.2215 0.2158 1
H H30 1 0.7792 0.7227 0.2182 1
H H31 1 0.9399 0.4288 0.3505 1
H H32 1 0.9518 0.4650 0.6327 1
H H33 1 0.9529 0.5368 0.8814 1
O O34 1 0.1319 0.3192 0.8645 1
O O35 1 0.1350 0.6711 0.6344 1
O O36 1 0.1418 0.6400 0.3618 1
O O37 1 0.1492 0.3483 0.1354 1
O O38 1 0.3192 0.8433 0.8628 1
O O39 1 0.3376 0.1497 0.6292 1
O O40 1 0.3395 0.8578 0.1367 1
O O41 1 0.3440 0.1229 0.3647 1
O O42 1 0.4849 0.4977 0.5722 1
O O43 1 0.4880 0.4814 0.9216 1
O O44 1 0.4892 0.4847 0.4455 1
O O45 1 0.4959 0.4962 0.0484 1
O O46 1 0.6547 0.1206 0.8664 1
O O47 1 0.6623 0.1654 0.1414 1
O O48 1 0.6662 0.8237 0.3556 1
O O49 1 0.6700 0.8784 0.6257 1
O O50 1 0.8330 0.3161 0.3554 1
O O51 1 0.8405 0.6763 0.1448 1
O O52 1 0.8599 0.6589 0.8798 1
O O53 1 0.8614 0.3374 0.6313 1
] | 3.835 | 0.028 | 0.6074 | 0.0345 |
MP | Li2VP2HO8 | data_[Li4V2P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2_1]
_cell_length_a [4.8638]
_cell_length_b [8.1626]
_cell_length_c [7.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2VP2HO8]
_chemical_formula_sum '[Li4 V2 P4 H2 O16]'
_cell_volume [293.5474]
_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 0.1313 0.8640 0.5936 1
Li Li1 2 0.3565 0.1374 0.9083 1
V V2 2 0.2487 0.5000 0.7535 1
P P3 2 0.1185 0.8508 0.9810 1
P P4 2 0.3830 0.1527 0.5137 1
H H5 2 0.2780 0.5102 0.2613 1
O O6 2 0.0090 0.4411 0.1986 1
O O7 2 0.1015 0.3282 0.9022 1
O O8 2 0.1387 0.0413 0.4132 1
O O9 2 0.2373 0.6831 0.9404 1
O O10 2 0.2673 0.3170 0.5627 1
O O11 2 0.3649 0.9599 0.0879 1
O O12 2 0.3923 0.6735 0.5971 1
O O13 2 0.4880 0.5609 0.3018 1
] | 2.129 | 0.001 | 0.469 | 0.0024 |
MP | PrPO4 | data_[Pr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2213]
_cell_length_b [7.2213]
_cell_length_c [6.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PrPO4]
_chemical_formula_sum '[Pr4 P4 O16]'
_cell_volume [327.4882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1696 0.3470 1
] | 5.468 | 0.029 | 0.6956 | 0.0354 |
MP | ZnS | data_[Zn30S30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8577]
_cell_length_b [3.8577]
_cell_length_c [94.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn30 S30]'
_cell_volume [1215.9397]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.0998 1
Zn Zn1 3 0.0000 0.0000 0.2331 1
Zn Zn2 3 0.0000 0.0000 0.3664 1
Zn Zn3 3 0.0000 0.0000 0.4664 1
Zn Zn4 3 0.0000 0.0000 0.5331 1
Zn Zn5 3 0.0000 0.0000 0.6331 1
Zn Zn6 3 0.0000 0.0000 0.7331 1
Zn Zn7 3 0.0000 0.0000 0.8331 1
Zn Zn8 3 0.0000 0.0000 0.9331 1
Zn Zn9 3 0.0000 0.0000 0.9998 1
S S10 3 0.0000 0.0000 0.0247 1
S S11 3 0.0000 0.0000 0.1248 1
S S12 3 0.0000 0.0000 0.2581 1
S S13 3 0.0000 0.0000 0.3914 1
S S14 3 0.0000 0.0000 0.4914 1
S S15 3 0.0000 0.0000 0.5581 1
S S16 3 0.0000 0.0000 0.6581 1
S S17 3 0.0000 0.0000 0.7581 1
S S18 3 0.0000 0.0000 0.8581 1
S S19 3 0.0000 0.0000 0.9581 1
] | 2.011 | 0.051 | 0.4564 | 0.0552 |
MP | Sc2ZnPd | data_[Sc4Zn2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2450]
_cell_length_b [11.2324]
_cell_length_c [15.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2ZnPd]
_chemical_formula_sum '[Sc4 Zn2 Pd2]'
_cell_volume [1827.4514]
_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 4 0.2327 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.164 | 2.49 | 0.0935 | 0.7279 |
MP | K2V3P4O17 | data_[K4V6P8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.3832]
_cell_length_b [5.0990]
_cell_length_c [18.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [K2V3P4O17]
_chemical_formula_sum '[K4 V6 P8 O34]'
_cell_volume [816.8483]
_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 0.3225 0.2479 0.8291 1
K K1 2 0.6771 0.2314 0.1704 1
V V2 2 0.1385 0.2793 0.1536 1
V V3 2 0.5021 0.3495 0.5006 1
V V4 2 0.8615 0.2225 0.8471 1
P P5 2 0.1250 0.2775 0.4301 1
P P6 2 0.3018 0.2268 0.6038 1
P P7 2 0.6990 0.2717 0.3970 1
P P8 2 0.8749 0.2198 0.5704 1
O O9 2 0.0321 0.0309 0.3961 1
O O10 2 0.0397 0.4711 0.8944 1
O O11 2 0.1574 0.2944 0.5217 1
O O12 2 0.1805 0.2483 0.2468 1
O O13 2 0.2837 0.0559 0.1267 1
O O14 2 0.2855 0.2618 0.4268 1
O O15 2 0.2918 0.4255 0.6625 1
O O16 2 0.4536 0.2507 0.5919 1
O O17 2 0.5062 0.3286 0.9993 1
O O18 2 0.5478 0.2454 0.4093 1
O O19 2 0.7073 0.0714 0.3384 1
O O20 2 0.7137 0.2246 0.5732 1
O O21 2 0.7170 0.4460 0.8737 1
O O22 2 0.8198 0.2515 0.7540 1
O O23 2 0.8442 0.2064 0.4789 1
O O24 2 0.9616 0.0298 0.1064 1
O O25 2 0.9667 0.4683 0.6040 1
] | 2.713 | 0.018 | 0.5245 | 0.0243 |
MP | K2SbPCO7 | data_[K4Sb2P2C2O14]
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
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 [6.0604]
_cell_length_b [7.0105]
_cell_length_c [9.9401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2SbPCO7]
_chemical_formula_sum '[K4 Sb2 P2 C2 O14]'
_cell_volume [419.1325]
_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 0.2483 0.5109 0.2240 1
Sb Sb1 2 0.1905 0.7500 0.6206 1
P P2 2 0.2567 0.2500 0.5907 1
C C3 2 0.2815 0.7500 0.8946 1
O O4 4 0.1586 0.0704 0.6564 1
O O5 2 0.0850 0.7500 0.8124 1
O O6 2 0.1594 0.2500 0.4327 1
O O7 2 0.2828 0.7500 0.0200 1
O O8 2 0.4540 0.7500 0.8282 1
O O9 2 0.4909 0.7500 0.3980 1
] | 3.833 | 0.0 | 0.6073 | 0.0 |
MP | Ca4SmB3O10 | data_[Ca8Sm2B6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1665]
_cell_length_b [16.1640]
_cell_length_c [3.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4SmB3O10]
_chemical_formula_sum '[Ca8 Sm2 B6 O20]'
_cell_volume [466.4882]
_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 0.2337 0.3182 0.3382 1
Ca Ca1 4 0.3574 0.8870 0.6697 1
Sm Sm2 2 0.4992 0.5000 0.9974 1
B B3 4 0.0485 0.1949 0.9159 1
B B4 2 0.1224 0.5000 0.2959 1
O O5 4 0.0320 0.2697 0.7257 1
O O6 4 0.0367 0.4254 0.2484 1
O O7 4 0.2048 0.1714 0.1132 1
O O8 4 0.4100 0.3561 0.9137 1
O O9 2 0.1740 0.0000 0.5776 1
O O10 2 0.2960 0.5000 0.3911 1
] | 4.398 | 0.0 | 0.6412 | 0.0 |
MP | Sm3TaO7 | data_[Sm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.6651]
_cell_length_b [10.8065]
_cell_length_c [7.6539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Sm3TaO7]
_chemical_formula_sum '[Sm12 Ta4 O28]'
_cell_volume [634.0019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2327 0.2321 0.7461 1
Sm Sm1 4 0.0231 0.5000 0.5000 1
Ta Ta2 4 0.0023 0.0000 0.5000 1
O O3 8 0.1847 0.1256 0.4647 1
O O4 8 0.1992 0.1218 0.0270 1
O O5 4 0.0000 0.0610 0.7500 1
O O6 4 0.0000 0.3637 0.7500 1
O O7 4 0.0000 0.3705 0.2500 1
] | 3.426 | 0.0 | 0.58 | 0.0 |
MP | K3Co(C3O7)2 | data_[K24Co8C48O112]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7994]
_cell_length_b [11.4551]
_cell_length_c [12.7159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Co(C3O7)2]
_chemical_formula_sum '[K24 Co8 C48 O112]'
_cell_volume [3079.7781]
_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
[
K K0 8 0.1104 0.2773 0.0388 1
K K1 8 0.2275 0.4556 0.3511 1
K K2 4 0.0000 0.0771 0.7500 1
K K3 4 0.0000 0.3326 0.2500 1
Co Co4 8 0.1110 0.2347 0.6769 1
C C5 8 0.0221 0.4018 0.6368 1
C C6 8 0.0760 0.0425 0.5405 1
C C7 8 0.0802 0.1430 0.4628 1
C C8 8 0.0864 0.4653 0.6818 1
C C9 8 0.1840 0.1607 0.9019 1
C C10 8 0.2239 0.1457 0.8350 1
O O11 8 0.0263 0.2888 0.6331 1
O O12 8 0.0280 0.4560 0.8918 1
O O13 8 0.0640 0.0589 0.0030 1
O O14 8 0.0690 0.1262 0.3586 1
O O15 8 0.0856 0.0755 0.6451 1
O O16 8 0.0913 0.4266 0.1963 1
O O17 8 0.0950 0.2439 0.5155 1
O O18 8 0.1298 0.2114 0.8405 1
O O19 8 0.1339 0.3969 0.7055 1
O O20 8 0.1966 0.1841 0.7268 1
O O21 8 0.2039 0.1280 0.0062 1
O O22 8 0.2093 0.1755 0.3381 1
O O23 8 0.2226 0.3989 0.1178 1
O O24 8 0.2385 0.3593 0.5869 1
] | 0.867 | 0.512 | 0.2896 | 0.3004 |
MP | Sn5P6O25 | data_[Sn15P18O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R-3]
_cell_length_a [8.4779]
_cell_length_b [8.4779]
_cell_length_c [26.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sn5P6O25]
_chemical_formula_sum '[Sn15 P18 O75]'
_cell_volume [1649.6091]
_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
[
Sn Sn0 6 0.0000 0.0000 0.1731 1
Sn Sn1 6 0.0000 0.0000 0.4283 1
Sn Sn2 3 0.0000 0.0000 0.0000 1
P P3 18 0.0283 0.7313 0.9106 1
O O4 18 0.0393 0.2354 0.4026 1
O O5 18 0.0844 0.2169 0.7797 1
O O6 18 0.0862 0.2316 0.1284 1
O O7 18 0.0878 0.8570 0.9569 1
O O8 3 -0.0000 0.0000 0.5000 1
] | 2.556 | 0.042 | 0.5107 | 0.0474 |
MP | LaAs2 | data_[La16As32]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.9560]
_cell_length_b [14.5847]
_cell_length_c [9.1427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaAs2]
_chemical_formula_sum '[La16 As32]'
_cell_volume [1225.0271]
_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
[
La La0 4 0.1065 0.2202 0.3201 1
La La1 4 0.1867 0.4582 0.6180 1
La La2 4 0.2919 0.0410 0.9244 1
La La3 4 0.4000 0.3016 0.2168 1
As As4 4 0.0891 0.3760 0.8252 1
As As5 4 0.2077 0.1277 0.1342 1
As As6 4 0.2980 0.2511 0.7905 1
As As7 4 0.3094 0.3809 0.4326 1
As As8 4 0.3962 0.1271 0.7266 1
As As9 4 0.4726 0.1261 0.4610 1
As As10 4 0.4795 0.4772 0.7505 1
As As11 4 0.4999 0.3726 0.0008 1
] | 0.597 | 0.001 | 0.23 | 0.0024 |
MP | Te2Mo(WSe2)3 | data_[Te2Mo1W3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3779]
_cell_length_b [3.3779]
_cell_length_c [38.5215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo(WSe2)3]
_chemical_formula_sum '[Te2 Mo1 W3 Se6]'
_cell_volume [380.6577]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.0451 1
Te Te1 1 0.3333 0.6667 0.1428 1
Mo Mo2 1 0.0000 0.0000 0.0939 1
W W3 1 0.0000 0.0000 0.4697 1
W W4 1 0.3333 0.6667 0.2818 1
W W5 1 0.3333 0.6667 0.6575 1
Se Se6 1 0.0000 0.0000 0.2386 1
Se Se7 1 0.0000 0.0000 0.3250 1
Se Se8 1 0.0000 0.0000 0.6143 1
Se Se9 1 0.0000 0.0000 0.7007 1
Se Se10 1 0.3333 0.6667 0.4265 1
Se Se11 1 0.3333 0.6667 0.5129 1
] | 0.793 | 0.141 | 0.2745 | 0.1204 |
MP | SiBr3 | data_[Si4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9030]
_cell_length_b [11.9015]
_cell_length_c [7.8397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiBr3]
_chemical_formula_sum '[Si4 Br12]'
_cell_volume [611.1668]
_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
[
Si Si0 4 0.0464 0.5000 0.6591 1
Br Br1 8 0.2301 0.3473 0.7659 1
Br Br2 4 0.2350 0.5000 0.2605 1
] | 3.843 | 0.004 | 0.6079 | 0.0073 |
MP | LiV4(PO4)3 | data_[Li4V16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.8283]
_cell_length_b [6.8283]
_cell_length_c [19.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiV4(PO4)3]
_chemical_formula_sum '[Li4 V16 P12 O48]'
_cell_volume [893.2831]
_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 0.0000 0.0000 0.5000 1
V V1 8 0.0000 0.0000 0.2271 1
V V2 8 0.2450 0.2500 0.1250 1
P P3 8 0.1474 0.7500 0.6250 1
P P4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0047 0.7161 0.5608 1
O O6 16 0.0471 0.1887 0.0424 1
O O7 16 0.0642 0.2357 0.8551 1
] | 2.12 | 0.052 | 0.4681 | 0.056 |
MP | Sr3Y(BO3)3 | data_[Sr18Y6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5834]
_cell_length_b [12.5834]
_cell_length_c [9.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr3Y(BO3)3]
_chemical_formula_sum '[Sr18 Y6 B18 O54]'
_cell_volume [1306.9352]
_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
[
Sr Sr0 18 0.0413 0.4577 0.3188 1
Y Y1 3 0.0000 0.0000 0.0000 1
Y Y2 3 0.0000 0.0000 0.5000 1
B B3 18 0.0520 0.2005 0.2406 1
O O4 18 0.0188 0.7481 0.7930 1
O O5 18 0.0581 0.8869 0.1392 1
O O6 18 0.0643 0.1763 0.3812 1
] | 4.411 | 0.002 | 0.6419 | 0.0042 |
MP | Li3Ni2O2F3 | data_[Li6Ni4O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [2.9404]
_cell_length_b [2.9404]
_cell_length_c [20.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3Ni2O2F3]
_chemical_formula_sum '[Li6 Ni4 O4 F6]'
_cell_volume [179.6675]
_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 0.0000 0.0000 0.0988 1
Li Li1 2 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.0000 0.0000 0.2997 1
O O3 4 0.0000 0.0000 0.1982 1
F F4 4 0.0000 0.0000 0.4040 1
F F5 2 0.0000 0.0000 0.0000 1
] | 2.523 | 0.034 | 0.5077 | 0.0402 |
MP | CsHg5Cl11 | data_[Cs2Hg10Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4959]
_cell_length_b [14.8867]
_cell_length_c [6.9409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsHg5Cl11]
_chemical_formula_sum '[Cs2 Hg10 Cl22]'
_cell_volume [1115.2480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Hg Hg1 8 0.1828 0.1669 0.6821 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
Cl Cl3 8 0.0798 0.2196 0.3132 1
Cl Cl4 8 0.2066 0.3747 0.9419 1
Cl Cl5 4 0.1466 0.5000 0.3788 1
Cl Cl6 2 0.0000 0.0000 0.5000 1
] | 2.7 | 0.003 | 0.5234 | 0.0058 |
MP | Na4Zr(MoO4)4 | data_[Na16Zr4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.2410]
_cell_length_b [11.2410]
_cell_length_c [11.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na4Zr(MoO4)4]
_chemical_formula_sum '[Na16 Zr4 Mo16 O64]'
_cell_volume [1500.9990]
_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 16 0.1136 0.2268 0.2794 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
Mo Mo2 16 0.0854 0.1786 0.7487 1
O O3 16 0.0459 0.8514 0.8243 1
O O4 16 0.0575 0.3898 0.8978 1
O O5 16 0.0802 0.3300 0.6855 1
O O6 16 0.1698 0.2938 0.0939 1
] | 3.636 | 0.004 | 0.5944 | 0.0073 |
MP | CsVO3 | data_[Cs4V4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6123]
_cell_length_b [12.5464]
_cell_length_c [5.9008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsVO3]
_chemical_formula_sum '[Cs4 V4 O12]'
_cell_volume [415.4970]
_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 0.0858 0.5985 0.7500 1
V V1 4 0.4511 0.1728 0.2500 1
O O2 4 0.1550 0.1536 0.2500 1
O O3 4 0.4081 0.5557 0.2500 1
O O4 4 0.4573 0.7500 0.0000 1
] | 3.111 | 0.0 | 0.5569 | 0.0 |
MP | U3Ag2(GeO8)2 | data_[U12Ag8Ge8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9979]
_cell_length_b [7.4628]
_cell_length_c [18.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [U3Ag2(GeO8)2]
_chemical_formula_sum '[U12 Ag8 Ge8 O64]'
_cell_volume [1369.8484]
_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 0.0201 0.2500 0.5133 1
U U1 4 0.0909 0.2500 0.2291 1
U U2 4 0.1236 0.7500 0.2102 1
Ag Ag3 8 0.1960 0.5016 0.8854 1
Ge Ge4 8 0.1111 0.5057 0.6579 1
O O5 8 0.0071 0.5341 0.2691 1
O O6 8 0.0523 0.0441 0.9968 1
O O7 8 0.0586 0.5318 0.5645 1
O O8 8 0.2108 0.0219 0.1741 1
O O9 4 0.0016 0.7500 0.1344 1
O O10 4 0.0241 0.7500 0.8505 1
O O11 4 0.0828 0.7500 0.6832 1
O O12 4 0.1368 0.2500 0.6347 1
O O13 4 0.1468 0.7500 0.4412 1
O O14 4 0.1856 0.2500 0.4674 1
O O15 4 0.2081 0.2500 0.3076 1
O O16 4 0.2441 0.7500 0.2874 1
] | 0.012 | 0.4 | 0.0122 | 0.2548 |
MP | LiV(PO4)2 | data_[Li2V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0673]
_cell_length_b [7.4760]
_cell_length_c [7.6750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV(PO4)2]
_chemical_formula_sum '[Li2 V2 P4 O16]'
_cell_volume [289.4445]
_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 0.3410 0.1241 0.8311 1
V V1 2 0.2586 0.5113 0.7471 1
P P2 2 0.1950 0.8139 0.0465 1
P P3 2 0.2855 0.1891 0.4569 1
O O4 2 0.0304 0.1399 0.3292 1
O O5 2 0.0387 0.3100 0.8349 1
O O6 2 0.1432 0.9420 0.9000 1
O O7 2 0.2439 0.3819 0.5267 1
O O8 2 0.2697 0.6218 0.9765 1
O O9 2 0.3315 0.0537 0.5982 1
O O10 2 0.4535 0.8615 0.1709 1
O O11 2 0.4863 0.6828 0.6691 1
] | 1.178 | 0.106 | 0.3455 | 0.0971 |
MP | Li3Mn2P2(O4F)2 | data_[Li12Mn8P8O32F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [13.0926]
_cell_length_b [5.1209]
_cell_length_c [13.2155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Mn2P2(O4F)2]
_chemical_formula_sum '[Li12 Mn8 P8 O32 F8]'
_cell_volume [769.7568]
_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 0.0747 0.0117 0.6543 1
Li Li1 2 0.1519 0.4785 0.8235 1
Li Li2 2 0.4121 0.4729 0.0938 1
Li Li3 2 0.5730 0.0160 0.9098 1
Li Li4 2 0.6506 0.4782 0.3312 1
Li Li5 2 0.9041 0.4783 0.3180 1
Mn Mn6 2 0.0710 0.0209 0.3916 1
Mn Mn7 2 0.4157 0.4759 0.8237 1
Mn Mn8 2 0.5737 0.0325 0.1789 1
Mn Mn9 2 0.9208 0.4815 0.5968 1
P P10 2 0.1611 0.4829 0.0771 1
P P11 2 0.3401 0.0341 0.4267 1
P P12 2 0.6601 0.4743 0.5798 1
P P13 2 0.8414 0.0311 0.9178 1
O O14 2 0.1061 0.3872 0.6449 1
O O15 2 0.1173 0.3740 0.4568 1
O O16 2 0.1193 0.1945 0.0495 1
O O17 2 0.2117 0.0709 0.8784 1
O O18 2 0.2958 0.4966 0.6459 1
O O19 2 0.3404 0.3377 0.4202 1
O O20 2 0.3917 0.0854 0.8553 1
O O21 2 0.4098 0.0662 0.0551 1
O O22 2 0.6035 0.3874 0.1472 1
O O23 2 0.6070 0.4061 0.9563 1
O O24 2 0.6262 0.1812 0.5718 1
O O25 2 0.7114 0.0633 0.3410 1
O O26 2 0.7935 0.4824 0.1484 1
O O27 2 0.8452 0.3355 0.9208 1
O O28 2 0.8906 0.0822 0.5405 1
O O29 2 0.9105 0.0864 0.3594 1
F F30 2 0.0044 0.2736 0.7851 1
F F31 2 0.0303 0.2421 0.2323 1
F F32 2 0.5095 0.2485 0.2826 1
F F33 2 0.5245 0.2597 0.7352 1
] | 0.672 | 0.025 | 0.2479 | 0.0315 |
MP | K3FeO4 | data_[K12Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7635]
_cell_length_b [9.2207]
_cell_length_c [7.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3FeO4]
_chemical_formula_sum '[K12 Fe4 O16]'
_cell_volume [569.3098]
_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 0.0373 0.0362 0.7213 1
K K1 4 0.1717 0.7500 0.9441 1
Fe Fe2 4 0.2260 0.7500 0.4925 1
O O3 8 0.1833 0.0807 0.0427 1
O O4 4 0.0215 0.7500 0.5797 1
O O5 4 0.2121 0.7500 0.2753 1
] | 0.243 | 0.0 | 0.1246 | 0.0 |
MP | PrSc3(BO3)4 | data_[Pr4Sc12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8011]
_cell_length_b [9.9171]
_cell_length_c [12.1597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrSc3(BO3)4]
_chemical_formula_sum '[Pr4 Sc12 B16 O48]'
_cell_volume [907.0151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0321 0.7500 1
Sc Sc1 8 0.0473 0.2497 0.0245 1
Sc Sc2 4 0.0000 0.4258 0.2500 1
B B3 8 0.2020 0.3030 0.7262 1
B B4 8 0.2460 0.0243 0.5004 1
O O5 8 0.0701 0.2334 0.6491 1
O O6 8 0.0979 0.0890 0.4323 1
O O7 8 0.1120 0.4043 0.4318 1
O O8 8 0.1601 0.2712 0.2047 1
O O9 8 0.2019 0.4415 0.7391 1
O O10 8 0.2484 0.1156 0.9964 1
] | 4.389 | 0.0 | 0.6407 | 0.0 |
MP | NaLaScNbO6 | data_[Na4La4Sc4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0042]
_cell_length_b [8.0961]
_cell_length_c [8.1302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaLaScNbO6]
_chemical_formula_sum '[Na4 La4 Sc4 Nb4 O24]'
_cell_volume [526.8445]
_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 0.0000 0.2645 0.0000 1
La La1 4 0.0000 0.2576 0.5000 1
Sc Sc2 4 0.2443 0.0000 0.2469 1
Nb Nb3 4 0.2479 0.5000 0.2367 1
O O4 8 0.2460 0.2559 0.2787 1
O O5 4 0.0035 0.5000 0.2047 1
O O6 4 0.0085 0.0000 0.6811 1
O O7 4 0.1853 0.5000 0.5002 1
O O8 4 0.1966 0.0000 0.9917 1
] | 2.914 | 0.001 | 0.5413 | 0.0024 |
MP | Be2Co(NF7)2 | data_[Be4Co2N4F28]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6647]
_cell_length_b [13.4050]
_cell_length_c [8.3588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2Co(NF7)2]
_chemical_formula_sum '[Be4 Co2 N4 F28]'
_cell_volume [586.0453]
_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 0.0067 0.5848 0.1613 1
Co Co1 2 0.5000 0.0000 0.0000 1
N N2 4 0.1157 0.6429 0.8394 1
F F3 4 0.0394 0.2120 0.7670 1
F F4 4 0.0674 0.1198 0.5381 1
F F5 4 0.2186 0.0556 0.9895 1
F F6 4 0.2279 0.0697 0.3193 1
F F7 4 0.2788 0.5806 0.2679 1
F F8 4 0.3084 0.6964 0.9501 1
F F9 4 0.4508 0.6019 0.6236 1
] | 1.309 | 0.05 | 0.3661 | 0.0544 |
MP | Pb2CCl2O3 | data_[Pb8C4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
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 [P1]
_cell_length_a [8.7104]
_cell_length_b [8.9955]
_cell_length_c [9.0783]
_cell_angle_alpha [88.0548]
_cell_angle_beta [89.1348]
_cell_angle_gamma [86.8622]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pb2CCl2O3]
_chemical_formula_sum '[Pb8 C4 Cl8 O12]'
_cell_volume [709.7882]
_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
[
Pb Pb0 1 0.1383 0.6855 0.6512 1
Pb Pb1 1 0.2107 0.1780 0.6647 1
Pb Pb2 1 0.2480 0.2446 0.1231 1
Pb Pb3 1 0.4293 0.7198 0.2617 1
Pb Pb4 1 0.6391 0.2325 0.8294 1
Pb Pb5 1 0.6959 0.7796 0.8865 1
Pb Pb6 1 0.8057 0.3212 0.4077 1
Pb Pb7 1 0.8894 0.8053 0.3131 1
C C8 1 0.1715 0.5148 0.2845 1
C C9 1 0.3141 0.4711 0.8194 1
C C10 1 0.6781 0.5013 0.1669 1
C C11 1 0.8438 0.5123 0.6711 1
Cl Cl12 1 0.0247 0.2497 0.9142 1
Cl Cl13 1 0.0890 0.0407 0.3380 1
Cl Cl14 1 0.3792 0.0092 0.8709 1
Cl Cl15 1 0.4459 0.7669 0.5555 1
Cl Cl16 1 0.5130 0.2035 0.5418 1
Cl Cl17 1 0.6390 0.9733 0.1728 1
Cl Cl18 1 0.8481 0.9985 0.6760 1
Cl Cl19 1 0.9741 0.7898 0.0309 1
O O20 1 0.0681 0.4247 0.2506 1
O O21 1 0.1401 0.6448 0.3403 1
O O22 1 0.2591 0.4393 0.6892 1
O O23 1 0.2872 0.6025 0.8652 1
O O24 1 0.3164 0.4756 0.2588 1
O O25 1 0.3892 0.3658 0.8950 1
O O26 1 0.6162 0.5881 0.0652 1
O O27 1 0.6807 0.5549 0.3033 1
O O28 1 0.7226 0.4352 0.6728 1
O O29 1 0.7295 0.3683 0.1467 1
O O30 1 0.8717 0.6055 0.7714 1
O O31 1 0.9420 0.4979 0.5620 1
] | 3.358 | 0.069 | 0.5752 | 0.0698 |
MP | NaTeH12(CO)3 | data_[Na4Te4H48C12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.5914]
_cell_length_b [8.5914]
_cell_length_c [13.7133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaTeH12(CO)3]
_chemical_formula_sum '[Na4 Te4 H48 C12 O12]'
_cell_volume [876.5961]
_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 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.0000 0.2500 1
Te Te2 4 0.3333 0.6667 0.8516 1
H H3 12 0.0911 0.3600 0.3957 1
H H4 12 0.1081 0.3404 0.6314 1
H H5 12 0.1449 0.4538 0.0495 1
H H6 12 0.1775 0.4654 0.1790 1
C C7 12 0.1543 0.3819 0.1138 1
O O8 12 0.0052 0.2139 0.6246 1
] | 2.031 | 0.134 | 0.4586 | 0.1159 |
MP | La4NiO8 | data_[La8Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3291]
_cell_length_b [12.7368]
_cell_length_c [5.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La4NiO8]
_chemical_formula_sum '[La8 Ni2 O16]'
_cell_volume [362.0555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1339 0.0000 1
La La1 4 0.0000 0.3674 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2492 0.0000 0.2620 1
O O4 4 0.0000 0.1588 0.5000 1
O O5 4 0.0000 0.3119 0.0000 1
] | 0.796 | 0.088 | 0.2751 | 0.0842 |
MP | KNaP2H2O7 | data_[K4Na4P8H8O28]
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
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 [P-1]
_cell_length_a [8.0170]
_cell_length_b [8.0389]
_cell_length_c [11.4803]
_cell_angle_alpha [106.4875]
_cell_angle_beta [95.3039]
_cell_angle_gamma [90.0656]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNaP2H2O7]
_chemical_formula_sum '[K4 Na4 P8 H8 O28]'
_cell_volume [706.1275]
_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 2 0.2229 0.6469 0.4361 1
K K1 2 0.3394 0.7649 0.0633 1
Na Na2 2 0.1236 0.2103 0.0769 1
Na Na3 2 0.3320 0.1486 0.5800 1
P P4 2 0.1476 0.5530 0.7140 1
P P5 2 0.2164 0.9314 0.7894 1
P P6 2 0.4487 0.1591 0.2932 1
P P7 2 0.4918 0.4710 0.2092 1
H H8 2 0.0103 0.5935 0.1190 1
H H9 2 0.0236 0.9684 0.3902 1
H H10 2 0.0416 0.2166 0.8418 1
H H11 2 0.1913 0.0043 0.3465 1
O O12 2 0.0058 0.4504 0.2209 1
O O13 2 0.0122 0.7001 0.0929 1
O O14 2 0.1447 0.9714 0.4139 1
O O15 2 0.1548 0.9421 0.9105 1
O O16 2 0.1661 0.7441 0.6905 1
O O17 2 0.1662 0.4223 0.5941 1
O O18 2 0.1711 0.0671 0.7259 1
O O19 2 0.2784 0.0920 0.2319 1
O O20 2 0.3096 0.5575 0.8124 1
O O21 2 0.3958 0.3811 0.0896 1
O O22 2 0.4210 0.9217 0.8088 1
O O23 2 0.4647 0.6585 0.2715 1
O O24 2 0.4669 0.3679 0.3111 1
O O25 2 0.4911 0.8678 0.5861 1
] | 5.436 | 0.025 | 0.6941 | 0.0315 |
MP | TeC12(ClF5)2 | data_[Te4C48Cl8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7086]
_cell_length_b [12.9459]
_cell_length_c [18.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeC12(ClF5)2]
_chemical_formula_sum '[Te4 C48 Cl8 F40]'
_cell_volume [1603.4204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2550 0.6136 0.9964 1
C C1 4 0.0166 0.6875 0.5407 1
C C2 4 0.0166 0.7325 0.6878 1
C C3 4 0.0696 0.1409 0.8380 1
C C4 4 0.0723 0.1191 0.9121 1
C C5 4 0.1066 0.7005 0.1399 1
C C6 4 0.1120 0.7228 0.0659 1
C C7 4 0.3841 0.7184 0.9198 1
C C8 4 0.4045 0.6820 0.8493 1
C C9 4 0.4332 0.1605 0.1853 1
C C10 4 0.4484 0.1233 0.1148 1
C C11 4 0.4618 0.6841 0.4370 1
C C12 4 0.4934 0.7417 0.7967 1
Cl Cl13 4 0.0640 0.1028 0.5809 1
Cl Cl14 4 0.4252 0.1283 0.4276 1
F F15 4 0.0089 0.6635 0.4696 1
F F16 4 0.0142 0.7446 0.2590 1
F F17 4 0.1504 0.0739 0.7923 1
F F18 4 0.1607 0.0322 0.9371 1
F F19 4 0.1889 0.6131 0.1675 1
F F20 4 0.3384 0.5871 0.8299 1
F F21 4 0.3482 0.1019 0.2353 1
F F22 4 0.3761 0.0290 0.0978 1
F F23 4 0.4521 0.6452 0.5045 1
F F24 4 0.4933 0.2056 0.7714 1
] | 3.112 | 0.318 | 0.5569 | 0.2175 |
MP | Li3SiBiCO7 | data_[Li6Si2Bi2C2O14]
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
Bi 2.0200 1.6000 1.0350
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 [4.9744]
_cell_length_b [7.1450]
_cell_length_c [9.0708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3SiBiCO7]
_chemical_formula_sum '[Li6 Si2 Bi2 C2 O14]'
_cell_volume [322.1777]
_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 0.2210 0.5700 0.7369 1
Li Li1 2 0.2484 0.2500 0.0787 1
Si Si2 2 0.2843 0.2500 0.3959 1
Bi Bi3 2 0.2309 0.7500 0.3505 1
C C4 2 0.2863 0.7500 0.0316 1
O O5 4 0.1682 0.0698 0.2993 1
O O6 2 0.0438 0.7500 0.0789 1
O O7 2 0.2066 0.2500 0.5727 1
O O8 2 0.3296 0.7500 0.8904 1
O O9 2 0.3815 0.7500 0.5988 1
O O10 2 0.4938 0.7500 0.1217 1
] | 3.579 | 0.074 | 0.5906 | 0.0737 |
MP | LiFeSiO4 | data_[Li4Fe4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.2761]
_cell_length_b [7.2761]
_cell_length_c [7.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li4 Fe4 Si4 O16]'
_cell_volume [385.2036]
_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 0.2494 0.7494 0.7506 1
Fe Fe1 4 0.1940 0.3060 0.6940 1
Si Si2 4 0.0322 0.9678 0.4678 1
O O3 12 0.0229 0.8800 0.6770 1
O O4 4 0.1602 0.8398 0.3398 1
] | 3.177 | 0.044 | 0.5619 | 0.0492 |
MP | Lu2CCl2 | data_[Lu6C3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6119]
_cell_length_b [3.6119]
_cell_length_c [27.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Lu2CCl2]
_chemical_formula_sum '[Lu6 C3 Cl6]'
_cell_volume [311.2425]
_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
[
Lu Lu0 6 0.0000 0.0000 0.1196 1
C C1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 6 0.0000 0.0000 0.2765 1
] | 1.034 | 0.0 | 0.321 | 0.0 |
MP | K3Cr(CN)6 | data_[K12Cr4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.6187]
_cell_length_b [8.5440]
_cell_length_c [13.7152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K3Cr(CN)6]
_chemical_formula_sum '[K12 Cr4 C24 N24]'
_cell_volume [1244.3159]
_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 0.2329 0.3738 0.4979 1
K K1 4 0.0000 0.3703 0.7500 1
Cr Cr2 4 0.0000 0.1246 0.2500 1
C C3 8 0.0559 0.0444 0.6521 1
C C4 8 0.0562 0.2966 0.1544 1
C C5 8 0.1754 0.1248 0.3140 1
N N6 8 0.0859 0.3992 0.1019 1
N N7 8 0.0902 0.1407 0.5964 1
N N8 8 0.2261 0.3746 0.8531 1
] | 1.949 | 0.189 | 0.4495 | 0.1497 |
MP | BaCu6Te6S | data_[Ba1Cu6Te6S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [6.9314]
_cell_length_b [6.9583]
_cell_length_c [7.0231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [BaCu6Te6S]
_chemical_formula_sum '[Ba1 Cu6 Te6 S1]'
_cell_volume [338.7029]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.4987 0.5000 1
Cu Cu1 2 0.1896 0.8112 0.1885 1
Cu Cu2 2 0.1897 0.1938 0.8048 1
Cu Cu3 2 0.2032 0.8054 0.8055 1
Te Te4 2 0.2949 0.4955 0.0007 1
Te Te5 2 0.4946 0.9996 0.2971 1
Te Te6 1 0.0000 0.2946 0.5000 1
Te Te7 1 0.0000 0.7007 0.5000 1
S S8 1 0.0000 0.0058 0.0000 1
] | 0.467 | 0.036 | 0.196 | 0.042 |
MP | NaLi3Ti2Fe2(PO4)6 | data_[Na3Li9Ti6Fe6P18O72]
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
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5014]
_cell_length_b [8.9555]
_cell_length_c [21.0111]
_cell_angle_alpha [92.4260]
_cell_angle_beta [90.0407]
_cell_angle_gamma [118.3202]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi3Ti2Fe2(PO4)6]
_chemical_formula_sum '[Na3 Li9 Ti6 Fe6 P18 O72]'
_cell_volume [1406.5456]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3345 0.6684 0.1639 1
Na Na1 1 0.3459 0.6885 0.6630 1
Na Na2 1 0.6758 0.3512 0.3337 1
Li Li3 1 0.0800 0.4186 0.5726 1
Li Li4 1 0.1278 0.6217 0.7825 1
Li Li5 1 0.2346 0.8897 0.0251 1
Li Li6 1 0.4166 0.0864 0.2414 1
Li Li7 1 0.4604 0.2907 0.4496 1
Li Li8 1 0.5829 0.5374 0.6964 1
Li Li9 1 0.7618 0.7669 0.9130 1
Li Li10 1 0.8127 0.9680 0.1058 1
Li Li11 1 0.9135 0.2020 0.3674 1
Ti Ti12 1 0.1318 0.2684 0.7164 1
Ti Ti13 1 0.1423 0.2814 0.2148 1
Ti Ti14 1 0.1897 0.3821 0.9522 1
Ti Ti15 1 0.4739 0.9539 0.8814 1
Ti Ti16 1 0.5298 0.0572 0.6150 1
Ti Ti17 1 0.8604 0.7229 0.2874 1
Fe Fe18 1 0.2087 0.4115 0.4499 1
Fe Fe19 1 0.4718 0.9414 0.3823 1
Fe Fe20 1 0.5365 0.0757 0.1141 1
Fe Fe21 1 0.8075 0.6154 0.0480 1
Fe Fe22 1 0.8102 0.6181 0.5473 1
Fe Fe23 1 0.8663 0.7344 0.7836 1
P P24 1 0.0520 0.6715 0.9178 1
P P25 1 0.0943 0.9055 0.1552 1
P P26 1 0.1383 0.5740 0.3203 1
P P27 1 0.1965 0.1001 0.3443 1
P P28 1 0.2399 0.7664 0.5126 1
P P29 1 0.2886 0.9966 0.7481 1
P P30 1 0.3860 0.3418 0.5854 1
P P31 1 0.4266 0.5759 0.8213 1
P P32 1 0.4733 0.2427 0.9873 1
P P33 1 0.5225 0.7623 0.0102 1
P P34 1 0.5764 0.4347 0.1807 1
P P35 1 0.6225 0.6684 0.4162 1
P P36 1 0.7170 0.0033 0.2492 1
P P37 1 0.7593 0.2450 0.4852 1
P P38 1 0.8044 0.9001 0.6537 1
P P39 1 0.8639 0.4314 0.6762 1
P P40 1 0.9042 0.0949 0.8477 1
P P41 1 0.9580 0.3370 0.0818 1
O O42 1 0.0044 0.2108 0.7924 1
O O43 1 0.0289 0.8266 0.0873 1
O O44 1 0.0389 0.4428 0.7072 1
O O45 1 0.0426 0.7181 0.5079 1
O O46 1 0.0493 0.3623 0.1494 1
O O47 1 0.0521 0.9138 0.3329 1
O O48 1 0.0651 0.0656 0.1605 1
O O49 1 0.0689 0.5159 0.9361 1
O O50 1 0.0764 0.3099 0.0330 1
O O51 1 0.0877 0.4681 0.3805 1
O O52 1 0.1091 0.8299 0.7451 1
O O53 1 0.1246 0.1888 0.3912 1
O O54 1 0.1945 0.4812 0.2672 1
O O55 1 0.2394 0.8328 0.9277 1
O O56 1 0.2457 0.1826 0.2777 1
O O57 1 0.2485 0.3643 0.6298 1
O O58 1 0.2599 0.6006 0.5118 1
O O59 1 0.2627 0.1525 0.7336 1
O O60 1 0.2884 0.7553 0.3282 1
O O61 1 0.2938 0.9473 0.1638 1
O O62 1 0.3040 0.2435 0.9631 1
O O63 1 0.3146 0.3174 0.5160 1
O O64 1 0.3201 0.4519 0.8722 1
O O65 1 0.3255 0.8551 0.5785 1
O O66 1 0.3419 0.8852 0.4601 1
O O67 1 0.3623 0.4911 0.7524 1
O O68 1 0.3735 0.0268 0.8158 1
O O69 1 0.3750 0.1176 0.3712 1
O O70 1 0.3763 0.3966 0.1793 1
O O71 1 0.3809 0.5759 0.0005 1
O O72 1 0.3847 0.7285 0.8245 1
O O73 1 0.4018 0.1830 0.6014 1
O O74 1 0.4097 0.9759 0.6986 1
O O75 1 0.4187 0.1380 0.0485 1
O O76 1 0.4428 0.4970 0.4093 1
O O77 1 0.4472 0.8494 0.0584 1
O O78 1 0.5268 0.1412 0.9374 1
O O79 1 0.5680 0.5020 0.5998 1
O O80 1 0.5721 0.8469 0.9445 1
O O81 1 0.5806 0.2626 0.1779 1
O O82 1 0.5899 0.0401 0.2926 1
O O83 1 0.6051 0.8228 0.3978 1
O O84 1 0.6273 0.6299 0.8300 1
O O85 1 0.6281 0.4208 0.9976 1
O O86 1 0.6358 0.9067 0.6305 1
O O87 1 0.6416 0.9668 0.1795 1
O O88 1 0.6550 0.1190 0.5371 1
O O89 1 0.6583 0.5185 0.2465 1
O O90 1 0.6684 0.5510 0.1269 1
O O91 1 0.6976 0.1618 0.4166 1
O O92 1 0.6989 0.7787 0.0388 1
O O93 1 0.7002 0.6938 0.4834 1
O O94 1 0.7049 0.0501 0.8434 1
O O95 1 0.7123 0.3924 0.4898 1
O O96 1 0.7192 0.2454 0.6647 1
O O97 1 0.7315 0.8468 0.2690 1
O O98 1 0.7433 0.6402 0.3662 1
O O99 1 0.7494 0.7999 0.7157 1
O O100 1 0.7781 0.1691 0.0804 1
O O101 1 0.7939 0.5221 0.7233 1
O O102 1 0.8772 0.8217 0.6046 1
O O103 1 0.9048 0.1636 0.2592 1
O O104 1 0.9220 0.9311 0.8440 1
O O105 1 0.9225 0.5140 0.6112 1
O O106 1 0.9246 0.7034 0.9623 1
O O107 1 0.9412 0.4955 0.0711 1
O O108 1 0.9527 0.0877 0.6699 1
O O109 1 0.9596 0.2976 0.4937 1
O O110 1 0.9634 0.5697 0.2975 1
O O111 1 0.9804 0.6454 0.8483 1
O O112 1 0.9872 0.1902 0.9109 1
O O113 1 0.9890 0.7848 0.2073 1
] | 2.238 | 0.027 | 0.4803 | 0.0335 |
MP | Ca4Mg4P4O17F3 | data_[Ca8Mg8P8O34F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.1818]
_cell_length_b [8.8269]
_cell_length_c [6.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca4Mg4P4O17F3]
_chemical_formula_sum '[Ca8 Mg8 P8 O34 F6]'
_cell_volume [764.6314]
_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 0.2495 0.5378 0.7490 1
Ca Ca1 2 0.0000 0.2133 0.5000 1
Ca Ca2 2 0.0000 0.7112 0.0000 1
Mg Mg3 4 0.1251 0.3756 0.1252 1
Mg Mg4 4 0.1266 0.8740 0.6243 1
P P5 4 0.2499 0.6957 0.2497 1
P P6 2 0.0000 0.0547 0.0000 1
P P7 2 0.0000 0.5543 0.5000 1
O O8 4 0.0588 0.6544 0.6672 1
O O9 4 0.0588 0.1552 0.1664 1
O O10 4 0.0777 0.9470 0.9076 1
O O11 4 0.0783 0.4472 0.4085 1
O O12 4 0.1719 0.8037 0.3404 1
O O13 4 0.1719 0.3030 0.8416 1
O O14 4 0.1914 0.5945 0.0831 1
O O15 4 0.1926 0.0949 0.5836 1
O O16 2 0.0000 0.9596 0.5000 1
F F17 4 0.2496 0.2914 0.2495 1
F F18 2 0.0000 0.4580 0.0000 1
] | 0.828 | 0.033 | 0.2817 | 0.0392 |
MP | AgSb3PbS6 | data_[Ag16Sb48Pb16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.4615]
_cell_length_b [17.2794]
_cell_length_c [13.2573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgSb3PbS6]
_chemical_formula_sum '[Ag16 Sb48 Pb16 S96]'
_cell_volume [4458.1684]
_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
[
Ag Ag0 4 0.1331 0.0672 0.3344 1
Ag Ag1 4 0.1431 0.6780 0.8342 1
Ag Ag2 4 0.3556 0.5523 0.3254 1
Ag Ag3 4 0.3561 0.1863 0.8493 1
Sb Sb4 4 0.0442 0.1996 0.1141 1
Sb Sb5 4 0.0452 0.0633 0.6188 1
Sb Sb6 4 0.0584 0.6718 0.1344 1
Sb Sb7 4 0.0607 0.5644 0.6236 1
Sb Sb8 4 0.1230 0.1898 0.8464 1
Sb Sb9 4 0.1484 0.5671 0.3774 1
Sb Sb10 4 0.3635 0.6899 0.8741 1
Sb Sb11 4 0.3728 0.0662 0.3527 1
Sb Sb12 4 0.4404 0.0792 0.6319 1
Sb Sb13 4 0.4461 0.1834 0.1240 1
Sb Sb14 4 0.4476 0.6854 0.1253 1
Sb Sb15 4 0.4546 0.5529 0.6198 1
Pb Pb16 4 0.2434 0.1749 0.5725 1
Pb Pb17 4 0.2498 0.6923 0.6025 1
Pb Pb18 4 0.2501 0.0626 0.0874 1
Pb Pb19 4 0.2562 0.5680 0.0874 1
S S20 4 0.0028 0.5905 0.2730 1
S S21 4 0.0162 0.6991 0.7919 1
S S22 4 0.0941 0.1488 0.4899 1
S S23 4 0.0976 0.5577 0.0289 1
S S24 4 0.0980 0.0377 0.0013 1
S S25 4 0.1064 0.6696 0.5073 1
S S26 4 0.1522 0.0763 0.7335 1
S S27 4 0.1542 0.2069 0.2184 1
S S28 4 0.1633 0.5522 0.7281 1
S S29 4 0.1711 0.6868 0.2196 1
S S30 4 0.2341 0.1900 0.9345 1
S S31 4 0.2445 0.6946 0.9491 1
S S32 4 0.2574 0.0552 0.4272 1
S S33 4 0.2666 0.5639 0.4581 1
S S34 4 0.3285 0.0716 0.7137 1
S S35 4 0.3412 0.1790 0.2403 1
S S36 4 0.3416 0.6875 0.2274 1
S S37 4 0.3442 0.5409 0.7268 1
S S38 4 0.3997 0.2003 0.5257 1
S S39 4 0.4011 0.0882 0.0027 1
S S40 4 0.4029 0.5820 0.0073 1
S S41 4 0.4080 0.7116 0.5038 1
S S42 4 0.4834 0.5430 0.2786 1
S S43 4 0.4959 0.1646 0.7656 1
] | 1.106 | 0.008 | 0.3335 | 0.0128 |
MP | CsGdSiS4 | data_[Cs4Gd4Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4428]
_cell_length_b [6.7675]
_cell_length_c [17.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsGdSiS4]
_chemical_formula_sum '[Cs4 Gd4 Si4 S16]'
_cell_volume [784.0720]
_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 0.0007 0.5072 0.9673 1
Gd Gd1 4 0.2082 0.5210 0.2281 1
Si Si2 4 0.2101 0.0170 0.8325 1
S S3 4 0.0518 0.5120 0.5967 1
S S4 4 0.0695 0.7528 0.3533 1
S S5 4 0.1062 0.2459 0.3441 1
S S6 4 0.1102 0.0718 0.7213 1
] | 1.749 | 0.0 | 0.426 | 0.0 |
MP | Li2NiP2O7 | data_[Li4Ni2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [5.2182]
_cell_length_b [6.5481]
_cell_length_c [8.7020]
_cell_angle_alpha [111.1117]
_cell_angle_beta [97.3420]
_cell_angle_gamma [104.5299]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2NiP2O7]
_chemical_formula_sum '[Li4 Ni2 P4 O14]'
_cell_volume [260.5573]
_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 0.1875 0.7124 0.0336 1
Li Li1 2 0.3209 0.2074 0.7242 1
Ni Ni2 2 0.0936 0.5985 0.3688 1
P P3 2 0.2348 0.1444 0.3748 1
P P4 2 0.4038 0.3162 0.1154 1
O O5 2 0.0502 0.2995 0.4115 1
O O6 2 0.0769 0.8909 0.3293 1
O O7 2 0.1965 0.4536 0.1326 1
O O8 2 0.3010 0.1278 0.1941 1
O O9 2 0.3066 0.5285 0.7852 1
O O10 2 0.3992 0.1754 0.9336 1
O O11 2 0.4935 0.2359 0.5141 1
] | 4.67 | 0.031 | 0.6561 | 0.0374 |
MP | MgNb2O6 | data_[Mg4Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.4073]
_cell_length_b [5.8205]
_cell_length_c [5.0953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgNb2O6]
_chemical_formula_sum '[Mg4 Nb8 O24]'
_cell_volume [427.2823]
_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 0.1654 0.2500 1
Nb Nb1 8 0.1598 0.3166 0.7531 1
O O2 8 0.0787 0.1160 0.9095 1
O O3 8 0.0959 0.3941 0.4287 1
O O4 8 0.2445 0.3740 0.0818 1
] | 3.457 | 0.0 | 0.5822 | 0.0 |
MP | Cd4SiSe6 | data_[Cd16Si4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1423]
_cell_length_b [7.5408]
_cell_length_c [13.1391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cd4SiSe6]
_chemical_formula_sum '[Cd16 Si4 Se24]'
_cell_volume [1221.5850]
_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
[
Cd Cd0 4 0.0246 0.2984 0.3092 1
Cd Cd1 4 0.1579 0.0698 0.6528 1
Cd Cd2 4 0.3156 0.3952 0.1461 1
Cd Cd3 4 0.3383 0.1065 0.4582 1
Si Si4 4 0.0889 0.2292 0.8958 1
Se Se5 4 0.0163 0.2704 0.7118 1
Se Se6 4 0.0173 0.0158 0.4467 1
Se Se7 4 0.0441 0.4750 0.9757 1
Se Se8 4 0.2092 0.2332 0.2662 1
Se Se9 4 0.2735 0.2434 0.9470 1
Se Se10 4 0.3344 0.2499 0.6449 1
] | 0.822 | 0.014 | 0.2805 | 0.0199 |
MP | KNd(SO4)2 | data_[K2Nd2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4352]
_cell_length_b [7.0254]
_cell_length_c [9.1845]
_cell_angle_alpha [97.6067]
_cell_angle_beta [92.4485]
_cell_angle_gamma [90.9826]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNd(SO4)2]
_chemical_formula_sum '[K2 Nd2 S4 O16]'
_cell_volume [347.2076]
_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 0.2747 0.8223 0.8153 1
Nd Nd1 2 0.2468 0.6962 0.2795 1
S S2 2 0.2285 0.2239 0.4402 1
S S3 2 0.2368 0.3158 0.9273 1
O O4 2 0.0131 0.1871 0.9214 1
O O5 2 0.0248 0.7489 0.5052 1
O O6 2 0.1977 0.4371 0.8063 1
O O7 2 0.2223 0.0564 0.3220 1
O O8 2 0.2720 0.4306 0.0731 1
O O9 2 0.3092 0.3970 0.3760 1
O O10 2 0.4031 0.1912 0.5621 1
O O11 2 0.4591 0.1957 0.8980 1
] | 5.41 | 0.003 | 0.6929 | 0.0058 |
MP | Fe3(OF2)2 | data_[Fe12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6710]
_cell_length_b [20.6874]
_cell_length_c [3.1078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe12 O8 F16]'
_cell_volume [428.8912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.1715 0.5000 1
Fe Fe1 4 0.0000 0.3250 0.0000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 4 0.0000 0.2702 0.5000 1
O O5 4 0.2016 0.5000 0.0000 1
F F6 8 0.2049 0.1609 0.0000 1
F F7 4 0.0000 0.0653 0.5000 1
F F8 4 0.0000 0.3952 0.5000 1
] | 0.951 | 0.099 | 0.3058 | 0.0922 |
MP | Li3FePCO7 | data_[Li12Fe4P4C4O28]
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
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/c]
_cell_length_a [9.4796]
_cell_length_b [6.4404]
_cell_length_c [9.7831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3FePCO7]
_chemical_formula_sum '[Li12 Fe4 P4 C4 O28]'
_cell_volume [536.9257]
_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 0.1011 0.2487 0.4358 1
Li Li1 4 0.2843 0.0134 0.7599 1
Li Li2 4 0.3514 0.7458 0.0665 1
Fe Fe3 4 0.2674 0.5003 0.7624 1
P P4 4 0.4086 0.2492 0.5643 1
C C5 4 0.0408 0.7469 0.8715 1
O O6 4 0.0712 0.7425 0.5121 1
O O7 4 0.1059 0.2469 0.2349 1
O O8 4 0.1518 0.7319 0.8278 1
O O9 4 0.3089 0.0596 0.5653 1
O O10 4 0.3121 0.0586 0.0738 1
O O11 4 0.4216 0.2485 0.9105 1
O O12 4 0.4237 0.7472 0.3030 1
] | 1.936 | 0.063 | 0.448 | 0.0651 |
MP | CeHfO4 | data_[Ce4Hf4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7132]
_cell_length_b [5.4132]
_cell_length_c [7.7028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeHfO4]
_chemical_formula_sum '[Ce4 Hf4 O16]'
_cell_volume [319.5626]
_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
[
Ce Ce0 4 0.3530 0.2274 0.1148 1
Hf Hf1 4 0.1534 0.7275 0.3148 1
O O2 4 0.0805 0.0996 0.6843 1
O O3 4 0.1766 0.6092 0.5718 1
O O4 4 0.3324 0.0098 0.3858 1
O O5 4 0.3968 0.5097 0.3341 1
] | 1.808 | 0.047 | 0.4331 | 0.0518 |
MP | Li4Ga3Si3IO12 | data_[Li8Ga6Si6I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.7411]
_cell_length_b [8.7411]
_cell_length_c [8.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Ga3Si3IO12]
_chemical_formula_sum '[Li8 Ga6 Si6 I2 O24]'
_cell_volume [667.8699]
_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 8 0.1890 0.1890 0.1890 1
Ga Ga1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
I I3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0913 0.3700 0.6486 1
] | 3.631 | 0.0 | 0.5941 | 0.0 |
MP | LaTiNO2 | data_[La4Ti4N4O8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5752]
_cell_length_b [5.5638]
_cell_length_c [8.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LaTiNO2]
_chemical_formula_sum '[La4 Ti4 N4 O8]'
_cell_volume [250.2959]
_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 2 0.2446 0.5044 0.7577 1
La La1 2 0.2515 0.5065 0.2420 1
Ti Ti2 2 0.2474 0.0037 0.5150 1
Ti Ti3 2 0.2646 0.0073 0.9975 1
N N4 2 0.2416 0.0007 0.7467 1
N N5 2 0.4489 0.2963 1.0000 1
O O6 2 0.0587 0.3092 0.4985 1
O O7 2 0.0601 0.6794 0.0002 1
O O8 2 0.2310 0.9959 0.2508 1
O O9 2 0.4453 0.6965 0.5010 1
] | 1.214 | 0.04 | 0.3513 | 0.0456 |
MP | KB(CN)4 | data_[K4B4C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.1423]
_cell_length_b [7.1423]
_cell_length_c [14.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KB(CN)4]
_chemical_formula_sum '[K4 B4 C16 N16]'
_cell_volume [739.7447]
_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 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
C C2 16 0.1017 0.1521 0.4378 1
N N3 16 0.1766 0.2660 0.3936 1
] | 5.917 | 0.387 | 0.7155 | 0.2491 |
MP | KCa7Si3(O4F)3 | data_[K2Ca14Si6O24F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.9293]
_cell_length_b [10.9293]
_cell_length_c [6.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [KCa7Si3(O4F)3]
_chemical_formula_sum '[K2 Ca14 Si6 O24 F6]'
_cell_volume [693.1157]
_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 0.3333 0.6667 0.1893 1
Ca Ca1 6 0.0615 0.5189 0.5548 1
Ca Ca2 6 0.1750 0.8067 0.8724 1
Ca Ca3 2 0.0000 0.0000 0.1525 1
Si Si4 6 0.1540 0.8162 0.3508 1
O O5 6 0.0343 0.8609 0.4096 1
O O6 6 0.0564 0.3431 0.2255 1
O O7 6 0.0732 0.6708 0.2153 1
O O8 6 0.2181 0.7709 0.5426 1
F F9 6 0.1516 0.5632 0.8833 1
] | 4.713 | 0.025 | 0.6584 | 0.0315 |
MP | Ba2TiOF6 | data_[Ba8Ti4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.6058]
_cell_length_b [9.4393]
_cell_length_c [7.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba2TiOF6]
_chemical_formula_sum '[Ba8 Ti4 O4 F24]'
_cell_volume [645.3237]
_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 0.2018 0.3790 0.1562 1
Ba Ba1 4 0.4996 0.3271 0.0007 1
Ti Ti2 4 0.3263 0.0064 0.0862 1
O O3 4 0.3312 0.0624 0.8643 1
F F4 4 0.0137 0.4129 0.2640 1
F F5 4 0.1455 0.0935 0.9799 1
F F6 4 0.1998 0.3546 0.7836 1
F F7 4 0.2267 0.1683 0.4494 1
F F8 4 0.3857 0.4587 0.6081 1
F F9 4 0.4205 0.1820 0.2645 1
] | 3.9 | 0.01 | 0.6115 | 0.0152 |
MP | Na2HgS2 | data_[Na16Hg8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4868]
_cell_length_b [18.3528]
_cell_length_c [7.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2HgS2]
_chemical_formula_sum '[Na16 Hg8 S16]'
_cell_volume [1036.4890]
_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 0.0033 0.0547 0.2712 1
Na Na1 8 0.1681 0.6962 0.4545 1
Hg Hg2 8 0.2270 0.1109 0.8490 1
S S3 8 0.1974 0.1788 0.1120 1
S S4 8 0.2444 0.5491 0.5768 1
] | 2.18 | 0.0 | 0.4744 | 0.0 |
MP | Li5V2Co5O12 | data_[Li10V4Co10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0526]
_cell_length_b [9.0923]
_cell_length_c [9.8583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V2Co5O12]
_chemical_formula_sum '[Li10 V4 Co10 O24]'
_cell_volume [444.3306]
_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 0.2473 0.0761 0.7520 1
Li Li1 4 0.2491 0.9222 0.2453 1
Li Li2 2 0.0000 0.0778 0.0000 1
V V3 2 0.0000 0.2527 0.5000 1
V V4 2 0.0000 0.7405 0.0000 1
Co Co5 4 0.2454 0.2482 0.2463 1
Co Co6 2 0.0000 0.4165 0.0000 1
Co Co7 2 0.0000 0.5810 0.5000 1
Co Co8 2 0.0000 0.9220 0.5000 1
O O9 4 0.1153 0.5938 0.8820 1
O O10 4 0.1175 0.4066 0.3786 1
O O11 4 0.1200 0.0951 0.3780 1
O O12 4 0.1464 0.9065 0.8838 1
O O13 4 0.1465 0.7507 0.3851 1
O O14 4 0.1526 0.2554 0.8854 1
] | 0.488 | 0.356 | 0.2018 | 0.2352 |
MP | FeH8N3O13 | data_[Fe4H32N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [7.2820]
_cell_length_b [15.3590]
_cell_length_c [11.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH8N3O13]
_chemical_formula_sum '[Fe4 H32 N12 O52]'
_cell_volume [1084.9742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1074 0.5959 0.7788 1
H H1 4 0.0116 0.0493 0.3730 1
H H2 4 0.0700 0.6781 0.5643 1
H H3 4 0.0817 0.0460 0.1320 1
H H4 4 0.1155 0.6665 0.3908 1
H H5 4 0.1232 0.7448 0.1768 1
H H6 4 0.1294 0.1866 0.1600 1
H H7 4 0.2118 0.5026 0.0070 1
H H8 4 0.3253 0.0081 0.2114 1
N N9 4 0.3064 0.1158 0.8285 1
N N10 4 0.3654 0.6154 0.2423 1
N N11 4 0.4779 0.6570 0.9806 1
O O12 4 0.0004 0.1519 0.0940 1
O O13 4 0.0948 0.6917 0.6564 1
O O14 4 0.1093 0.5035 0.9062 1
O O15 4 0.1587 0.1601 0.7226 1
O O16 4 0.1643 0.6337 0.2022 1
O O17 4 0.1687 0.5089 0.6696 1
O O18 4 0.2233 0.0590 0.8707 1
O O19 4 0.2859 0.6837 0.9498 1
O O20 4 0.3498 0.1867 0.4246 1
O O21 4 0.3990 0.5441 0.2003 1
O O22 4 0.4659 0.5955 0.9012 1
O O23 4 0.4841 0.1664 0.1818 1
O O24 4 0.4971 0.6259 0.6168 1
] | 2.343 | 0.0 | 0.4907 | 0.0 |
MP | SmPO4 | data_[Sm4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1220]
_cell_length_b [7.1220]
_cell_length_c [6.1570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SmPO4]
_chemical_formula_sum '[Sm4 P4 O16]'
_cell_volume [312.3021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1710 0.3430 1
] | 5.808 | 0.0 | 0.7108 | 0.0 |
MP | Y7C2I12N | data_[Y14C4I24N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9399]
_cell_length_b [10.6123]
_cell_length_c [17.0278]
_cell_angle_alpha [101.5129]
_cell_angle_beta [92.9894]
_cell_angle_gamma [112.7911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y7C2I12N]
_chemical_formula_sum '[Y14 C4 I24 N2]'
_cell_volume [1605.8724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0646 0.4291 0.2632 1
Y Y1 2 0.1324 0.1161 0.1438 1
Y Y2 2 0.2820 0.2424 0.3504 1
Y Y3 2 0.3373 0.4557 0.1136 1
Y Y4 2 0.3596 0.5480 0.5194 1
Y Y5 2 0.4546 0.7476 0.8093 1
Y Y6 2 0.4800 0.5666 0.3209 1
C C7 2 0.2449 0.3612 0.2339 1
C C8 2 0.3627 0.3196 0.2160 1
I I9 2 0.0312 0.3212 0.4242 1
I I10 2 0.0492 0.9445 0.2680 1
I I11 2 0.0949 0.5698 0.1258 1
I I12 2 0.1251 0.1986 0.9823 1
I I13 2 0.1736 0.8467 0.8357 1
I I14 2 0.2138 0.4705 0.6878 1
I I15 2 0.2715 0.7066 0.3897 1
I I16 2 0.2988 0.1823 0.5301 1
I I17 2 0.3389 0.9735 0.0888 1
I I18 2 0.3933 0.6009 0.9498 1
I I19 2 0.4399 0.2536 0.8033 1
I I20 2 0.4577 0.8552 0.6503 1
N N21 2 0.4408 0.4513 0.4157 1
] | 1.056 | 0.0 | 0.3249 | 0.0 |
MP | Zn4As2O9 | data_[Zn16As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9306]
_cell_length_b [8.3596]
_cell_length_c [10.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn4As2O9]
_chemical_formula_sum '[Zn16 As8 O36]'
_cell_volume [754.8378]
_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 0.1007 0.5203 0.1542 1
Zn Zn1 4 0.1527 0.6815 0.4767 1
Zn Zn2 4 0.2060 0.2436 0.0437 1
Zn Zn3 4 0.4845 0.6928 0.9945 1
As As4 4 0.1592 0.0055 0.2667 1
As As5 4 0.5000 0.0164 0.7861 1
O O6 4 0.0047 0.6735 0.9914 1
O O7 4 0.0449 0.5166 0.3065 1
O O8 4 0.1755 0.0244 0.1129 1
O O9 4 0.2227 0.6792 0.8468 1
O O10 4 0.2418 0.1647 0.3855 1
O O11 4 0.3069 0.0723 0.7164 1
O O12 4 0.3940 0.6707 0.5943 1
O O13 4 0.4436 0.1581 0.1134 1
O O14 4 0.4764 0.5007 0.8635 1
] | 1.781 | 0.008 | 0.4298 | 0.0128 |
MP | LiVOF3 | data_[Li8V8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5277]
_cell_length_b [11.5156]
_cell_length_c [6.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li8 V8 O8 F24]'
_cell_volume [554.0078]
_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 4 0.1972 0.9600 0.7275 1
Li Li1 2 0.0000 0.1905 0.5000 1
Li Li2 2 0.0000 0.7272 0.0000 1
V V3 4 0.2453 0.5547 0.7645 1
V V4 2 0.0000 0.3410 0.0000 1
V V5 2 0.0000 0.7110 0.5000 1
O O6 4 0.1863 0.4422 0.9687 1
O O7 4 0.2291 0.6653 0.5475 1
F F8 4 0.0045 0.0576 0.2606 1
F F9 4 0.0101 0.3004 0.2709 1
F F10 4 0.0131 0.8185 0.7271 1
F F11 4 0.0168 0.5935 0.2478 1
F F12 4 0.2289 0.4406 0.5496 1
F F13 4 0.2325 0.1825 0.0300 1
] | 1.164 | 0.102 | 0.3432 | 0.0943 |
MP | CrPb2O5 | data_[Cr4Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0591]
_cell_length_b [5.8285]
_cell_length_c [7.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrPb2O5]
_chemical_formula_sum '[Cr4 Pb8 O20]'
_cell_volume [548.3953]
_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
[
Cr Cr0 4 0.1737 0.0000 0.1564 1
Pb Pb1 4 0.0148 0.5000 0.7597 1
Pb Pb2 4 0.1420 0.0000 0.6067 1
O O3 8 0.1503 0.2304 0.2687 1
O O4 4 0.0000 0.2529 0.5000 1
O O5 4 0.0993 0.0000 0.9115 1
O O6 4 0.2016 0.5000 0.8091 1
] | 1.854 | 0.0 | 0.4385 | 0.0 |
MP | Cs2Ga3As5O18 | data_[Cs8Ga12As20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.5684]
_cell_length_b [5.2044]
_cell_length_c [12.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Ga3As5O18]
_chemical_formula_sum '[Cs8 Ga12 As20 O72]'
_cell_volume [1821.9731]
_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 8 0.1286 0.4455 0.8394 1
Ga Ga1 8 0.1994 0.0684 0.1140 1
Ga Ga2 4 0.0000 0.5000 0.0000 1
As As3 8 0.0693 0.0021 0.5844 1
As As4 8 0.2294 0.0673 0.3732 1
As As5 4 0.0000 0.2533 0.2500 1
O O6 8 0.0226 0.4220 0.3552 1
O O7 8 0.0403 0.1886 0.9910 1
O O8 8 0.0474 0.0485 0.2157 1
O O9 8 0.0609 0.3222 0.5625 1
O O10 8 0.1277 0.0842 0.1114 1
O O11 8 0.1892 0.0267 0.9639 1
O O12 8 0.1936 0.0072 0.7611 1
O O13 8 0.2141 0.4256 0.1202 1
O O14 8 0.2381 0.3934 0.3846 1
] | 2.487 | 0.0 | 0.5044 | 0.0 |
MP | RbMgCl3 | data_[Rb4Mg4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.2062]
_cell_length_b [7.2062]
_cell_length_c [12.0032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbMgCl3]
_chemical_formula_sum '[Rb4 Mg4 Cl12]'
_cell_volume [539.8082]
_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 2 0.0000 0.0000 0.0000 1
Rb Rb1 2 0.3333 0.6667 0.7500 1
Mg Mg2 4 0.3333 0.6667 0.3819 1
Cl Cl3 6 0.0000 0.5000 0.0000 1
Cl Cl4 6 0.1760 0.3520 0.2500 1
] | 4.75 | 0.0 | 0.6603 | 0.0 |
MP | CsLiMnS2 | data_[Cs2Li2Mn2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1637]
_cell_length_b [4.1637]
_cell_length_c [14.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CsLiMnS2]
_chemical_formula_sum '[Cs2 Li2 Mn2 S4]'
_cell_volume [245.0197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Mn Mn2 2 0.0000 0.5000 0.2500 1
S S3 4 0.0000 0.0000 0.3412 1
] | 0.809 | 0.0 | 0.2778 | 0.0 |
MP | VPb2Se3O10 | data_[V4Pb8Se12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
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 [5.2928]
_cell_length_b [16.3359]
_cell_length_c [12.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VPb2Se3O10]
_chemical_formula_sum '[V4 Pb8 Se12 O40]'
_cell_volume [992.7441]
_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 0.1817 0.1926 0.9404 1
Pb Pb1 4 0.2029 0.0861 0.4336 1
Pb Pb2 4 0.4363 0.5095 0.6833 1
Se Se3 4 0.0991 0.6262 0.8430 1
Se Se4 4 0.1840 0.6461 0.4134 1
Se Se5 4 0.4628 0.7089 0.2050 1
O O6 4 0.0657 0.1139 0.0365 1
O O7 4 0.0676 0.6178 0.7003 1
O O8 4 0.1412 0.5709 0.3129 1
O O9 4 0.1766 0.7414 0.0848 1
O O10 4 0.1772 0.0708 0.6558 1
O O11 4 0.2481 0.2485 0.8062 1
O O12 4 0.3578 0.5518 0.9034 1
O O13 4 0.3671 0.2363 0.5377 1
O O14 4 0.4837 0.6089 0.1609 1
O O15 4 0.4946 0.6132 0.5288 1
] | 2.376 | 0.0 | 0.4939 | 0.0 |
MP | Li6V2OF11 | data_[Li6V2O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1241]
_cell_length_b [5.5068]
_cell_length_c [8.7996]
_cell_angle_alpha [74.0203]
_cell_angle_beta [89.3651]
_cell_angle_gamma [62.5366]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V2OF11]
_chemical_formula_sum '[Li6 V2 O1 F11]'
_cell_volume [209.8408]
_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 0.0247 0.9419 0.6675 1
Li Li1 1 0.2424 0.5497 0.0692 1
Li Li2 1 0.5494 0.9455 0.1855 1
Li Li3 1 0.7080 0.5619 0.5875 1
Li Li4 1 0.8002 0.3984 0.9447 1
Li Li5 1 0.9434 0.1020 0.3059 1
V V6 1 0.2577 0.4622 0.4356 1
V V7 1 0.4903 0.0270 0.8300 1
O O8 1 0.2210 0.2605 0.6150 1
F F9 1 0.2204 0.2618 0.2938 1
F F10 1 0.2294 0.2373 0.9631 1
F F11 1 0.2781 0.7345 0.2388 1
F F12 1 0.2782 0.7432 0.5279 1
F F13 1 0.3066 0.7736 0.8653 1
F F14 1 0.6697 0.2482 0.1253 1
F F15 1 0.6924 0.2626 0.4654 1
F F16 1 0.7154 0.2440 0.7803 1
F F17 1 0.7719 0.7586 0.7235 1
F F18 1 0.7751 0.7510 0.0265 1
F F19 1 0.8315 0.7280 0.3850 1
] | 2.055 | 0.017 | 0.4612 | 0.0232 |
MP | Ba2Sr2CaTi5O15 | data_[Ba2Sr2Ca1Ti5O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8800]
_cell_length_b [3.9709]
_cell_length_c [8.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2Sr2CaTi5O15]
_chemical_formula_sum '[Ba2 Sr2 Ca1 Ti5 O15]'
_cell_volume [313.3933]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0987 0.5000 0.7001 1
Ba Ba1 1 0.3008 0.5000 0.1002 1
Sr Sr2 1 0.5008 0.5000 0.4994 1
Sr Sr3 1 0.7002 0.5000 0.9002 1
Ca Ca4 1 0.8996 0.5000 0.2999 1
Ti Ti5 1 0.1982 0.0000 0.3993 1
Ti Ti6 1 0.4047 0.0000 0.7981 1
Ti Ti7 1 0.6050 0.0000 0.2023 1
Ti Ti8 1 0.7976 0.0000 0.5967 1
Ti Ti9 1 0.9946 0.0000 0.0037 1
O O10 1 0.0920 0.0000 0.2041 1
O O11 1 0.1968 0.5000 0.3990 1
O O12 1 0.1999 0.0000 0.9007 1
O O13 1 0.3044 0.0000 0.5972 1
O O14 1 0.4031 0.0000 0.3040 1
O O15 1 0.4076 0.5000 0.7962 1
O O16 1 0.5077 0.0000 0.9973 1
O O17 1 0.6003 0.0000 0.6973 1
O O18 1 0.6091 0.5000 0.2032 1
O O19 1 0.7026 0.0000 0.3987 1
O O20 1 0.7953 0.5000 0.5948 1
O O21 1 0.8010 0.0000 0.1044 1
O O22 1 0.8930 0.0000 0.8029 1
O O23 1 0.9913 0.5000 0.0071 1
O O24 1 0.9955 0.0000 0.4934 1
] | 1.773 | 0.023 | 0.4289 | 0.0295 |
MP | Ba2La3Ti2Cr3O15 | data_[Ba4La6Ti4Cr6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
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 [Cmmm]
_cell_length_a [5.6438]
_cell_length_b [27.9033]
_cell_length_c [3.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba2La3Ti2Cr3O15]
_chemical_formula_sum '[Ba4 La6 Ti4 Cr6 O30]'
_cell_volume [625.1456]
_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 0.3015 0.0000 1
La La1 4 0.0000 0.0969 0.0000 1
La La2 2 0.0000 0.5000 0.0000 1
Ti Ti3 4 0.0000 0.1982 0.5000 1
Cr Cr4 4 0.0000 0.4014 0.5000 1
Cr Cr5 2 0.0000 0.0000 0.5000 1
O O6 8 0.2354 0.1471 0.5000 1
O O7 8 0.2487 0.0495 0.5000 1
O O8 4 0.0000 0.1964 0.0000 1
O O9 4 0.0000 0.4054 0.0000 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.0000 0.0000 1
] | 1.5 | 0.041 | 0.3936 | 0.0465 |
MP | Mn3(PO4)4 | data_[Mn6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1]
_cell_length_a [5.9283]
_cell_length_b [13.3701]
_cell_length_c [8.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn3(PO4)4]
_chemical_formula_sum '[Mn6 P8 O32]'
_cell_volume [645.0555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0585 0.9374 0.7137 1
Mn Mn1 2 0.3780 0.7056 0.3144 1
Mn Mn2 2 0.4020 0.0707 0.2739 1
P P3 2 0.0767 0.5911 0.5819 1
P P4 2 0.1051 0.8782 0.0897 1
P P5 2 0.3707 0.1272 0.8869 1
P P6 2 0.4804 0.4032 0.4277 1
O O7 2 0.0053 0.4870 0.5046 1
O O8 2 0.1046 0.8529 0.9061 1
O O9 2 0.1245 0.7780 0.1856 1
O O10 2 0.1278 0.4217 0.8920 1
O O11 2 0.1281 0.1310 0.3418 1
O O12 2 0.1515 0.6628 0.4550 1
O O13 2 0.1651 0.0573 0.8305 1
O O14 2 0.2475 0.3975 0.3109 1
O O15 2 0.2756 0.5800 0.7285 1
O O16 2 0.3073 0.9464 0.1529 1
O O17 2 0.3456 0.8868 0.6916 1
O O18 2 0.3523 0.2273 0.7857 1
O O19 2 0.3710 0.1498 0.0697 1
O O20 2 0.3999 0.5904 0.1661 1
O O21 2 0.4804 0.0060 0.4881 1
O O22 2 0.4929 0.3123 0.5409 1
] | 0.117 | 0.12 | 0.0725 | 0.1067 |
MP | Ba4Ta10FeO30 | data_[Ba8Ta20Fe2O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.9226]
_cell_length_b [10.3648]
_cell_length_c [15.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba4Ta10FeO30]
_chemical_formula_sum '[Ba8 Ta20 Fe2 O60]'
_cell_volume [1252.0507]
_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 2 0.0000 0.0000 0.2542 1
Ba Ba1 2 0.0000 0.0000 0.6648 1
Ba Ba2 2 0.0000 0.5000 0.1551 1
Ba Ba3 2 0.0000 0.5000 0.7563 1
Ta Ta4 8 0.2473 0.3155 0.3301 1
Ta Ta5 8 0.2496 0.3172 0.5830 1
Ta Ta6 4 0.2497 0.5000 0.9588 1
Fe Fe7 2 0.0000 0.0000 0.9386 1
O O8 8 0.2159 0.1351 0.9603 1
O O9 8 0.2405 0.2477 0.7106 1
O O10 8 0.2408 0.3692 0.8642 1
O O11 8 0.2500 0.3693 0.0543 1
O O12 4 0.0000 0.1495 0.8272 1
O O13 4 0.0000 0.1767 0.1026 1
O O14 4 0.0000 0.3123 0.3361 1
O O15 4 0.0000 0.3209 0.5844 1
O O16 4 0.2280 0.5000 0.2891 1
O O17 4 0.2454 0.5000 0.6307 1
O O18 2 0.0000 0.0000 0.4560 1
O O19 2 0.0000 0.5000 0.9626 1
] | 2.041 | 0.0 | 0.4596 | 0.0 |
MP | Li12MnCo3P4(CO7)4 | data_[Li12Mn1Co3P4C4O28]
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
Co 1.8800 1.3500 0.7683
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 [Pm]
_cell_length_a [8.4607]
_cell_length_b [6.4932]
_cell_length_c [10.0295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12MnCo3P4(CO7)4]
_chemical_formula_sum '[Li12 Mn1 Co3 P4 C4 O28]'
_cell_volume [548.9894]
_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 2 0.2761 0.2735 0.8776 1
Li Li1 2 0.2776 0.2732 0.3737 1
Li Li2 2 0.7224 0.2267 0.1259 1
Li Li3 2 0.7247 0.2283 0.6236 1
Li Li4 1 0.0982 0.5000 0.1167 1
Li Li5 1 0.0988 0.5000 0.6162 1
Li Li6 1 0.9007 0.0000 0.3827 1
Li Li7 1 0.9062 0.0000 0.8821 1
Mn Mn8 1 0.3392 0.0000 0.6115 1
Co Co9 1 0.3315 0.0000 0.1048 1
Co Co10 1 0.6680 0.5000 0.3946 1
Co Co11 1 0.6689 0.5000 0.8955 1
P P12 1 0.4129 0.5000 0.6380 1
P P13 1 0.4134 0.5000 0.1390 1
P P14 1 0.5859 0.0000 0.3586 1
P P15 1 0.5899 0.0000 0.8637 1
C C16 1 0.0322 0.0000 0.6491 1
C C17 1 0.0383 0.0000 0.1500 1
C C18 1 0.9622 0.5000 0.3507 1
C C19 1 0.9628 0.5000 0.8508 1
O O20 2 0.3090 0.3157 0.5854 1
O O21 2 0.3092 0.3134 0.0871 1
O O22 2 0.6898 0.1867 0.4109 1
O O23 2 0.6917 0.1872 0.9164 1
O O24 1 0.0670 0.0000 0.5263 1
O O25 1 0.0740 0.0000 0.0268 1
O O26 1 0.1077 0.5000 0.3186 1
O O27 1 0.1083 0.5000 0.8187 1
O O28 1 0.1456 0.0000 0.7457 1
O O29 1 0.1550 0.0000 0.2439 1
O O30 1 0.4195 0.0000 0.4101 1
O O31 1 0.4202 0.0000 0.9115 1
O O32 1 0.4332 0.5000 0.2948 1
O O33 1 0.4341 0.5000 0.7945 1
O O34 1 0.5669 0.0000 0.2024 1
O O35 1 0.5744 0.0000 0.7077 1
O O36 1 0.5798 0.5000 0.0861 1
O O37 1 0.5800 0.5000 0.5853 1
O O38 1 0.8449 0.5000 0.2569 1
O O39 1 0.8452 0.5000 0.7571 1
O O40 1 0.8855 0.0000 0.6796 1
O O41 1 0.8925 0.0000 0.1809 1
O O42 1 0.9275 0.5000 0.4739 1
O O43 1 0.9284 0.5000 0.9739 1
] | 2.006 | 0.091 | 0.4558 | 0.0864 |
MP | La2CeSi2S8I | data_[La8Ce4Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1328]
_cell_length_b [7.9887]
_cell_length_c [11.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2CeSi2S8I]
_chemical_formula_sum '[La8 Ce4 Si8 S32 I4]'
_cell_volume [1406.7705]
_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 0.1982 0.1223 0.6807 1
Ce Ce1 4 0.0000 0.4063 0.2500 1
Si Si2 8 0.1591 0.4625 0.0294 1
S S3 8 0.0686 0.3479 0.5431 1
S S4 8 0.1430 0.2569 0.1462 1
S S5 8 0.1500 0.4010 0.8392 1
S S6 8 0.2190 0.0666 0.4148 1
I I7 4 0.0000 0.0119 0.7500 1
] | 0.34 | 0.001 | 0.158 | 0.0024 |
MP | Mn4TeO8 | data_[Mn8Te2O16]
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 [C2/m]
_cell_length_a [10.9378]
_cell_length_b [6.1513]
_cell_length_c [6.3985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn4TeO8]
_chemical_formula_sum '[Mn8 Te2 O16]'
_cell_volume [351.3294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Te Te3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0009 0.2774 0.7823 1
O O5 4 0.2220 0.5000 0.1888 1
O O6 4 0.2495 0.0000 0.1858 1
] | 0.267 | 0.084 | 0.1333 | 0.0813 |
MP | MgHg4Te5 | data_[Mg2Hg8Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.7009]
_cell_length_b [4.7009]
_cell_length_c [32.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MgHg4Te5]
_chemical_formula_sum '[Mg2 Hg8 Te10]'
_cell_volume [729.0710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0988 1
Hg Hg2 4 0.0000 0.0000 0.3002 1
Te Te3 4 0.0000 0.5000 0.1493 1
Te Te4 4 0.0000 0.5000 0.5477 1
Te Te5 2 0.0000 0.5000 0.7500 1
] | 0.116 | 0.018 | 0.0721 | 0.0243 |
MP | Li4(NiO2)5 | data_[Li4Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9638]
_cell_length_b [5.6740]
_cell_length_c [7.5365]
_cell_angle_alpha [74.3615]
_cell_angle_beta [74.2259]
_cell_angle_gamma [64.7676]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4(NiO2)5]
_chemical_formula_sum '[Li4 Ni5 O10]'
_cell_volume [181.8774]
_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 0.0384 0.4432 0.7565 1
Li Li1 1 0.3627 0.5521 0.4396 1
Li Li2 1 0.4724 0.4498 0.9537 1
Li Li3 1 0.9394 0.5478 0.2395 1
Ni Ni4 1 0.2054 0.9965 0.5985 1
Ni Ni5 1 0.3988 0.0001 0.1980 1
Ni Ni6 1 0.5953 0.0026 0.8041 1
Ni Ni7 1 0.7999 0.9976 0.3995 1
Ni Ni8 1 0.9995 0.0027 0.0026 1
O O9 1 0.0610 0.1866 0.3697 1
O O10 1 0.1746 0.7911 0.2122 1
O O11 1 0.2271 0.2268 0.9883 1
O O12 1 0.3587 0.8073 0.8212 1
O O13 1 0.4244 0.2051 0.5881 1
O O14 1 0.5798 0.7840 0.4046 1
O O15 1 0.6214 0.2010 0.1881 1
O O16 1 0.7348 0.8067 0.0321 1
O O17 1 0.8232 0.2084 0.7942 1
O O18 1 0.9827 0.7907 0.6095 1
] | 0.323 | 0.048 | 0.1524 | 0.0526 |
MP | Co3(OF2)2 | data_[Co6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6590]
_cell_length_b [4.5830]
_cell_length_c [7.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co3(OF2)2]
_chemical_formula_sum '[Co6 O4 F8]'
_cell_volume [200.4117]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0998 0.0333 0.3274 1
Co Co1 2 0.2301 0.4784 0.0001 1
Co Co2 2 0.4315 0.9959 0.6499 1
O O3 2 0.0495 0.2015 0.1004 1
O O4 2 0.3877 0.1975 0.4346 1
F F5 2 0.1173 0.8052 0.5547 1
F F6 2 0.2209 0.2943 0.7594 1
F F7 2 0.2819 0.6966 0.2269 1
F F8 2 0.4475 0.7973 0.8956 1
] | 0.265 | 0.102 | 0.1326 | 0.0943 |
MP | Sr10Mg5Mo4WO30 | data_[Sr10Mg5Mo4W1O30]
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
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 [P-1]
_cell_length_a [5.6454]
_cell_length_b [5.6581]
_cell_length_c [23.3801]
_cell_angle_alpha [83.4618]
_cell_angle_beta [83.0685]
_cell_angle_gamma [60.0896]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr10Mg5Mo4WO30]
_chemical_formula_sum '[Sr10 Mg5 Mo4 W1 O30]'
_cell_volume [641.3672]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0496 0.0496 0.3501 1
Sr Sr1 2 0.1503 0.1503 0.0505 1
Sr Sr2 2 0.2496 0.2496 0.7501 1
Sr Sr3 2 0.3504 0.3504 0.4499 1
Sr Sr4 2 0.4494 0.4495 0.1508 1
Mg Mg5 2 0.2000 0.1999 0.9003 1
Mg Mg6 2 0.4000 0.4000 0.3001 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mo Mo8 2 0.1000 0.1000 0.2000 1
Mo Mo9 2 0.3000 0.3000 0.6000 1
W W10 1 0.5000 0.5000 0.0000 1
O O11 2 0.0084 0.0457 0.8571 1
O O12 2 0.0296 0.5554 0.8463 1
O O13 2 0.0609 0.5671 0.3592 1
O O14 2 0.1379 0.6333 0.0408 1
O O15 2 0.1703 0.6448 0.5537 1
O O16 2 0.1918 0.1543 0.5428 1
O O17 2 0.2083 0.2457 0.2572 1
O O18 2 0.2297 0.7552 0.2464 1
O O19 2 0.2609 0.7671 0.7591 1
O O20 2 0.3390 0.8329 0.4408 1
O O21 2 0.3702 0.8456 0.9536 1
O O22 2 0.3920 0.3541 0.9425 1
O O23 2 0.4082 0.4456 0.6572 1
O O24 2 0.4297 0.9553 0.6463 1
O O25 2 0.4608 0.9671 0.1592 1
] | 2.379 | 0.0 | 0.4942 | 0.0 |
MP | Cd(NO3)2 | data_[Cd8N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.7620]
_cell_length_b [15.9013]
_cell_length_c [7.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cd(NO3)2]
_chemical_formula_sum '[Cd8 N16 O48]'
_cell_volume [957.0407]
_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
[
Cd Cd0 4 0.0181 0.3784 0.7833 1
Cd Cd1 4 0.0231 0.8749 0.7632 1
N N2 4 0.1376 0.7871 0.0946 1
N N3 4 0.1590 0.2940 0.1292 1
N N4 4 0.1688 0.5520 0.9356 1
N N5 4 0.1732 0.0471 0.9204 1
O O6 4 0.0336 0.7666 0.9759 1
O O7 4 0.0342 0.5461 0.0274 1
O O8 4 0.0364 0.2453 0.0893 1
O O9 4 0.0429 0.0407 0.0170 1
O O10 4 0.1549 0.7421 0.2276 1
O O11 4 0.1747 0.3644 0.0537 1
O O12 4 0.1918 0.5017 0.8108 1
O O13 4 0.1965 0.9947 0.7992 1
O O14 4 0.2187 0.1058 0.4434 1
O O15 4 0.2200 0.6081 0.4676 1
O O16 4 0.2250 0.8543 0.0789 1
O O17 4 0.2332 0.2732 0.7441 1
] | 3.458 | 0.0 | 0.5823 | 0.0 |
MP | SrCa7Mn6Al2O20 | data_[Sr4Ca28Mn24Al8O80]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9118]
_cell_length_b [10.9544]
_cell_length_c [15.4779]
_cell_angle_alpha [89.8095]
_cell_angle_beta [89.7059]
_cell_angle_gamma [89.8410]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Mn6Al2O20]
_chemical_formula_sum '[Sr4 Ca28 Mn24 Al8 O80]'
_cell_volume [1850.0733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5045 0.9997 0.8779 1
Sr Sr1 1 0.7350 0.2727 0.8741 1
Sr Sr2 1 0.7433 0.2529 0.6163 1
Sr Sr3 1 0.9873 0.4975 0.6383 1
Ca Ca4 1 0.0125 0.0098 0.3929 1
Ca Ca5 1 0.0142 0.4997 0.1279 1
Ca Ca6 1 0.0267 0.5211 0.8846 1
Ca Ca7 1 0.2199 0.2416 0.1112 1
Ca Ca8 1 0.2406 0.7761 0.3789 1
Ca Ca9 1 0.2477 0.2795 0.8786 1
Ca Ca10 1 0.2543 0.7246 0.1259 1
Ca Ca11 1 0.2552 0.2446 0.6140 1
Ca Ca12 1 0.2570 0.7119 0.6147 1
Ca Ca13 1 0.2692 0.7123 0.8895 1
Ca Ca14 1 0.2743 0.2460 0.3831 1
Ca Ca15 1 0.4808 0.9964 0.3896 1
Ca Ca16 1 0.4819 0.5019 0.8749 1
Ca Ca17 1 0.4827 0.9619 0.1196 1
Ca Ca18 1 0.4858 0.9885 0.6162 1
Ca Ca19 1 0.4913 0.4701 0.6145 1
Ca Ca20 1 0.5016 0.4955 0.1276 1
Ca Ca21 1 0.5052 0.5337 0.3776 1
Ca Ca22 1 0.7423 0.2780 0.3835 1
Ca Ca23 1 0.7472 0.2211 0.1017 1
Ca Ca24 1 0.7485 0.7465 0.6081 1
Ca Ca25 1 0.7534 0.7596 0.3811 1
Ca Ca26 1 0.7566 0.7401 0.1374 1
Ca Ca27 1 0.7725 0.7200 0.8852 1
Ca Ca28 1 0.9872 0.9852 0.1305 1
Ca Ca29 1 0.9946 0.0197 0.8769 1
Ca Ca30 1 0.9952 0.9746 0.6171 1
Ca Ca31 1 0.9965 0.5432 0.3737 1
Mn Mn32 1 0.0002 0.7494 0.5015 1
Mn Mn33 1 0.0206 0.2595 0.2621 1
Mn Mn34 1 0.0220 0.7550 0.7573 1
Mn Mn35 1 0.2340 0.9910 0.7466 1
Mn Mn36 1 0.2343 0.0044 0.2481 1
Mn Mn37 1 0.2412 0.5106 0.2552 1
Mn Mn38 1 0.2448 0.0000 0.0050 1
Mn Mn39 1 0.2457 0.0063 0.5032 1
Mn Mn40 1 0.2509 0.4887 0.7488 1
Mn Mn41 1 0.2603 0.4992 0.4951 1
Mn Mn42 1 0.4923 0.7604 0.2522 1
Mn Mn43 1 0.4985 0.7256 0.9982 1
Mn Mn44 1 0.4999 0.7533 0.5037 1
Mn Mn45 1 0.5024 0.7490 0.7473 1
Mn Mn46 1 0.5026 0.2459 0.4968 1
Mn Mn47 1 0.5434 0.2493 0.2398 1
Mn Mn48 1 0.7277 0.9999 0.2385 1
Mn Mn49 1 0.7426 0.5168 0.2529 1
Mn Mn50 1 0.7486 0.9994 0.5124 1
Mn Mn51 1 0.7504 0.9950 0.9905 1
Mn Mn52 1 0.7565 0.5026 0.4964 1
Mn Mn53 1 0.9948 0.2514 0.0039 1
Mn Mn54 1 0.9962 0.7649 0.2508 1
Mn Mn55 1 0.9998 0.7458 0.0055 1
Al Al56 1 0.0306 0.2347 0.7409 1
Al Al57 1 0.2523 0.4840 0.0109 1
Al Al58 1 0.4787 0.2328 0.0007 1
Al Al59 1 0.5109 0.2725 0.7560 1
Al Al60 1 0.7207 0.5252 0.7389 1
Al Al61 1 0.7567 0.0414 0.7604 1
Al Al62 1 0.7680 0.5005 0.0206 1
Al Al63 1 0.9840 0.2336 0.5037 1
O O64 1 0.0162 0.2526 0.6285 1
O O65 1 0.0369 0.7824 0.1227 1
O O66 1 0.0611 0.9204 0.7568 1
O O67 1 0.0725 0.9219 0.2655 1
O O68 1 0.0832 0.4223 0.2708 1
O O69 1 0.0873 0.3793 0.7781 1
O O70 1 0.1045 0.3894 0.9930 1
O O71 1 0.1066 0.8959 0.4962 1
O O72 1 0.1308 0.1394 0.9713 1
O O73 1 0.1373 0.1793 0.4837 1
O O74 1 0.1433 0.6685 0.2629 1
O O75 1 0.1450 0.6387 0.9990 1
O O76 1 0.1473 0.6348 0.4822 1
O O77 1 0.1483 0.1421 0.7860 1
O O78 1 0.1522 0.6364 0.7610 1
O O79 1 0.1857 0.1760 0.2582 1
O O80 1 0.1987 0.0250 0.1277 1
O O81 1 0.2152 0.4861 0.6220 1
O O82 1 0.2217 0.0302 0.6234 1
O O83 1 0.2274 0.4770 0.1324 1
O O84 1 0.2664 0.9948 0.3736 1
O O85 1 0.2683 0.4963 0.8757 1
O O86 1 0.2884 0.4713 0.3716 1
O O87 1 0.3478 0.8494 0.0020 1
O O88 1 0.3480 0.8656 0.2207 1
O O89 1 0.3495 0.3423 0.0113 1
O O90 1 0.3541 0.3421 0.7422 1
O O91 1 0.3567 0.8603 0.5226 1
O O92 1 0.3583 0.3549 0.5110 1
O O93 1 0.3846 0.5860 0.0132 1
O O94 1 0.3921 0.5961 0.7315 1
O O95 1 0.3922 0.6027 0.2324 1
O O96 1 0.3925 0.1079 0.5092 1
O O97 1 0.3958 0.9043 0.7500 1
O O98 1 0.4005 0.0929 0.0111 1
O O99 1 0.4022 0.6122 0.5234 1
O O100 1 0.4551 0.7546 0.3777 1
O O101 1 0.4761 0.2053 0.3485 1
O O102 1 0.4847 0.2662 0.8794 1
O O103 1 0.4901 0.7446 0.8724 1
O O104 1 0.5151 0.2469 0.6391 1
O O105 1 0.5372 0.7775 0.6274 1
O O106 1 0.5386 0.2744 0.1105 1
O O107 1 0.5427 0.7577 0.1177 1
O O108 1 0.5752 0.9243 0.2641 1
O O109 1 0.6015 0.4139 0.2726 1
O O110 1 0.6087 0.3863 0.4853 1
O O111 1 0.6103 0.8976 0.4851 1
O O112 1 0.6183 0.4047 0.7687 1
O O113 1 0.6217 0.1341 0.7673 1
O O114 1 0.6386 0.1341 0.9755 1
O O115 1 0.6393 0.6695 0.2707 1
O O116 1 0.6452 0.5652 0.9616 1
O O117 1 0.6488 0.6419 0.4827 1
O O118 1 0.6528 0.1420 0.4881 1
O O119 1 0.6658 0.6757 0.7561 1
O O120 1 0.7070 0.0025 0.1101 1
O O121 1 0.7177 0.1729 0.2509 1
O O122 1 0.7194 0.4975 0.1290 1
O O123 1 0.7334 0.5004 0.6265 1
O O124 1 0.7577 0.9539 0.8590 1
O O125 1 0.7666 0.9730 0.6590 1
O O126 1 0.7921 0.4918 0.3702 1
O O127 1 0.8352 0.3550 0.9974 1
O O128 1 0.8427 0.8698 0.2405 1
O O129 1 0.8449 0.8458 0.0132 1
O O130 1 0.8527 0.8617 0.5009 1
O O131 1 0.8619 0.5326 0.7917 1
O O132 1 0.8800 0.3638 0.5090 1
O O133 1 0.8859 0.1578 0.7764 1
O O134 1 0.8924 0.5977 0.0090 1
O O135 1 0.8926 0.0994 0.5174 1
O O136 1 0.8929 0.6138 0.2269 1
O O137 1 0.8955 0.6141 0.5108 1
O O138 1 0.8962 0.1084 0.0018 1
O O139 1 0.9552 0.2213 0.3717 1
O O140 1 0.9703 0.7533 0.3717 1
O O141 1 0.9907 0.7584 0.8797 1
O O142 1 0.9930 0.2587 0.1403 1
O O143 1 0.9956 0.7497 0.6371 1
] | 0.084 | 0.122 | 0.0563 | 0.108 |
MP | Gd3Lu2(GaO4)3 | data_[Gd24Lu16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8623]
_cell_length_b [12.8623]
_cell_length_c [12.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Gd3Lu2(GaO4)3]
_chemical_formula_sum '[Gd24 Lu16 Ga24 O96]'
_cell_volume [2127.9289]
_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
[
Gd Gd0 24 0.0000 0.2500 0.1250 1
Lu Lu1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0284 0.0587 0.6574 1
] | 3.079 | 0.0 | 0.5544 | 0.0 |
MP | SrFe12O19 | data_[Sr2Fe24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9977]
_cell_length_b [5.9977]
_cell_length_c [23.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrFe12O19]
_chemical_formula_sum '[Sr2 Fe24 O38]'
_cell_volume [727.3766]
_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 0.3333 0.6667 0.7500 1
Fe Fe1 12 0.1682 0.3363 0.6097 1
Fe Fe2 4 0.3333 0.6667 0.3090 1
Fe Fe3 4 0.3333 0.6667 0.4725 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.0000 0.2500 1
O O6 12 0.0116 0.5058 0.6514 1
O O7 12 0.1553 0.3107 0.0530 1
O O8 6 0.1829 0.3657 0.2500 1
O O9 4 0.0000 0.0000 0.1527 1
O O10 4 0.3333 0.6667 0.5557 1
] | 1.14 | 0.072 | 0.3392 | 0.0722 |
MP | Te2PdPb2(ClO3)2 | data_[Te4Pd2Pb4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
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 [8.3176]
_cell_length_b [5.5544]
_cell_length_c [13.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2PdPb2(ClO3)2]
_chemical_formula_sum '[Te4 Pd2 Pb4 Cl4 O12]'
_cell_volume [509.8762]
_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
[
Te Te0 4 0.2217 0.0141 0.9914 1
Pd Pd1 2 0.5000 0.0000 0.5000 1
Pb Pb2 4 0.1520 0.0406 0.6971 1
Cl Cl3 4 0.4538 0.5794 0.8147 1
O O4 4 0.0436 0.2481 0.9779 1
O O5 4 0.0676 0.6445 0.3384 1
O O6 4 0.3302 0.2042 0.9219 1
] | 1.422 | 0.004 | 0.3827 | 0.0073 |
MP | Cd3AsI3 | data_[Cd3As1I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.5614]
_cell_length_b [4.5613]
_cell_length_c [8.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cd3AsI3]
_chemical_formula_sum '[Cd3 As1 I3]'
_cell_volume [276.0572]
_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 0.3986 0.5000 0.8370 1
Cd Cd1 1 0.9401 0.5000 0.1345 1
Cd Cd2 1 0.9447 0.0000 0.7148 1
As As3 1 0.0559 0.5000 0.8311 1
I I4 1 0.0541 0.0000 0.3450 1
I I5 1 0.5516 0.0000 0.6455 1
I I6 1 0.5630 0.5000 0.1588 1
] | 0.84 | 0.0 | 0.2842 | 0.0 |
MP | KMnPCO7 | data_[K2Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [5.4031]
_cell_length_b [6.2114]
_cell_length_c [10.0091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KMnPCO7]
_chemical_formula_sum '[K2 Mn2 P2 C2 O14]'
_cell_volume [335.8250]
_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 0.2449 0.5922 0.7650 1
Mn Mn1 2 0.2265 0.7288 0.3542 1
P P2 2 0.2745 0.2336 0.4427 1
C C3 2 0.2805 0.7540 0.1124 1
O O4 2 0.0645 0.7437 0.1703 1
O O5 2 0.1072 0.2376 0.5638 1
O O6 2 0.2205 0.4233 0.3444 1
O O7 2 0.2243 0.0393 0.3471 1
O O8 2 0.3121 0.7799 0.9914 1
O O9 2 0.4479 0.7325 0.5136 1
O O10 2 0.4624 0.7372 0.2030 1
] | 1.027 | 0.0 | 0.3197 | 0.0 |
MP | Li2WO4 | data_[Li8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [10.0066]
_cell_length_b [5.9746]
_cell_length_c [5.1703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2WO4]
_chemical_formula_sum '[Li8 W4 O16]'
_cell_volume [308.9913]
_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 8 0.1926 0.3499 0.7714 1
W W1 4 0.0000 0.1627 0.2500 1
O O2 8 0.1028 0.1044 0.5716 1
O O3 8 0.1300 0.3529 0.1361 1
] | 3.968 | 0.0 | 0.6158 | 0.0 |
MP | Zn2As2O7 | data_[Zn16As16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.2778]
_cell_length_b [14.1427]
_cell_length_c [16.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Zn2As2O7]
_chemical_formula_sum '[Zn16 As16 O56]'
_cell_volume [1266.5584]
_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 0.0894 0.0493 0.5859 1
Zn Zn1 8 0.3134 0.2461 0.1562 1
As As2 8 0.4215 0.6414 0.0041 1
As As3 4 0.0330 0.0586 0.2500 1
As As4 4 0.1777 0.6518 0.7500 1
O O5 8 0.0081 0.6684 0.6649 1
O O6 8 0.1349 0.5474 0.1659 1
O O7 8 0.1954 0.5552 0.5046 1
O O8 8 0.3912 0.1391 0.5792 1
O O9 8 0.4000 0.1396 0.0864 1
O O10 4 0.1913 0.1642 0.2500 1
O O11 4 0.2440 0.7500 0.0000 1
O O12 4 0.2782 0.5319 0.7500 1
O O13 4 0.4559 0.7133 0.7500 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | CeIn3Pt | data_[Ce8In24Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [9.8376]
_cell_length_b [9.8376]
_cell_length_c [9.8376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [CeIn3Pt]
_chemical_formula_sum '[Ce8 In24 Pt8]'
_cell_volume [952.0751]
_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
[
Ce Ce0 6 0.0000 0.5000 0.2500 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
In In2 24 0.0000 0.1522 0.3193 1
Pt Pt3 8 0.2500 0.2500 0.2500 1
] | 0.003 | 0.04 | 0.004 | 0.0456 |
MP | Ba6Mn4Co2ClO16 | data_[Ba12Mn8Co4Cl2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [14.9351]
_cell_length_b [5.8223]
_cell_length_c [10.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba6Mn4Co2ClO16]
_chemical_formula_sum '[Ba12 Mn8 Co4 Cl2 O32]'
_cell_volume [876.5086]
_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 0.2028 0.0000 0.0035 1
Ba Ba1 4 0.3514 0.0000 0.3366 1
Ba Ba2 2 0.0000 0.0000 0.6662 1
Ba Ba3 2 0.5000 0.0000 0.0030 1
Mn Mn4 4 0.2409 0.0000 0.6700 1
Mn Mn5 4 0.4146 0.0000 0.6699 1
Co Co6 4 0.1207 0.0000 0.3367 1
Cl Cl7 2 0.0000 0.0000 0.0070 1
O O8 8 0.1700 0.2364 0.7495 1
O O9 8 0.3345 0.2183 0.5967 1
O O10 4 0.1720 0.0000 0.5108 1
O O11 4 0.3343 0.0000 0.8175 1
O O12 4 0.5000 0.2201 0.7443 1
O O13 2 0.0000 0.0000 0.3505 1
O O14 2 0.5000 0.0000 0.5211 1
] | 0.267 | 0.009 | 0.1333 | 0.014 |
MP | K3ReMoO8 | data_[K9Re3Mo3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.2243]
_cell_length_b [6.2243]
_cell_length_c [21.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3ReMoO8]
_chemical_formula_sum '[K9 Re3 Mo3 O24]'
_cell_volume [722.0419]
_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 0.3029 1
K K1 3 0.0000 0.0000 0.5066 1
K K2 3 0.0000 0.0000 0.6948 1
Re Re3 3 0.0000 0.0000 0.0974 1
Mo Mo4 3 0.0000 0.0000 0.9049 1
O O5 9 0.0255 0.5127 0.7371 1
O O6 9 0.1760 0.3520 0.6007 1
O O7 3 0.0000 0.0000 0.1785 1
O O8 3 0.0000 0.0000 0.8213 1
] | 2.791 | 0.009 | 0.5312 | 0.014 |
MP | YBO3 | data_[Y4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.6717]
_cell_length_b [6.7794]
_cell_length_c [4.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [YBO3]
_chemical_formula_sum '[Y4 B4 O12]'
_cell_volume [242.4510]
_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
[
Y Y0 4 0.0000 0.0000 0.0522 1
B B1 4 0.2500 0.3716 0.1302 1
O O2 8 0.1042 0.3297 0.0054 1
O O3 4 0.2500 0.4674 0.4256 1
] | 4.598 | 0.085 | 0.6522 | 0.082 |
MP | Cs2SnS14 | data_[Cs8Sn4S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3053]
_cell_length_b [19.2447]
_cell_length_c [15.8389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2SnS14]
_chemical_formula_sum '[Cs8 Sn4 S56]'
_cell_volume [2120.5346]
_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 0.2053 0.5491 0.3355 1
Cs Cs1 4 0.4420 0.2013 0.5229 1
Sn Sn2 4 0.1343 0.6755 0.6695 1
S S3 4 0.0232 0.6938 0.1622 1
S S4 4 0.0453 0.0930 0.6445 1
S S5 4 0.0636 0.6830 0.8229 1
S S6 4 0.0891 0.1682 0.0749 1
S S7 4 0.1769 0.5355 0.9386 1
S S8 4 0.1869 0.6705 0.5114 1
S S9 4 0.2188 0.0914 0.0208 1
S S10 4 0.2275 0.1353 0.9033 1
S S11 4 0.2498 0.6455 0.1354 1
S S12 4 0.2778 0.0324 0.3605 1
S S13 4 0.2936 0.5509 0.6781 1
S S14 4 0.4505 0.5256 0.8043 1
S S15 4 0.4838 0.6761 0.2405 1
S S16 4 0.4970 0.7180 0.7255 1
] | 1.513 | 0.0 | 0.3954 | 0.0 |
MP | Mn2O3 | data_[Mn32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [10.4978]
_cell_length_b [10.5560]
_cell_length_c [10.6455]
_cell_angle_alpha [60.4140]
_cell_angle_beta [89.9773]
_cell_angle_gamma [60.1850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2O3]
_chemical_formula_sum '[Mn32 O48]'
_cell_volume [841.8216]
_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
[
Mn Mn0 2 0.1139 0.7682 0.3475 1
Mn Mn1 2 0.1190 0.2498 0.3813 1
Mn Mn2 2 0.1339 0.7274 0.8824 1
Mn Mn3 2 0.1386 0.2533 0.8816 1
Mn Mn4 2 0.2358 0.5218 0.7135 1
Mn Mn5 2 0.2488 0.4998 0.2444 1
Mn Mn6 2 0.2496 0.0016 0.2455 1
Mn Mn7 2 0.2511 0.9962 0.7539 1
Mn Mn8 2 0.3659 0.7466 0.6201 1
Mn Mn9 2 0.3693 0.2641 0.6211 1
Mn Mn10 2 0.3873 0.7456 0.1168 1
Mn Mn11 2 0.3895 0.2246 0.1621 1
Mn Mn12 1 0.0000 0.0000 0.0000 1
Mn Mn13 1 0.0000 0.0000 0.5000 1
Mn Mn14 1 0.0000 0.5000 0.0000 1
Mn Mn15 1 0.0000 0.5000 0.5000 1
Mn Mn16 1 0.5000 0.0000 0.0000 1
Mn Mn17 1 0.5000 0.0000 0.5000 1
Mn Mn18 1 0.5000 0.5000 0.0000 1
Mn Mn19 1 0.5000 0.5000 0.5000 1
O O20 2 0.0050 0.3008 0.5235 1
O O21 2 0.0213 0.7967 0.6816 1
O O22 2 0.0497 0.4932 0.8234 1
O O23 2 0.0616 0.2116 0.0705 1
O O24 2 0.0628 0.7088 0.2162 1
O O25 2 0.0730 0.9884 0.7980 1
O O26 2 0.1699 0.8300 0.4732 1
O O27 2 0.1818 0.3434 0.6799 1
O O28 2 0.1994 0.4619 0.0559 1
O O29 2 0.2173 0.8543 0.2045 1
O O30 2 0.2197 0.3446 0.4212 1
O O31 2 0.2253 0.9771 0.5839 1
O O32 2 0.2734 0.0150 0.9259 1
O O33 2 0.2766 0.6615 0.0690 1
O O34 2 0.2848 0.1376 0.3055 1
O O35 2 0.3000 0.5254 0.4949 1
O O36 2 0.3169 0.6313 0.8241 1
O O37 2 0.3399 0.1417 0.0571 1
O O38 2 0.4218 0.0199 0.6946 1
O O39 2 0.4369 0.7907 0.4182 1
O O40 2 0.4456 0.2787 0.2968 1
O O41 2 0.4595 0.2253 0.8232 1
O O42 2 0.4789 0.7176 0.9479 1
O O43 2 0.4911 0.5004 0.6812 1
] | 0.128 | 0.077 | 0.0776 | 0.076 |
MP | Cs2LiTlCl6 | data_[Cs8Li4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6021]
_cell_length_b [10.6021]
_cell_length_c [10.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiTlCl6]
_chemical_formula_sum '[Cs8 Li4 Tl4 Cl24]'
_cell_volume [1191.7200]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2491 1
] | 1.524 | 0.018 | 0.3969 | 0.0243 |
MP | Li2Fe(Si2O5)2 | data_[Li8Fe4Si16O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2292]
_cell_length_b [9.9475]
_cell_length_c [14.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe(Si2O5)2]
_chemical_formula_sum '[Li8 Fe4 Si16 O40]'
_cell_volume [940.1476]
_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 0.0112 0.1433 0.3928 1
Li Li1 4 0.4366 0.5963 0.2629 1
Fe Fe2 4 0.2058 0.1380 0.6433 1
Si Si3 4 0.0862 0.0245 0.8265 1
Si Si4 4 0.2190 0.7334 0.4645 1
Si Si5 4 0.3273 0.5526 0.8313 1
Si Si6 4 0.3590 0.2281 0.3580 1
O O7 4 0.0394 0.6822 0.9796 1
O O8 4 0.1506 0.5806 0.4222 1
O O9 4 0.1535 0.5250 0.2343 1
O O10 4 0.1554 0.5532 0.7143 1
O O11 4 0.1895 0.1721 0.8735 1
O O12 4 0.2889 0.0817 0.3941 1
O O13 4 0.2958 0.6942 0.8816 1
O O14 4 0.3458 0.2154 0.2422 1
O O15 4 0.4159 0.7216 0.5707 1
O O16 4 0.4523 0.0349 0.6670 1
] | 3.562 | 0.065 | 0.5894 | 0.0667 |
MP | CdFe(PS3)2 | data_[Cd2Fe2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1324]
_cell_length_b [10.6294]
_cell_length_c [7.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CdFe(PS3)2]
_chemical_formula_sum '[Cd2 Fe2 P4 S12]'
_cell_volume [442.2535]
_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
[
Cd Cd0 2 0.0000 0.6677 0.0000 1
Fe Fe1 2 0.0000 0.3222 0.0000 1
P P2 4 0.0521 0.0008 0.1645 1
S S3 4 0.2186 0.1699 0.2431 1
S S4 4 0.2372 0.3476 0.7563 1
S S5 4 0.2450 0.9868 0.7619 1
] | 0.59 | 0.093 | 0.2283 | 0.0879 |
MP | MnH20C22(N5O3)2 | data_[Mn2H40C44N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3439]
_cell_length_b [11.4522]
_cell_length_c [15.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnH20C22(N5O3)2]
_chemical_formula_sum '[Mn2 H40 C44 N20 O12]'
_cell_volume [1280.4934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.3423 0.2500 1
H H1 4 0.0265 0.1022 0.8216 1
H H2 4 0.1142 0.4749 0.8034 1
H H3 4 0.2168 0.1111 0.9731 1
H H4 4 0.2980 0.4684 0.9571 1
H H5 4 0.3285 0.2440 0.6163 1
H H6 4 0.3344 0.4590 0.6225 1
H H7 4 0.3357 0.3256 0.3895 1
H H8 4 0.4305 0.0709 0.6075 1
H H9 4 0.4319 0.1424 0.1139 1
H H10 4 0.4392 0.3191 0.0692 1
C C11 4 0.0537 0.2884 0.7966 1
C C12 4 0.0753 0.3007 0.1509 1
C C13 4 0.0847 0.1862 0.8474 1
C C14 4 0.1300 0.3920 0.8383 1
C C15 4 0.1918 0.1909 0.9340 1
C C16 4 0.2345 0.3885 0.9251 1
C C17 4 0.4059 0.2871 0.6762 1
C C18 4 0.4086 0.4084 0.6792 1
C C19 4 0.4614 0.0287 0.6716 1
C C20 4 0.4620 0.0925 0.1746 1
C C21 2 0.5000 0.0932 0.7500 1
C C22 2 0.5000 0.2223 0.7500 1
N N23 4 0.0919 0.2755 0.3992 1
N N24 4 0.1134 0.1574 0.4181 1
N N25 4 0.2215 0.3321 0.1945 1
N N26 4 0.2682 0.2902 0.9730 1
N N27 2 0.5000 0.1544 0.2500 1
N N28 2 0.5000 0.4704 0.7500 1
O O29 4 0.0157 0.0872 0.1140 1
O O30 4 0.2671 0.1284 0.4680 1
O O31 4 0.4587 0.3490 0.3795 1
] | 0.957 | 0.401 | 0.307 | 0.2552 |
MP | PtS4N3Cl | data_[Pt4S16N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4235]
_cell_length_b [13.8272]
_cell_length_c [5.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PtS4N3Cl]
_chemical_formula_sum '[Pt4 S16 N12 Cl4]'
_cell_volume [865.2788]
_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
[
Pt Pt0 4 0.1722 0.2500 0.0180 1
S S1 8 0.0092 0.1432 0.4021 1
S S2 8 0.1685 0.0868 0.0328 1
N N3 8 0.0756 0.0638 0.2524 1
N N4 4 0.0542 0.2500 0.2847 1
Cl Cl5 4 0.1868 0.7500 0.2104 1
] | 1.504 | 0.44 | 0.3942 | 0.2717 |
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