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 | Ca2AlVO5 | data_[Ca8Al4V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.4401]
_cell_length_b [5.6968]
_cell_length_c [5.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca2AlVO5]
_chemical_formula_sum '[Ca8 Al4 V4 O20]'
_cell_volume [446.5661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1106 0.0329 0.9864 1
Al Al1 4 0.2500 0.5760 0.9573 1
V V2 4 0.0000 0.0000 0.5004 1
O O3 8 0.0161 0.7466 0.7460 1
O O4 8 0.1468 0.0724 0.5232 1
O O5 4 0.2500 0.6483 0.6286 1
] | 1.61 | 0.0 | 0.4084 | 0.0 |
MP | La3AgSnS7 | data_[La6Ag2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.4768]
_cell_length_b [10.4768]
_cell_length_c [6.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3AgSnS7]
_chemical_formula_sum '[La6 Ag2 Sn2 S14]'
_cell_volume [577.1323]
_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 6 0.1319 0.3588 0.0819 1
Ag Ag1 2 0.0000 0.0000 0.0025 1
Sn Sn2 2 0.3333 0.6667 0.6575 1
S S3 6 0.0937 0.5778 0.8278 1
S S4 6 0.1013 0.2677 0.5552 1
S S5 2 0.3333 0.6667 0.2657 1
] | 1.952 | 0.0 | 0.4498 | 0.0 |
MP | Cs6U2(Cu4S5)3 | data_[Cs48U16Cu96S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.2072]
_cell_length_b [19.2072]
_cell_length_c [19.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs6U2(Cu4S5)3]
_chemical_formula_sum '[Cs48 U16 Cu96 S120]'
_cell_volume [7085.8035]
_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
[
Cs Cs0 48 0.0333 0.1250 0.7833 1
U U1 16 0.0000 0.0000 0.0000 1
Cu Cu2 96 0.0086 0.1439 0.0764 1
S S3 96 0.0326 0.0452 0.6239 1
S S4 24 0.0000 0.2500 0.1250 1
] | 0.498 | 0.0 | 0.2045 | 0.0 |
MP | Mn2SnC9BrO9 | data_[Mn8Sn4C36Br4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8962]
_cell_length_b [12.8159]
_cell_length_c [15.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2SnC9BrO9]
_chemical_formula_sum '[Mn8 Sn4 C36 Br4 O36]'
_cell_volume [1720.6529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2534 0.1929 0.5640 1
Mn Mn1 4 0.4425 0.0077 0.8961 1
Sn Sn2 4 0.4624 0.1667 0.0236 1
C C3 4 0.1162 0.2414 0.9781 1
C C4 4 0.1204 0.0936 0.5942 1
C C5 4 0.2007 0.2140 0.1509 1
C C6 4 0.2453 0.5230 0.4164 1
C C7 4 0.3142 0.1118 0.4730 1
C C8 4 0.3601 0.5391 0.6250 1
C C9 4 0.3787 0.1268 0.8423 1
C C10 4 0.4199 0.1367 0.6362 1
C C11 4 0.4209 0.5793 0.3001 1
Br Br12 4 0.3094 0.7157 0.9982 1
O O13 4 0.0350 0.2028 0.9221 1
O O14 4 0.0379 0.0295 0.6127 1
O O15 4 0.1186 0.5386 0.4229 1
O O16 4 0.1619 0.1569 0.2023 1
O O17 4 0.2423 0.5609 0.6444 1
O O18 4 0.3371 0.2031 0.8043 1
O O19 4 0.3518 0.0610 0.4171 1
O O20 4 0.4060 0.6323 0.2371 1
O O21 4 0.4760 0.5978 0.8236 1
] | 2.214 | 0.618 | 0.4778 | 0.3392 |
MP | CaMg14CoO16 | data_[Ca1Mg14Co1O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3200]
_cell_length_b [8.5724]
_cell_length_c [8.6238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14CoO16]
_chemical_formula_sum '[Ca1 Mg14 Co1 O16]'
_cell_volume [319.3680]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2544 0.2535 1
Mg Mg2 2 0.5000 0.0000 0.2560 1
Mg Mg3 2 0.5000 0.2511 0.5000 1
Mg Mg4 2 0.5000 0.2557 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2505 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Co Co8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2503 0.2489 1
O O10 2 0.0000 0.0000 0.2632 1
O O11 2 0.0000 0.2518 0.5000 1
O O12 2 0.0000 0.2632 0.0000 1
O O13 2 0.0000 0.5000 0.2576 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.061 | 0.037 | 0.3257 | 0.0429 |
MP | Ti3V2Ni(PO4)6 | data_[Ti9V6Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
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 [R3]
_cell_length_a [8.6568]
_cell_length_b [8.6568]
_cell_length_c [20.7634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3V2Ni(PO4)6]
_chemical_formula_sum '[Ti9 V6 Ni3 P18 O72]'
_cell_volume [1347.5569]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1421 1
Ti Ti1 3 0.0000 0.0000 0.3547 1
Ti Ti2 3 0.0000 0.0000 0.6452 1
V V3 3 0.0000 0.0000 0.4985 1
V V4 3 0.0000 0.0000 0.9990 1
Ni Ni5 3 0.0000 0.0000 0.8584 1
P P6 9 0.0010 0.7068 0.2494 1
P P7 9 0.0408 0.3738 0.4187 1
O O8 9 0.0017 0.2030 0.8131 1
O O9 9 0.0116 0.1796 0.4200 1
O O10 9 0.0195 0.8238 0.3087 1
O O11 9 0.0212 0.8302 0.9267 1
O O12 9 0.1463 0.6712 0.8553 1
O O13 9 0.1486 0.4763 0.3572 1
O O14 9 0.1680 0.4825 0.7423 1
O O15 9 0.1707 0.6882 0.2425 1
] | 0.977 | 0.022 | 0.3107 | 0.0285 |
MP | Li2MnCo(PO4)2 | data_[Li4Mn2Co2P4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7766]
_cell_length_b [6.0852]
_cell_length_c [10.4417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnCo(PO4)2]
_chemical_formula_sum '[Li4 Mn2 Co2 P4 O16]'
_cell_volume [303.5067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.5000 0.0000 0.0000 1
Mn Mn2 2 0.4797 0.2500 0.2784 1
Co Co3 2 0.0228 0.2500 0.7804 1
P P4 2 0.0799 0.7500 0.9102 1
P P5 2 0.4099 0.7500 0.4030 1
O O6 4 0.2121 0.5464 0.8387 1
O O7 4 0.2712 0.5480 0.3342 1
O O8 2 0.2075 0.7500 0.0479 1
O O9 2 0.2414 0.2500 0.0923 1
O O10 2 0.2682 0.2500 0.6034 1
O O11 2 0.2948 0.7500 0.5419 1
] | 2.496 | 0.021 | 0.5052 | 0.0275 |
MP | Sr4SiN4 | data_[Sr16Si4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.9930]
_cell_length_b [11.9239]
_cell_length_c [9.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr4SiN4]
_chemical_formula_sum '[Sr16 Si4 N16]'
_cell_volume [708.3584]
_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 8 0.1187 0.1232 0.8963 1
Sr Sr1 4 0.1470 0.2500 0.2500 1
Sr Sr2 4 0.2500 0.0000 0.5677 1
Si Si3 4 0.2500 0.0000 0.2506 1
N N4 8 0.0345 0.0683 0.1479 1
N N5 8 0.1045 0.6037 0.1514 1
] | 0.525 | 0.12 | 0.2117 | 0.1067 |
MP | SbO2F | data_[Sb4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2883]
_cell_length_b [4.9889]
_cell_length_c [5.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbO2F]
_chemical_formula_sum '[Sb4 O8 F4]'
_cell_volume [211.1323]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2500 0.2500 0.5000 1
O O1 8 0.1865 0.0716 0.7552 1
F F2 4 0.0000 0.3838 0.2500 1
] | 1.438 | 0.018 | 0.385 | 0.0243 |
MP | SmBO3 | data_[Sm4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.3173]
_cell_length_b [6.5248]
_cell_length_c [6.5321]
_cell_angle_alpha [93.1096]
_cell_angle_beta [106.2215]
_cell_angle_gamma [107.0296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmBO3]
_chemical_formula_sum '[Sm4 B4 O12]'
_cell_volume [244.4638]
_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 2 0.0467 0.2658 0.8328 1
Sm Sm1 2 0.4420 0.8129 0.7220 1
B B2 2 0.0173 0.2401 0.2805 1
B B3 2 0.4795 0.2738 0.7656 1
O O4 2 0.0450 0.7764 0.5353 1
O O5 2 0.0896 0.6448 0.8684 1
O O6 2 0.1512 0.1314 0.2150 1
O O7 2 0.3724 0.1284 0.8864 1
O O8 2 0.3843 0.7967 0.3379 1
O O9 2 0.4256 0.4607 0.7504 1
] | 5.271 | 0.0 | 0.6864 | 0.0 |
MP | TiGa2O5 | data_[Ti4Ga8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6610]
_cell_length_b [9.9349]
_cell_length_c [10.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiGa2O5]
_chemical_formula_sum '[Ti4 Ga8 O20]'
_cell_volume [366.9491]
_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
[
Ti Ti0 4 0.0000 0.1792 0.2500 1
Ga Ga1 8 0.0000 0.1368 0.5591 1
O O2 8 0.0000 0.0470 0.1193 1
O O3 8 0.0000 0.3076 0.0754 1
O O4 4 0.0000 0.2487 0.7500 1
] | 2.783 | 0.041 | 0.5305 | 0.0465 |
MP | YBeNF6 | data_[Y2Be2N2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6081]
_cell_length_b [5.9294]
_cell_length_c [7.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YBeNF6]
_chemical_formula_sum '[Y2 Be2 N2 F12]'
_cell_volume [268.3493]
_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 0.3712 0.2500 0.7782 1
Be Be1 2 0.2200 0.7500 0.4540 1
N N2 2 0.2172 0.2500 0.1499 1
F F3 4 0.2463 0.5386 0.5865 1
F F4 4 0.3559 0.0456 0.0501 1
F F5 2 0.0126 0.2500 0.7194 1
F F6 2 0.4022 0.7500 0.3721 1
] | 0.215 | 0.583 | 0.114 | 0.3268 |
MP | Y2WO6 | data_[Y8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2946]
_cell_length_b [9.1760]
_cell_length_c [10.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Y2WO6]
_chemical_formula_sum '[Y8 W4 O24]'
_cell_volume [487.0632]
_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 0.0190 0.1033 0.9649 1
Y Y1 4 0.0387 0.2190 0.3704 1
W W2 4 0.0390 0.4955 0.8484 1
O O3 4 0.0867 0.8431 0.5311 1
O O4 4 0.1741 0.9523 0.7984 1
O O5 4 0.1810 0.6376 0.3190 1
O O6 4 0.1921 0.6406 0.7362 1
O O7 4 0.2317 0.1150 0.5683 1
O O8 4 0.2469 0.5886 0.9943 1
] | 3.356 | 0.015 | 0.575 | 0.021 |
MP | Li2Sn(BO3)2 | data_[Li8Sn4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1545]
_cell_length_b [6.5075]
_cell_length_c [9.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li8 Sn4 B8 O24]'
_cell_volume [474.9490]
_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 0.1944 0.4765 0.4535 1
Li Li1 2 0.4064 0.0066 0.0067 1
Li Li2 2 0.5704 0.4979 0.9835 1
Li Li3 2 0.7300 0.1695 0.1455 1
Sn Sn4 2 0.1773 0.2035 0.1718 1
Sn Sn5 2 0.8085 0.2904 0.8080 1
B B6 2 0.0730 0.0812 0.3894 1
B B7 2 0.4649 0.3942 0.1983 1
B B8 2 0.5310 0.0913 0.8079 1
B B9 2 0.9287 0.4249 0.6209 1
O O10 2 0.0045 0.0681 0.9540 1
O O11 2 0.0183 0.4286 0.7761 1
O O12 2 0.2229 0.1923 0.4668 1
O O13 2 0.3513 0.2871 0.0673 1
O O14 2 0.3687 0.0196 0.7968 1
O O15 2 0.3865 0.4216 0.2948 1
O O16 2 0.6075 0.0546 0.7077 1
O O17 2 0.6344 0.4535 0.2125 1
O O18 2 0.6406 0.2231 0.9253 1
O O19 2 0.7724 0.3137 0.5642 1
O O20 2 0.9828 0.0973 0.2330 1
O O21 2 0.9941 0.4471 0.0406 1
] | 2.385 | 0.113 | 0.4947 | 0.1019 |
MP | Li3V2P5O18 | data_[Li6V4P10O36]
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 [P-1]
_cell_length_a [6.4395]
_cell_length_b [9.3316]
_cell_length_c [10.5770]
_cell_angle_alpha [95.7578]
_cell_angle_beta [93.0607]
_cell_angle_gamma [91.9027]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V2P5O18]
_chemical_formula_sum '[Li6 V4 P10 O36]'
_cell_volume [630.9952]
_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 0.0058 0.9391 0.1315 1
Li Li1 2 0.1261 0.2086 0.6671 1
Li Li2 2 0.4469 0.7311 0.4013 1
V V3 2 0.2274 0.3456 0.4094 1
V V4 2 0.3305 0.7719 0.9523 1
P P5 2 0.1698 0.5835 0.1742 1
P P6 2 0.1703 0.2725 0.1031 1
P P7 2 0.2200 0.0091 0.3976 1
P P8 2 0.2781 0.5853 0.6485 1
P P9 2 0.4849 0.0445 0.7976 1
O O10 2 0.0056 0.3176 0.8096 1
O O11 2 0.0164 0.8236 0.9552 1
O O12 2 0.0269 0.9822 0.3105 1
O O13 2 0.0631 0.6404 0.5979 1
O O14 2 0.0901 0.4304 0.0964 1
O O15 2 0.2146 0.2514 0.2425 1
O O16 2 0.2181 0.1634 0.4802 1
O O17 2 0.2625 0.4219 0.5990 1
O O18 2 0.2754 0.8876 0.4736 1
O O19 2 0.2812 0.5470 0.2989 1
O O20 2 0.3069 0.6248 0.7925 1
O O21 2 0.3134 0.6355 0.0690 1
O O22 2 0.3316 0.9186 0.1004 1
O O23 2 0.3346 0.9330 0.8502 1
O O24 2 0.3644 0.2403 0.0305 1
O O25 2 0.3903 0.1746 0.7504 1
O O26 2 0.4186 0.0468 0.3161 1
O O27 2 0.4651 0.6498 0.5809 1
] | 1.103 | 0.076 | 0.333 | 0.0752 |
MP | Fe3B7IO13 | data_[Fe24B56I8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.3416]
_cell_length_b [12.3416]
_cell_length_c [12.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Fe3B7IO13]
_chemical_formula_sum '[Fe24 B56 I8 O104]'
_cell_volume [1879.7927]
_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
[
Fe Fe0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0797 0.0797 0.9203 1
B B2 24 0.0000 0.0000 0.2500 1
I I3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0215 0.1800 0.9051 1
O O5 8 0.0000 0.0000 0.0000 1
] | 2.9 | 0.019 | 0.5402 | 0.0254 |
MP | Cs2PtCl4 | data_[Cs2Pt1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.5395]
_cell_length_b [7.5395]
_cell_length_c [4.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2PtCl4]
_chemical_formula_sum '[Cs2 Pt1 Cl4]'
_cell_volume [274.6980]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2187 0.2187 0.0000 1
] | 2.148 | 0.007 | 0.471 | 0.0115 |
MP | Cs6Cr2O7 | data_[Cs12Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3530]
_cell_length_b [9.9321]
_cell_length_c [12.4029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs6Cr2O7]
_chemical_formula_sum '[Cs12 Cr4 O14]'
_cell_volume [737.0061]
_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 4 0.0960 0.2140 0.2201 1
Cs Cs1 4 0.2969 0.5272 0.0495 1
Cs Cs2 4 0.4539 0.1444 0.0835 1
Cr Cr3 4 0.1729 0.6337 0.6278 1
O O4 4 0.0009 0.7175 0.0692 1
O O5 4 0.2342 0.5824 0.7842 1
O O6 4 0.4241 0.6606 0.6383 1
O O7 2 0.0000 0.0000 0.0000 1
] | 1.644 | 0.0 | 0.4128 | 0.0 |
MP | MnFeCo(PO4)3 | data_[Mn4Fe4Co4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.9654]
_cell_length_b [9.8869]
_cell_length_c [14.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnFeCo(PO4)3]
_chemical_formula_sum '[Mn4 Fe4 Co4 P12 O48]'
_cell_volume [861.1397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0323 0.6476 1
Mn Mn1 2 0.0000 0.5326 0.5197 1
Fe Fe2 2 0.0000 0.0247 0.3232 1
Fe Fe3 2 0.0000 0.5234 0.1782 1
Co Co4 2 0.0000 0.0201 0.9896 1
Co Co5 2 0.0000 0.5307 0.8487 1
P P6 2 0.0000 0.3448 0.0245 1
P P7 2 0.0000 0.3485 0.3616 1
P P8 2 0.0000 0.3498 0.6947 1
P P9 2 0.0000 0.8468 0.1386 1
P P10 2 0.0000 0.8492 0.8048 1
P P11 2 0.0000 0.8497 0.4731 1
O O12 4 0.1977 0.4201 0.0760 1
O O13 4 0.1999 0.9220 0.0889 1
O O14 4 0.2004 0.9205 0.4237 1
O O15 4 0.2025 0.4216 0.7423 1
O O16 4 0.2047 0.9220 0.7598 1
O O17 4 0.2061 0.4226 0.4079 1
O O18 2 0.0000 0.1928 0.0485 1
O O19 2 0.0000 0.1973 0.7155 1
O O20 2 0.0000 0.1988 0.3862 1
O O21 2 0.0000 0.3646 0.9216 1
O O22 2 0.0000 0.3686 0.2577 1
O O23 2 0.0000 0.3690 0.5894 1
O O24 2 0.0000 0.6965 0.1150 1
O O25 2 0.0000 0.6967 0.4522 1
O O26 2 0.0000 0.6982 0.7821 1
O O27 2 0.0000 0.8682 0.5783 1
O O28 2 0.0000 0.8688 0.2416 1
O O29 2 0.0000 0.8715 0.9105 1
] | 0.793 | 0.034 | 0.2745 | 0.0402 |
MP | Sr2CoWO6 | data_[Sr4Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7229]
_cell_length_b [5.6789]
_cell_length_c [9.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CoWO6]
_chemical_formula_sum '[Sr4 Co2 W2 O12]'
_cell_volume [259.1811]
_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 4 0.2448 0.5088 0.7486 1
Co Co1 2 0.0000 0.0000 0.5000 1
W W2 2 0.5000 0.0000 0.0000 1
O O3 4 0.2209 0.7315 0.4687 1
O O4 4 0.2385 0.2491 0.4680 1
O O5 4 0.3177 0.5039 0.2578 1
] | 1.527 | 0.001 | 0.3973 | 0.0024 |
MP | Al2TcRh | data_[Al4Tc2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6576]
_cell_length_b [10.5523]
_cell_length_c [14.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2TcRh]
_chemical_formula_sum '[Al4 Tc2 Rh2]'
_cell_volume [1514.8780]
_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
[
Al Al0 4 0.2470 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.019 | 3.277 | 0.0176 | 0.8212 |
MP | Ca6Al3(Si4N9)2 | data_[Ca6Al3Si8N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5863]
_cell_length_b [7.5892]
_cell_length_c [7.6459]
_cell_angle_alpha [81.1078]
_cell_angle_beta [79.6053]
_cell_angle_gamma [80.1387]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca6Al3(Si4N9)2]
_chemical_formula_sum '[Ca6 Al3 Si8 N18]'
_cell_volume [423.1014]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.2550 0.2231 0.5228 1
Ca Ca1 1 0.2793 0.2674 0.9551 1
Ca Ca2 1 0.5675 0.5596 0.8609 1
Ca Ca3 1 0.5951 0.5527 0.2773 1
Ca Ca4 1 0.8240 0.9329 0.2363 1
Ca Ca5 1 0.9373 0.9390 0.6232 1
Al Al6 1 0.2244 0.8915 0.9088 1
Al Al7 1 0.9072 0.5456 0.5704 1
Al Al8 1 0.9559 0.6138 0.9533 1
Si Si9 1 0.1954 0.5870 0.2331 1
Si Si10 1 0.2853 0.6262 0.6104 1
Si Si11 1 0.3058 0.9404 0.2800 1
Si Si12 1 0.5434 0.8894 0.5705 1
Si Si13 1 0.6097 0.9612 0.9416 1
Si Si14 1 0.6411 0.2735 0.6087 1
Si Si15 1 0.8891 0.2271 0.8980 1
Si Si16 1 0.9570 0.2854 0.2808 1
N N17 1 0.0463 0.4511 0.3667 1
N N18 1 0.0640 0.6114 0.7098 1
N N19 1 0.0886 0.0985 0.8117 1
N N20 1 0.0917 0.7303 0.0705 1
N N21 1 0.0937 0.0765 0.3186 1
N N22 1 0.2752 0.7114 0.3773 1
N N23 1 0.3678 0.7823 0.7107 1
N N24 1 0.3787 0.4667 0.1169 1
N N25 1 0.3830 0.9553 0.0468 1
N N26 1 0.4314 0.4186 0.6314 1
N N27 1 0.4629 0.0002 0.3845 1
N N28 1 0.5941 0.0477 0.7053 1
N N29 1 0.7139 0.1163 0.0042 1
N N30 1 0.7257 0.7464 0.9835 1
N N31 1 0.7389 0.7438 0.5151 1
N N32 1 0.7443 0.2634 0.3930 1
N N33 1 0.7955 0.3566 0.7152 1
N N34 1 0.9450 0.3656 0.0491 1
] | 0.055 | 0.066 | 0.0406 | 0.0675 |
MP | Li5Mn2Fe3O10 | data_[Li5Mn2Fe3O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1907]
_cell_length_b [5.2087]
_cell_length_c [7.8055]
_cell_angle_alpha [70.7572]
_cell_angle_beta [71.7338]
_cell_angle_gamma [81.6030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2Fe3O10]
_chemical_formula_sum '[Li5 Mn2 Fe3 O10]'
_cell_volume [188.9890]
_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 0.4851 0.3957 0.2208 1
Li Li1 1 0.4896 0.7729 0.4079 1
Li Li2 1 0.5039 0.6224 0.7845 1
Li Li3 1 0.5149 0.2135 0.5854 1
Li Li4 1 0.9936 0.5020 0.4993 1
Mn Mn5 1 0.0055 0.9001 0.6926 1
Mn Mn6 1 0.9927 0.0966 0.3097 1
Fe Fe7 1 0.0082 0.3066 0.8905 1
Fe Fe8 1 0.5010 0.9965 0.0025 1
Fe Fe9 1 0.9947 0.6865 0.1176 1
O O10 1 0.2193 0.1283 0.4592 1
O O11 1 0.2248 0.9598 0.8434 1
O O12 1 0.2263 0.5735 0.6616 1
O O13 1 0.2263 0.3454 0.0597 1
O O14 1 0.2535 0.7523 0.2329 1
O O15 1 0.7512 0.4636 0.3406 1
O O16 1 0.7695 0.2152 0.7584 1
O O17 1 0.7753 0.8627 0.5531 1
O O18 1 0.7793 0.0505 0.1496 1
O O19 1 0.7851 0.6563 0.9307 1
] | 0.77 | 0.043 | 0.2696 | 0.0483 |
MP | Si3P3Rh | data_[Si3P3Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9210]
_cell_length_b [4.9393]
_cell_length_c [5.5370]
_cell_angle_alpha [108.8116]
_cell_angle_beta [108.1322]
_cell_angle_gamma [95.0577]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P3Rh]
_chemical_formula_sum '[Si3 P3 Rh1]'
_cell_volume [118.3818]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.4033 0.4112 0.6348 1
Si Si1 1 0.5850 0.6012 0.3631 1
Si Si2 1 0.7133 0.1590 0.1594 1
P P3 1 0.1505 0.7071 0.1472 1
P P4 1 0.2933 0.8418 0.8527 1
P P5 1 0.8387 0.2922 0.8431 1
Rh Rh6 1 0.0015 0.0019 0.4997 1
] | 0.66 | 0.013 | 0.2451 | 0.0188 |
MP | Fe2Sb(PO4)3 | data_[Fe12Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 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-3c]
_cell_length_a [8.6900]
_cell_length_b [8.6900]
_cell_length_c [21.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Fe2Sb(PO4)3]
_chemical_formula_sum '[Fe12 Sb6 P18 O72]'
_cell_volume [1430.8114]
_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
[
Fe Fe0 12 0.0000 0.0000 0.1492 1
Sb Sb1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2907 0.2500 1
O O3 36 0.0059 0.1984 0.1913 1
O O4 36 0.0213 0.8358 0.4187 1
] | 2.243 | 0.043 | 0.4808 | 0.0483 |
MP | LiGa(GeSe3)2 | data_[Li4Ga4Ge8Se24]
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
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2587]
_cell_length_b [12.7509]
_cell_length_c [12.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiGa(GeSe3)2]
_chemical_formula_sum '[Li4 Ga4 Ge8 Se24]'
_cell_volume [1124.3392]
_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 0.0561 0.2921 0.4088 1
Ga Ga1 4 0.1271 0.3750 0.0004 1
Ge Ge2 4 0.0061 0.2492 0.7234 1
Ge Ge3 4 0.2852 0.4970 0.2766 1
Se Se4 4 0.0045 0.4233 0.1547 1
Se Se5 4 0.0883 0.0676 0.7594 1
Se Se6 4 0.2808 0.4647 0.4609 1
Se Se7 4 0.3203 0.2147 0.0391 1
Se Se8 4 0.3259 0.3179 0.7384 1
Se Se9 4 0.3480 0.1714 0.3465 1
] | 1.51 | 0.015 | 0.395 | 0.021 |
MP | LiGe2N3 | data_[Li4Ge8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6284]
_cell_length_b [5.5762]
_cell_length_c [5.1017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiGe2N3]
_chemical_formula_sum '[Li4 Ge8 N12]'
_cell_volume [273.9111]
_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 0.3415 0.9883 1
Ge Ge1 8 0.1633 0.1666 0.4927 1
N N2 8 0.1871 0.1485 0.8614 1
N N3 4 0.0000 0.2985 0.3916 1
] | 2.763 | 0.0 | 0.5288 | 0.0 |
MP | Tm2P4O13 | data_[Tm8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9226]
_cell_length_b [6.7414]
_cell_length_c [12.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2P4O13]
_chemical_formula_sum '[Tm8 P16 O52]'
_cell_volume [994.4436]
_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
[
Tm Tm0 8 0.1946 0.4977 0.0506 1
P P1 8 0.0122 0.1508 0.8670 1
P P2 8 0.2336 0.0070 0.6599 1
O O3 8 0.0059 0.3233 0.9420 1
O O4 8 0.0968 0.0058 0.6529 1
O O5 8 0.1134 0.0109 0.8974 1
O O6 8 0.1990 0.4944 0.2220 1
O O7 8 0.2432 0.3172 0.4066 1
O O8 8 0.2490 0.3249 0.9053 1
O O9 4 0.0000 0.2481 0.7500 1
] | 5.574 | 0.046 | 0.7005 | 0.0509 |
MP | Y4C7 | data_[Y16C28]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7164]
_cell_length_b [12.6392]
_cell_length_c [13.8498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y4C7]
_chemical_formula_sum '[Y16 C28]'
_cell_volume [643.0495]
_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 0.1221 0.5395 0.8820 1
Y Y1 4 0.1341 0.6952 0.2890 1
Y Y2 4 0.2630 0.2372 0.9936 1
Y Y3 4 0.3026 0.5148 0.6079 1
C C4 4 0.1649 0.1409 0.8259 1
C C5 4 0.2130 0.6158 0.4491 1
C C6 4 0.2509 0.6112 0.0464 1
C C7 4 0.3015 0.1516 0.7442 1
C C8 4 0.3745 0.1712 0.6534 1
C C9 4 0.4081 0.0838 0.2728 1
C C10 4 0.4179 0.6049 0.1379 1
] | 0.585 | 0.0 | 0.2271 | 0.0 |
MP | Ce6N8O33 | data_[Ce6N8O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2924]
_cell_length_b [10.2167]
_cell_length_c [10.5652]
_cell_angle_alpha [115.9267]
_cell_angle_beta [90.1334]
_cell_angle_gamma [113.7120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce6N8O33]
_chemical_formula_sum '[Ce6 N8 O33]'
_cell_volume [806.3696]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.1562 0.4916 0.6854 1
Ce Ce1 2 0.1591 0.4091 0.3304 1
Ce Ce2 2 0.1948 0.7830 0.5790 1
N N3 2 0.1660 0.3366 0.8605 1
N N4 2 0.3241 0.0783 0.5485 1
N N5 2 0.3635 0.8654 0.1460 1
N N6 2 0.4178 0.3277 0.2076 1
O O7 2 0.0729 0.2812 0.4623 1
O O8 2 0.0909 0.4247 0.8870 1
O O9 2 0.1105 0.7159 0.7561 1
O O10 2 0.1229 0.6202 0.3449 1
O O11 2 0.1636 0.2626 0.9263 1
O O12 2 0.1716 0.9904 0.5199 1
O O13 2 0.2382 0.8806 0.1722 1
O O14 2 0.2438 0.3306 0.7583 1
O O15 2 0.2967 0.6015 0.5471 1
O O16 2 0.3015 0.2249 0.2293 1
O O17 2 0.3619 0.7296 0.1021 1
O O18 2 0.3877 0.1900 0.5208 1
O O19 2 0.4054 0.4523 0.2189 1
O O20 2 0.4095 0.0381 0.6096 1
O O21 2 0.4595 0.6915 0.8220 1
O O22 2 0.4901 0.9860 0.1627 1
O O23 1 0.0000 0.5000 0.5000 1
] | 0.041 | 0.047 | 0.0323 | 0.0518 |
MP | LiScF4 | data_[Li4Sc4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.0576]
_cell_length_b [5.0576]
_cell_length_c [10.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiScF4]
_chemical_formula_sum '[Li4 Sc4 F16]'
_cell_volume [260.3929]
_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 0.0000 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
F F2 16 0.1782 0.2104 0.3305 1
] | 6.114 | 0.033 | 0.7238 | 0.0392 |
MP | Na5LiFe2P2(CO7)2 | data_[Na5Li1Fe2P2C2O14]
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
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 [P1]
_cell_length_a [5.2184]
_cell_length_b [6.6378]
_cell_length_c [8.9582]
_cell_angle_alpha [89.4261]
_cell_angle_beta [88.9065]
_cell_angle_gamma [89.8455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5LiFe2P2(CO7)2]
_chemical_formula_sum '[Na5 Li1 Fe2 P2 C2 O14]'
_cell_volume [310.2285]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2354 0.7577 0.9189 1
Na Na1 1 0.2508 0.4996 0.2607 1
Na Na2 1 0.7484 0.9966 0.7373 1
Na Na3 1 0.7490 0.5029 0.7376 1
Na Na4 1 0.7627 0.2372 0.0830 1
Li Li5 1 0.2287 0.0239 0.2853 1
Fe Fe6 1 0.2183 0.2489 0.6453 1
Fe Fe7 1 0.7836 0.7548 0.3497 1
P P8 1 0.3005 0.7549 0.5804 1
P P9 1 0.7089 0.2466 0.4118 1
C C10 1 0.2723 0.2411 0.9466 1
C C11 1 0.7204 0.7514 0.0586 1
O O12 1 0.0518 0.2463 0.8798 1
O O13 1 0.1760 0.7681 0.4251 1
O O14 1 0.2158 0.5621 0.6696 1
O O15 1 0.2204 0.9366 0.6810 1
O O16 1 0.2824 0.2292 0.0910 1
O O17 1 0.4109 0.2236 0.4290 1
O O18 1 0.4813 0.2482 0.8646 1
O O19 1 0.5181 0.7639 0.1457 1
O O20 1 0.5980 0.7525 0.5610 1
O O21 1 0.6985 0.7468 0.9148 1
O O22 1 0.7697 0.4410 0.3191 1
O O23 1 0.8219 0.0691 0.3180 1
O O24 1 0.8301 0.2524 0.5677 1
O O25 1 0.9462 0.7446 0.1184 1
] | 3.761 | 0.01 | 0.6027 | 0.0152 |
MP | Mg5(SiO3)6 | data_[Mg20Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.4633]
_cell_length_b [27.6213]
_cell_length_c [5.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Mg5(SiO3)6]
_chemical_formula_sum '[Mg20 Si24 O72]'
_cell_volume [1404.3270]
_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 0.0255 0.7500 1
Mg Mg1 4 0.0000 0.0856 0.2500 1
Mg Mg2 4 0.0000 0.1466 0.7500 1
Mg Mg3 4 0.0000 0.2028 0.2500 1
Mg Mg4 4 0.0000 0.2556 0.7500 1
Si Si5 8 0.2044 0.3028 0.4207 1
Si Si6 8 0.2098 0.4721 0.9126 1
Si Si7 8 0.2128 0.3603 0.9235 1
O O8 8 0.0894 0.0858 0.8982 1
O O9 8 0.1147 0.1422 0.4125 1
O O10 8 0.1170 0.0281 0.4121 1
O O11 8 0.1188 0.2525 0.4359 1
O O12 8 0.1218 0.2009 0.9200 1
O O13 8 0.1497 0.3288 0.6867 1
O O14 8 0.1530 0.4998 0.1630 1
O O15 8 0.1536 0.4159 0.9088 1
O O16 8 0.1548 0.3354 0.1795 1
] | 0.128 | 0.072 | 0.0776 | 0.0722 |
MP | NaCr(PS3)2 | data_[Na4Cr4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2419]
_cell_length_b [5.9658]
_cell_length_c [22.4244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCr(PS3)2]
_chemical_formula_sum '[Na4 Cr4 P8 S24]'
_cell_volume [924.9051]
_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 0.3243 0.5776 0.7809 1
Cr Cr1 4 0.0606 0.2484 0.0405 1
P P2 4 0.0371 0.7455 0.6290 1
P P3 4 0.3200 0.7419 0.1098 1
S S4 4 0.0234 0.5888 0.3724 1
S S5 4 0.0509 0.5992 0.2080 1
S S6 4 0.1318 0.0775 0.4512 1
S S7 4 0.2409 0.5777 0.5232 1
S S8 4 0.3701 0.0888 0.5967 1
S S9 4 0.4693 0.1217 0.8220 1
] | 1.148 | 0.016 | 0.3406 | 0.0221 |
MP | In2PO5 | data_[In4P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [5.3261]
_cell_length_b [6.4523]
_cell_length_c [6.9385]
_cell_angle_alpha [107.8086]
_cell_angle_beta [109.2790]
_cell_angle_gamma [95.6348]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2PO5]
_chemical_formula_sum '[In4 P2 O10]'
_cell_volume [208.9597]
_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
[
In In0 2 0.1666 0.6320 0.2711 1
In In1 2 0.4309 0.2130 0.9883 1
P P2 2 0.1660 0.1808 0.3957 1
O O3 2 0.0579 0.9373 0.2251 1
O O4 2 0.0782 0.7334 0.5632 1
O O5 2 0.2441 0.5134 0.9652 1
O O6 2 0.2896 0.3246 0.2890 1
O O7 2 0.3986 0.1940 0.6086 1
] | 2.073 | 0.0 | 0.4631 | 0.0 |
MP | NiH14C3NCl3O2 | data_[Ni4H56C12N4Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9116]
_cell_length_b [7.2214]
_cell_length_c [8.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiH14C3NCl3O2]
_chemical_formula_sum '[Ni4 H56 C12 N4 Cl12 O8]'
_cell_volume [1012.1739]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0163 0.5981 0.6927 1
H H2 8 0.0414 0.5732 0.3013 1
H H3 8 0.1346 0.1257 0.5149 1
H H4 8 0.1909 0.5406 0.2878 1
H H5 8 0.2155 0.5773 0.8137 1
H H6 8 0.2329 0.0866 0.1234 1
H H7 4 0.1286 0.2500 0.2497 1
H H8 4 0.2252 0.2500 0.5483 1
C C9 8 0.2264 0.0800 0.2544 1
C C10 4 0.1683 0.2500 0.4844 1
N N11 4 0.1836 0.2500 0.3070 1
Cl Cl12 4 0.0849 0.7500 0.5022 1
Cl Cl13 4 0.0935 0.2500 0.9321 1
Cl Cl14 4 0.0949 0.7500 0.9928 1
O O15 8 0.0267 0.0410 0.2428 1
] | 3.491 | 0.05 | 0.5846 | 0.0544 |
MP | Li2MnO2F | data_[Li8Mn4O8F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1156]
_cell_length_b [5.2022]
_cell_length_c [9.9156]
_cell_angle_alpha [84.4881]
_cell_angle_beta [78.2327]
_cell_angle_gamma [60.8720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnO2F]
_chemical_formula_sum '[Li8 Mn4 O8 F4]'
_cell_volume [225.6592]
_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 0.0551 0.8542 0.7473 1
Li Li1 2 0.1348 0.1814 0.5048 1
Li Li2 2 0.2993 0.8721 0.9973 1
Li Li3 1 0.0000 0.5000 0.0000 1
Li Li4 1 0.5000 0.5000 0.5000 1
Mn Mn5 2 0.2365 0.5040 0.2477 1
Mn Mn6 2 0.4102 0.1674 0.7496 1
O O7 2 0.0608 0.1735 0.8721 1
O O8 2 0.1287 0.4769 0.6374 1
O O9 2 0.2389 0.7978 0.3582 1
O O10 2 0.3159 0.1643 0.1461 1
F F11 2 0.3791 0.5151 0.8801 1
F F12 2 0.4462 0.8334 0.6131 1
] | 1.126 | 0.09 | 0.3369 | 0.0857 |
MP | KNaAs6(PbO3)8 | data_[K1Na1As6Pb8O24]
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
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2962]
_cell_length_b [10.2962]
_cell_length_c [7.5043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [KNaAs6(PbO3)8]
_chemical_formula_sum '[K1 Na1 As6 Pb8 O24]'
_cell_volume [688.9581]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5142 1
Na Na1 1 0.6667 0.3333 0.9924 1
As As2 3 0.3189 0.2753 0.7501 1
As As3 3 0.3527 0.0602 0.2446 1
Pb Pb4 3 0.0723 0.6646 0.2491 1
Pb Pb5 3 0.0745 0.4075 0.7516 1
Pb Pb6 1 0.0000 0.0000 0.0173 1
Pb Pb7 1 0.6667 0.3333 0.5159 1
O O8 3 0.0267 0.1869 0.2397 1
O O9 3 0.0744 0.7525 0.9318 1
O O10 3 0.0760 0.7490 0.5705 1
O O11 3 0.2363 0.0809 0.7543 1
O O12 3 0.4198 0.0133 0.4303 1
O O13 3 0.4229 0.0075 0.0678 1
O O14 3 0.4367 0.2548 0.2460 1
O O15 3 0.5118 0.3602 0.7510 1
] | 3.46 | 0.0 | 0.5824 | 0.0 |
MP | Ba3CaBi2O9 | data_[Ba12Ca4Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.1681]
_cell_length_b [8.7077]
_cell_length_c [18.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3CaBi2O9]
_chemical_formula_sum '[Ba12 Ca4 Bi8 O36]'
_cell_volume [995.6122]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.2473 0.1696 1
Ba Ba1 4 0.0000 0.2582 0.5000 1
Ca Ca2 4 0.0000 0.5000 0.3340 1
Bi Bi3 4 0.0000 0.0000 0.3324 1
Bi Bi4 2 0.0000 0.0000 0.0000 1
Bi Bi5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0000 0.2384 0.3390 1
O O7 8 0.2398 0.0000 0.0794 1
O O8 8 0.2453 0.0000 0.2543 1
O O9 8 0.2470 0.5000 0.0811 1
O O10 4 0.0000 0.2553 0.0000 1
] | 0.25 | 0.0 | 0.1272 | 0.0 |
MP | BiKrF7 | data_[Bi4Kr4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5788]
_cell_length_b [10.8437]
_cell_length_c [11.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiKrF7]
_chemical_formula_sum '[Bi4 Kr4 F28]'
_cell_volume [693.8316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.4003 0.5105 0.2322 1
Kr Kr1 4 0.0162 0.2321 0.5287 1
F F2 4 0.1002 0.6146 0.2449 1
F F3 4 0.1459 0.6243 0.5184 1
F F4 4 0.1881 0.0679 0.5743 1
F F5 4 0.2552 0.1282 0.8202 1
F F6 4 0.3321 0.6044 0.8075 1
F F7 4 0.4112 0.0913 0.1296 1
F F8 4 0.4952 0.6323 0.1106 1
] | 2.385 | 0.0 | 0.4947 | 0.0 |
MP | CdSbRh2 | data_[Cd2Sb2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2680]
_cell_length_b [10.8577]
_cell_length_c [15.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdSbRh2]
_chemical_formula_sum '[Cd2 Sb2 Rh4]'
_cell_volume [1726.6823]
_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 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2311 0.5000 0.5000 1
] | 0.066 | 2.235 | 0.0468 | 0.6923 |
MP | NaSmCu2F8 | data_[Na2Sm2Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [5.4956]
_cell_length_b [5.4956]
_cell_length_c [10.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [NaSmCu2F8]
_chemical_formula_sum '[Na2 Sm2 Cu4 F16]'
_cell_volume [316.3005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
F F3 16 0.1686 0.6864 0.8770 1
] | 0.774 | 0.0 | 0.2705 | 0.0 |
MP | ErCrO4 | data_[Er4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1583]
_cell_length_b [7.1583]
_cell_length_c [6.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ErCrO4]
_chemical_formula_sum '[Er4 Cr4 O16]'
_cell_volume [320.5473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1851 0.8239 1
] | 0.3 | 0.0 | 0.1447 | 0.0 |
MP | NaYF4 | data_[Na3Y3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0596]
_cell_length_b [7.0214]
_cell_length_c [7.0274]
_cell_angle_alpha [61.2925]
_cell_angle_beta [64.5288]
_cell_angle_gamma [64.4952]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na3 Y3 F12]'
_cell_volume [227.0816]
_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 0.3326 0.9224 0.4121 1
Na Na1 1 0.6636 0.4885 0.1948 1
Na Na2 1 0.6666 0.9727 0.6791 1
Y Y3 1 0.0013 0.4989 0.4995 1
Y Y4 1 0.3342 0.4199 0.9119 1
Y Y5 1 0.9982 0.9970 0.0046 1
F F6 1 0.0497 0.7789 0.8164 1
F F7 1 0.0555 0.3188 0.2738 1
F F8 1 0.2515 0.1291 0.6336 1
F F9 1 0.2768 0.6295 0.1266 1
F F10 1 0.3548 0.0468 0.0044 1
F F11 1 0.3564 0.5078 0.5402 1
F F12 1 0.5955 0.2031 0.1520 1
F F13 1 0.5965 0.6570 0.6969 1
F F14 1 0.7544 0.2347 0.7328 1
F F15 1 0.7613 0.7394 0.2429 1
F F16 1 0.9748 0.8788 0.3817 1
F F17 1 0.9763 0.3877 0.8858 1
] | 7.205 | 0.0 | 0.7657 | 0.0 |
MP | BaNb6Bi6Pb2O27 | data_[Ba2Nb12Bi12Pb4O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9597]
_cell_length_b [3.9597]
_cell_length_c [76.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaNb6Bi6Pb2O27]
_chemical_formula_sum '[Ba2 Nb12 Bi12 Pb4 O54]'
_cell_volume [1198.5381]
_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 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.1375 1
Nb Nb2 4 0.0000 0.0000 0.1958 1
Nb Nb3 4 0.0000 0.0000 0.4704 1
Bi Bi4 4 0.0000 0.0000 0.0672 1
Bi Bi5 4 0.0000 0.0000 0.2662 1
Bi Bi6 4 0.0000 0.0000 0.4004 1
Pb Pb7 4 0.0000 0.0000 0.3333 1
O O8 8 0.0000 0.5000 0.0266 1
O O9 8 0.0000 0.5000 0.0834 1
O O10 8 0.0000 0.5000 0.1405 1
O O11 8 0.0000 0.5000 0.1928 1
O O12 4 0.0000 0.0000 0.1125 1
O O13 4 0.0000 0.0000 0.1666 1
O O14 4 0.0000 0.0000 0.2208 1
O O15 4 0.0000 0.0000 0.4455 1
O O16 4 0.0000 0.5000 0.2500 1
O O17 2 0.0000 0.0000 0.5000 1
] | 0.91 | 0.042 | 0.298 | 0.0474 |
MP | CoH3S2N5O6 | data_[Co4H12S8N20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5004]
_cell_length_b [12.5642]
_cell_length_c [18.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CoH3S2N5O6]
_chemical_formula_sum '[Co4 H12 S8 N20 O24]'
_cell_volume [1698.0373]
_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
[
Co Co0 4 0.0174 0.8534 0.6465 1
H H1 4 0.0095 0.9257 0.8651 1
H H2 4 0.0251 0.3186 0.2396 1
H H3 4 0.0510 0.2487 0.4390 1
S S4 4 0.0048 0.1619 0.6566 1
S S5 4 0.0891 0.0457 0.0398 1
N N6 4 0.0282 0.4141 0.9321 1
N N7 4 0.0834 0.5164 0.1276 1
N N8 4 0.0918 0.7323 0.6273 1
N N9 4 0.1618 0.3460 0.8032 1
N N10 4 0.1727 0.9175 0.6913 1
O O11 4 0.0240 0.5218 0.3982 1
O O12 4 0.0835 0.6728 0.9137 1
O O13 4 0.0950 0.6304 0.7791 1
O O14 4 0.0964 0.1522 0.0109 1
O O15 4 0.1924 0.1827 0.6629 1
O O16 4 0.1941 0.9633 0.0060 1
] | 0.386 | 1.895 | 0.1724 | 0.6394 |
MP | Sr3TaGa3(SiO7)2 | data_[Sr3Ta1Ga3Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.4122]
_cell_length_b [8.4122]
_cell_length_c [5.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Sr3TaGa3(SiO7)2]
_chemical_formula_sum '[Sr3 Ta1 Ga3 Si2 O14]'
_cell_volume [314.3580]
_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 3 0.0000 0.4262 0.0000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.7441 0.5000 1
Si Si3 2 0.3333 0.6667 0.5353 1
O O4 6 0.0964 0.2217 0.2301 1
O O5 6 0.1658 0.6897 0.6699 1
O O6 2 0.3333 0.6667 0.2212 1
] | 3.854 | 0.0 | 0.6086 | 0.0 |
MP | Na4Al3Si3HO13 | data_[Na24Al18Si18H6O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.5308]
_cell_length_b [12.5308]
_cell_length_c [15.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na4Al3Si3HO13]
_chemical_formula_sum '[Na24 Al18 Si18 H6 O78]'
_cell_volume [2067.7623]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.2180 0.1089 0.9509 1
Na Na1 6 0.0000 0.0000 0.1497 1
Al Al2 18 0.0842 0.4169 0.4172 1
Si Si3 18 0.0843 0.4175 0.9173 1
H H4 6 0.0000 0.0000 0.4254 1
O O5 18 0.0029 0.2892 0.8619 1
O O6 18 0.0479 0.5190 0.8819 1
O O7 18 0.0522 0.3849 0.0218 1
O O8 18 0.1895 0.0895 0.2369 1
O O9 6 0.0000 0.0000 0.4895 1
] | 4.056 | 0.0 | 0.6212 | 0.0 |
MP | Na3NbO4 | data_[Na24Nb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [11.2674]
_cell_length_b [13.1828]
_cell_length_c [5.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3NbO4]
_chemical_formula_sum '[Na24 Nb8 O32]'
_cell_volume [815.4764]
_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 0.2445 0.1260 0.5210 1
Na Na1 4 0.0000 0.2591 0.5000 1
Na Na2 4 0.0000 0.3761 0.0000 1
Na Na3 4 0.2500 0.2500 0.0000 1
Na Na4 2 0.0000 0.0000 0.5000 1
Na Na5 2 0.0000 0.5000 0.5000 1
Nb Nb6 4 0.0000 0.1337 0.0000 1
Nb Nb7 4 0.2393 0.5000 0.9673 1
O O8 8 0.1036 0.2288 0.2268 1
O O9 8 0.1201 0.1118 0.8104 1
O O10 8 0.1456 0.3918 0.7660 1
O O11 4 0.1128 0.0000 0.1985 1
O O12 4 0.1557 0.5000 0.2053 1
] | 3.769 | 0.0 | 0.6032 | 0.0 |
MP | Gd2W2O9 | data_[Gd8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7172]
_cell_length_b [9.8296]
_cell_length_c [9.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2W2O9]
_chemical_formula_sum '[Gd8 W8 O36]'
_cell_volume [669.2584]
_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
[
Gd Gd0 4 0.2269 0.5560 0.1544 1
Gd Gd1 4 0.2889 0.5500 0.5709 1
W W2 4 0.0709 0.2485 0.2372 1
W W3 4 0.4256 0.2275 0.5361 1
O O4 4 0.0059 0.6160 0.9063 1
O O5 4 0.0569 0.5887 0.3493 1
O O6 4 0.1046 0.7183 0.6644 1
O O7 4 0.2271 0.1185 0.4198 1
O O8 4 0.2586 0.1821 0.1390 1
O O9 4 0.2683 0.1352 0.8610 1
O O10 4 0.4033 0.7045 0.0670 1
O O11 4 0.4412 0.6030 0.3908 1
O O12 4 0.4960 0.5938 0.8181 1
] | 2.844 | 0.015 | 0.5356 | 0.021 |
MP | Sb2Te2Se | data_[Sb6Te6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2409]
_cell_length_b [4.2409]
_cell_length_c [31.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te2Se]
_chemical_formula_sum '[Sb6 Te6 Se3]'
_cell_volume [485.9321]
_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
[
Sb Sb0 6 0.0000 0.0000 0.1091 1
Te Te1 6 0.0000 0.0000 0.2802 1
Se Se2 3 -0.0000 -0.0000 0.5000 1
] | 0.131 | 0.0 | 0.079 | 0.0 |
MP | Tb5AgS8 | data_[Tb10Ag2S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.3457]
_cell_length_b [8.3457]
_cell_length_c [8.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tb5AgS8]
_chemical_formula_sum '[Tb10 Ag2 S16]'
_cell_volume [584.7195]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1336 0.7476 0.6311 1
Tb Tb1 2 0.0000 0.5000 0.2500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
S S3 8 0.0698 0.6780 0.9496 1
S S4 8 0.0742 0.8149 0.3168 1
] | 1.817 | 0.032 | 0.4342 | 0.0383 |
MP | Zr4Cd(PO4)6 | data_[Zr12Cd3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
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 [8.9897]
_cell_length_b [8.9897]
_cell_length_c [22.4948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr4Cd(PO4)6]
_chemical_formula_sum '[Zr12 Cd3 P18 O72]'
_cell_volume [1574.3586]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1365 1
Zr Zr1 6 0.0000 0.0000 0.3518 1
Cd Cd2 3 -0.0000 0.0000 0.5000 1
P P3 18 0.0100 0.2933 0.2465 1
O O4 18 0.0085 0.1963 0.3038 1
O O5 18 0.0225 0.2005 0.1915 1
O O6 18 0.0243 0.2056 0.9132 1
O O7 18 0.0270 0.8386 0.4192 1
] | 3.753 | 0.0 | 0.6021 | 0.0 |
MP | GaHO2 | data_[Ga16H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.0993]
_cell_length_b [9.6984]
_cell_length_c [7.7314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [GaHO2]
_chemical_formula_sum '[Ga16 H16 O32]'
_cell_volume [532.3179]
_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
[
Ga Ga0 8 0.0000 0.0000 0.1673 1
Ga Ga1 8 0.0000 0.0000 0.5636 1
H H2 16 0.1230 0.2098 0.0906 1
O O3 16 0.0023 0.3653 0.8653 1
O O4 16 0.1233 0.1358 0.0049 1
] | 1.511 | 0.24 | 0.3952 | 0.1781 |
MP | Na4Ce(As2O7)2 | data_[Na16Ce4As16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [11.0011]
_cell_length_b [11.0011]
_cell_length_c [10.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Na4Ce(As2O7)2]
_chemical_formula_sum '[Na16 Ce4 As16 O56]'
_cell_volume [1260.3523]
_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 0.0749 0.1489 0.6044 1
Ce Ce1 4 0.0000 0.5000 0.0693 1
As As2 16 0.1006 0.2736 0.3227 1
O O3 16 0.0115 0.3215 0.1975 1
O O4 16 0.0527 0.1383 0.3811 1
O O5 16 0.1256 0.3669 0.9430 1
O O6 8 0.2498 0.2498 0.7500 1
] | 1.542 | 0.0 | 0.3994 | 0.0 |
MP | RbPbBr3 | data_[Rb2Pb2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4592]
_cell_length_b [8.4692]
_cell_length_c [5.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbPbBr3]
_chemical_formula_sum '[Rb2 Pb2 Br6]'
_cell_volume [428.4516]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0030 0.0000 0.0002 1
Pb Pb1 2 0.0053 0.5000 0.5164 1
Br Br2 4 0.2534 0.2506 0.5147 1
Br Br3 2 0.4914 0.0000 0.0158 1
] | 1.751 | 0.039 | 0.4262 | 0.0447 |
MP | Mn4OF8 | data_[Mn16O4F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5412]
_cell_length_b [5.4174]
_cell_length_c [15.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn4OF8]
_chemical_formula_sum '[Mn16 O4 F32]'
_cell_volume [775.0265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1653 0.4892 0.3196 1
Mn Mn1 4 0.1720 0.4700 0.5334 1
Mn Mn2 4 0.3239 0.0081 0.6783 1
Mn Mn3 4 0.3380 0.0045 0.9861 1
O O4 4 0.3245 0.2334 0.5789 1
F F5 4 0.0255 0.4125 0.9274 1
F F6 4 0.1844 0.2091 0.7415 1
F F7 4 0.1975 0.1860 0.0875 1
F F8 4 0.1990 0.1990 0.4199 1
F F9 4 0.2989 0.3159 0.9234 1
F F10 4 0.3100 0.2711 0.2542 1
F F11 4 0.4765 0.1618 0.0733 1
F F12 4 0.4940 0.1277 0.7418 1
] | 0.733 | 0.078 | 0.2616 | 0.0768 |
MP | Rb3BS3 | data_[Rb12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5323]
_cell_length_b [6.4696]
_cell_length_c [13.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3BS3]
_chemical_formula_sum '[Rb12 B4 S12]'
_cell_volume [873.3750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0277 0.2139 0.3589 1
Rb Rb1 4 0.2521 0.6431 0.4920 1
Rb Rb2 4 0.4051 0.0624 0.3042 1
B B3 4 0.2341 0.1170 0.6277 1
S S4 4 0.0911 0.2155 0.1222 1
S S5 4 0.2857 0.5756 0.2327 1
S S6 4 0.3303 0.1470 0.5304 1
] | 2.546 | 0.0 | 0.5098 | 0.0 |
MP | Li2VF7 | data_[Li8V4F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9735]
_cell_length_b [7.0480]
_cell_length_c [10.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2VF7]
_chemical_formula_sum '[Li8 V4 F28]'
_cell_volume [501.2373]
_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 0.1308 0.2500 0.7489 1
Li Li1 4 0.1691 0.7500 0.0008 1
V V2 4 0.1948 0.7500 0.5586 1
F F3 8 0.1289 0.5699 0.6733 1
F F4 8 0.2361 0.0676 0.9394 1
F F5 4 0.0463 0.2500 0.5140 1
F F6 4 0.0570 0.2500 0.1138 1
F F7 4 0.1169 0.7500 0.1774 1
] | 1.734 | 0.063 | 0.4241 | 0.0651 |
MP | ThMo2O11 | data_[Th4Mo8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7761]
_cell_length_b [10.2925]
_cell_length_c [9.8808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThMo2O11]
_chemical_formula_sum '[Th4 Mo8 O44]'
_cell_volume [892.4861]
_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
[
Th Th0 4 0.3116 0.5399 0.2233 1
Mo Mo1 4 0.2438 0.5887 0.8070 1
Mo Mo2 4 0.4075 0.2227 0.9966 1
O O3 4 0.0078 0.7153 0.4885 1
O O4 4 0.0369 0.0491 0.6774 1
O O5 4 0.0745 0.6123 0.4692 1
O O6 4 0.1421 0.0418 0.2232 1
O O7 4 0.2018 0.7497 0.2421 1
O O8 4 0.2470 0.5753 0.9902 1
O O9 4 0.2872 0.1062 0.9082 1
O O10 4 0.3068 0.1761 0.6131 1
O O11 4 0.4364 0.5612 0.7563 1
O O12 4 0.4393 0.6446 0.4143 1
O O13 4 0.4897 0.1702 0.3750 1
] | 0.367 | 0.489 | 0.1665 | 0.2914 |
MP | AsRuSe | data_[As4Ru4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1509]
_cell_length_b [6.1338]
_cell_length_c [6.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsRuSe]
_chemical_formula_sum '[As4 Ru4 Se4]'
_cell_volume [216.8345]
_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
[
As As0 4 0.3556 0.1322 0.6210 1
Ru Ru1 4 0.2248 0.0027 0.2060 1
Se Se2 4 0.1600 0.6290 0.3137 1
] | 0.734 | 0.003 | 0.2618 | 0.0058 |
MP | AgC4(BrO)2 | data_[Ag4C16Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8277]
_cell_length_b [5.8179]
_cell_length_c [13.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgC4(BrO)2]
_chemical_formula_sum '[Ag4 C16 Br8 O8]'
_cell_volume [634.9255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4219 0.7132 0.9960 1
C C1 4 0.0371 0.6593 0.5919 1
C C2 4 0.1225 0.1301 0.0007 1
C C3 4 0.1570 0.5276 0.5928 1
C C4 4 0.2558 0.2383 0.5002 1
Br Br5 4 0.0897 0.6206 0.2146 1
Br Br6 4 0.3712 0.5533 0.7227 1
O O7 4 0.2657 0.0258 0.5234 1
O O8 4 0.3451 0.1448 0.9754 1
] | 2.578 | 0.298 | 0.5127 | 0.2078 |
MP | Sb6S2O15 | data_[Sb24S8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [12.4130]
_cell_length_b [19.1679]
_cell_length_c [5.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [Sb6S2O15]
_chemical_formula_sum '[Sb24 S8 O60]'
_cell_volume [1418.9875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0889 0.2082 0.6248 1
Sb Sb1 8 0.1080 0.0653 0.9902 1
Sb Sb2 8 0.1908 0.4338 0.6034 1
S S3 8 0.1301 0.3453 0.1627 1
O O4 8 0.0080 0.1641 0.8925 1
O O5 8 0.0575 0.2846 0.2177 1
O O6 8 0.0725 0.4122 0.1708 1
O O7 8 0.1540 0.1032 0.6712 1
O O8 8 0.1854 0.3331 0.9467 1
O O9 8 0.2158 0.3460 0.3498 1
O O10 8 0.2400 0.0011 0.8796 1
O O11 4 0.0000 0.0000 0.3414 1
] | 3.27 | 0.0 | 0.5688 | 0.0 |
MP | Zr6CoI14 | data_[Zr24Co4I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2715]
_cell_length_b [14.9614]
_cell_length_c [13.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr6CoI14]
_chemical_formula_sum '[Zr24 Co4 I56]'
_cell_volume [3250.6247]
_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
[
Zr Zr0 16 0.1109 0.0657 0.1135 1
Zr Zr1 8 0.0000 0.1378 0.8986 1
Co Co2 4 0.0000 0.0000 0.0000 1
I I3 16 0.1232 0.2372 0.0095 1
I I4 16 0.1243 0.0894 0.7545 1
I I5 8 0.0000 0.1509 0.2618 1
I I6 8 0.2499 0.0000 0.0000 1
I I7 8 0.2500 0.1467 0.2500 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | Ba2MgO3 | data_[Ba16Mg8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0011]
_cell_length_b [11.5757]
_cell_length_c [12.7414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2MgO3]
_chemical_formula_sum '[Ba16 Mg8 O24]'
_cell_volume [883.9941]
_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
[
Ba Ba0 8 0.2378 0.2071 0.8502 1
Ba Ba1 8 0.2398 0.1082 0.4249 1
Mg Mg2 8 0.2343 0.5038 0.8340 1
O O3 8 0.1764 0.3287 0.3674 1
O O4 8 0.2188 0.9012 0.5375 1
O O5 4 0.0000 0.0020 0.7500 1
O O6 4 0.0000 0.4126 0.7500 1
] | 3.631 | 0.03 | 0.5941 | 0.0364 |
MP | Nd8AlSi3(NO5)3 | data_[Nd16Al2Si6N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7931]
_cell_length_b [10.6819]
_cell_length_c [11.2848]
_cell_angle_alpha [64.7225]
_cell_angle_beta [88.6251]
_cell_angle_gamma [86.8258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd8AlSi3(NO5)3]
_chemical_formula_sum '[Nd16 Al2 Si6 N6 O30]'
_cell_volume [956.9912]
_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
[
Nd Nd0 1 0.0570 0.2338 0.8202 1
Nd Nd1 1 0.1250 0.9695 0.3554 1
Nd Nd2 1 0.1250 0.5982 0.9779 1
Nd Nd3 1 0.3073 0.9283 0.9195 1
Nd Nd4 1 0.4133 0.6386 0.4691 1
Nd Nd5 1 0.4356 0.4189 0.8193 1
Nd Nd6 1 0.4375 0.3279 0.2146 1
Nd Nd7 1 0.5466 0.8384 0.6628 1
Nd Nd8 1 0.5546 0.0509 0.1314 1
Nd Nd9 1 0.5778 0.2278 0.5923 1
Nd Nd10 1 0.6506 0.6686 0.0087 1
Nd Nd11 1 0.8189 0.3343 0.0620 1
Nd Nd12 1 0.9326 0.6022 0.5686 1
Nd Nd13 1 0.9405 0.7345 0.1929 1
Nd Nd14 1 0.9598 0.9824 0.6666 1
Nd Nd15 1 0.9830 0.3606 0.3484 1
Al Al16 1 0.2137 0.7472 0.6484 1
Al Al17 1 0.7958 0.9690 0.9232 1
Si Si18 1 0.2083 0.2300 0.0421 1
Si Si19 1 0.2912 0.0946 0.5489 1
Si Si20 1 0.2917 0.6091 0.2177 1
Si Si21 1 0.7172 0.2550 0.8239 1
Si Si22 1 0.7596 0.8755 0.4146 1
Si Si23 1 0.7627 0.1637 0.3456 1
N N24 1 0.1816 0.7386 0.0894 1
N N25 1 0.2741 0.9368 0.5464 1
N N26 1 0.3013 0.1218 0.1933 1
N N27 1 0.6656 0.0322 0.3362 1
N N28 1 0.7019 0.3304 0.2519 1
N N29 1 0.8162 0.1337 0.9534 1
O O30 1 0.0797 0.0296 0.8219 1
O O31 1 0.1061 0.7746 0.7719 1
O O32 1 0.1062 0.5514 0.7509 1
O O33 1 0.1188 0.1740 0.5292 1
O O34 1 0.1621 0.7275 0.5007 1
O O35 1 0.1712 0.4528 0.6960 1
O O36 1 0.2009 0.4577 0.2386 1
O O37 1 0.2720 0.3882 0.0121 1
O O38 1 0.3069 0.1819 0.9308 1
O O39 1 0.3088 0.9737 0.2039 1
O O40 1 0.3855 0.0698 0.6859 1
O O41 1 0.4000 0.6583 0.6786 1
O O42 1 0.4103 0.2019 0.4417 1
O O43 1 0.4513 0.5712 0.1460 1
O O44 1 0.4589 0.7844 0.8622 1
O O45 1 0.4794 0.4256 0.6011 1
O O46 1 0.5728 0.2841 0.0408 1
O O47 1 0.5916 0.9030 0.0173 1
O O48 1 0.6474 0.7429 0.4675 1
O O49 1 0.6559 0.8147 0.1530 1
O O50 1 0.6577 0.5191 0.8910 1
O O51 1 0.7288 0.6510 0.8000 1
O O52 1 0.7293 0.0402 0.7541 1
O O53 1 0.7930 0.1570 0.4936 1
O O54 1 0.8333 0.3655 0.7115 1
O O55 1 0.8466 0.8556 0.5526 1
O O56 1 0.9045 0.8468 0.3297 1
O O57 1 0.9045 0.5414 0.0925 1
O O58 1 0.9279 0.5424 0.3949 1
O O59 1 0.9427 0.1607 0.2852 1
] | 1.062 | 0.658 | 0.3259 | 0.3529 |
MP | K6HgS4 | data_[K12Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.1028]
_cell_length_b [10.1028]
_cell_length_c [7.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6HgS4]
_chemical_formula_sum '[K12 Hg2 S8]'
_cell_volume [688.8302]
_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 6 0.0606 0.5303 0.1239 1
K K1 6 0.1486 0.2973 0.7916 1
Hg Hg2 2 0.3333 0.6667 0.5026 1
S S3 6 0.1895 0.3790 0.3981 1
S S4 2 0.3333 0.6667 0.8446 1
] | 1.716 | 0.0 | 0.4219 | 0.0 |
MP | MnSb3XeF23 | data_[Mn4Sb12Xe4F92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3574]
_cell_length_b [10.8382]
_cell_length_c [19.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnSb3XeF23]
_chemical_formula_sum '[Mn4 Sb12 Xe4 F92]'
_cell_volume [1965.1138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
Sb Sb2 4 0.2113 0.2048 0.0062 1
Sb Sb3 4 0.2136 0.0019 0.7542 1
Sb Sb4 4 0.3148 0.6997 0.0160 1
Xe Xe5 4 0.2007 0.5517 0.7444 1
F F6 4 0.0309 0.0352 0.7362 1
F F7 4 0.0575 0.1788 0.4821 1
F F8 4 0.0629 0.0739 0.1678 1
F F9 4 0.0882 0.1462 0.8925 1
F F10 4 0.1231 0.0228 0.6342 1
F F11 4 0.1350 0.0832 0.0394 1
F F12 4 0.1590 0.6688 0.2352 1
F F13 4 0.1743 0.5774 0.0032 1
F F14 4 0.1767 0.6738 0.4837 1
F F15 4 0.1953 0.6278 0.6518 1
F F16 4 0.2397 0.6792 0.9002 1
F F17 4 0.2463 0.0559 0.3371 1
F F18 4 0.2558 0.1725 0.7726 1
F F19 4 0.2848 0.1760 0.4694 1
F F20 4 0.3054 0.5217 0.3745 1
F F21 4 0.3288 0.2324 0.6171 1
F F22 4 0.3361 0.0581 0.2436 1
F F23 4 0.3644 0.0901 0.0282 1
F F24 4 0.3798 0.6440 0.8213 1
F F25 4 0.3865 0.7202 0.1301 1
F F26 4 0.3918 0.5363 0.2721 1
F F27 4 0.4497 0.5727 0.0447 1
F F28 4 0.4516 0.6751 0.5273 1
] | 0.848 | 0.117 | 0.2858 | 0.1046 |
MP | BaLa2Fe2O5F4 | data_[Ba2La4Fe4O10F8]
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
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 [Imm2]
_cell_length_a [4.0225]
_cell_length_b [22.3951]
_cell_length_c [4.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaLa2Fe2O5F4]
_chemical_formula_sum '[Ba2 La4 Fe4 O10 F8]'
_cell_volume [362.7813]
_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 0.5000 0.9918 1
La La1 4 0.0000 0.3233 0.0047 1
Fe Fe2 4 0.0000 0.0881 0.9921 1
O O3 4 0.0000 0.1007 0.4879 1
O O4 4 0.0000 0.3987 0.4908 1
O O5 2 0.0000 0.0000 0.9894 1
F F6 4 0.0000 0.1791 0.9700 1
F F7 4 0.0000 0.2500 0.4810 1
] | 0.477 | 0.145 | 0.1988 | 0.123 |
MP | NaErGeO4 | data_[Na4Er4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4394]
_cell_length_b [6.4584]
_cell_length_c [5.3133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaErGeO4]
_chemical_formula_sum '[Na4 Er4 Ge4 O16]'
_cell_volume [392.5433]
_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 0.0000 0.5000 1
Er Er1 4 0.2229 0.7500 0.0053 1
Ge Ge2 4 0.0981 0.2500 0.9474 1
O O3 8 0.1755 0.0414 0.7922 1
O O4 4 0.0460 0.7500 0.1707 1
O O5 4 0.1118 0.2500 0.2747 1
] | 3.618 | 0.0 | 0.5932 | 0.0 |
MP | RbPHO3F | data_[Rb8P8H8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4594]
_cell_length_b [8.3707]
_cell_length_c [14.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbPHO3F]
_chemical_formula_sum '[Rb8 P8 H8 O24 F8]'
_cell_volume [914.2962]
_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
[
Rb Rb0 2 0.0746 0.1353 0.5894 1
Rb Rb1 2 0.1529 0.8758 0.1608 1
Rb Rb2 2 0.3222 0.3624 0.3406 1
Rb Rb3 2 0.4112 0.6181 0.9103 1
P P4 2 0.1206 0.3550 0.0856 1
P P5 2 0.1674 0.6559 0.6568 1
P P6 2 0.3452 0.1576 0.8379 1
P P7 2 0.4150 0.8444 0.4078 1
H H8 2 0.0052 0.5466 0.1707 1
H H9 2 0.2458 0.4475 0.5755 1
H H10 2 0.2657 0.9611 0.9194 1
H H11 2 0.4925 0.0506 0.3249 1
O O12 2 0.0542 0.7988 0.6259 1
O O13 2 0.1159 0.4770 0.1683 1
O O14 2 0.1331 0.5165 0.5837 1
O O15 2 0.1440 0.1743 0.8055 1
O O16 2 0.1532 0.4324 0.9989 1
O O17 2 0.2209 0.2083 0.1223 1
O O18 2 0.3007 0.7013 0.3787 1
O O19 2 0.3677 0.6725 0.6935 1
O O20 2 0.3786 0.0182 0.9140 1
O O21 2 0.3805 0.9819 0.3334 1
O O22 2 0.3838 0.3268 0.5569 1
O O23 2 0.4664 0.2955 0.8675 1
F F24 2 0.0813 0.5800 0.7411 1
F F25 2 0.1003 0.8088 0.9341 1
F F26 2 0.3325 0.9235 0.4920 1
F F27 2 0.4249 0.0740 0.7547 1
] | 4.941 | 0.024 | 0.6702 | 0.0305 |
MP | CsAlSiO4 | data_[Cs4Al4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.1299]
_cell_length_b [9.5446]
_cell_length_c [5.4905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsAlSiO4]
_chemical_formula_sum '[Cs4 Al4 Si4 O16]'
_cell_volume [478.4459]
_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 0.0014 0.6961 0.9943 1
Al Al1 4 0.1776 0.9077 0.4991 1
Si Si2 4 0.1907 0.0789 0.9997 1
O O3 4 0.0132 0.0943 0.9990 1
O O4 4 0.2354 0.7335 0.5252 1
O O5 4 0.2472 0.9820 0.2288 1
O O6 4 0.2476 0.0045 0.7471 1
] | 4.467 | 0.0 | 0.645 | 0.0 |
MP | Ce(WO4)2 | data_[Ce8W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7608]
_cell_length_b [14.5536]
_cell_length_c [10.3507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ce(WO4)2]
_chemical_formula_sum '[Ce8 W16 O64]'
_cell_volume [1470.3622]
_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 8 0.2268 0.6120 0.4653 1
W W1 8 0.0066 0.0587 0.7261 1
W W2 8 0.1849 0.1483 0.1037 1
O O3 8 0.0001 0.1494 0.0837 1
O O4 8 0.0849 0.0331 0.3538 1
O O5 8 0.0925 0.1331 0.6069 1
O O6 8 0.1103 0.6236 0.6733 1
O O7 8 0.1283 0.0084 0.8370 1
O O8 8 0.2364 0.1797 0.2659 1
O O9 8 0.2365 0.7281 0.9915 1
O O10 8 0.2493 0.0335 0.0735 1
] | 1.469 | 0.113 | 0.3894 | 0.1019 |
MP | KZrVF7 | data_[K4Zr4V4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [11.3495]
_cell_length_b [8.0762]
_cell_length_c [6.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [KZrVF7]
_chemical_formula_sum '[K4 Zr4 V4 F28]'
_cell_volume [606.3440]
_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 0.2500 0.0000 0.7366 1
Zr Zr1 4 0.0932 0.7500 0.2500 1
V V2 4 0.0977 0.2500 0.2500 1
F F3 8 0.0435 0.6944 0.5512 1
F F4 8 0.1021 0.5041 0.1676 1
F F5 8 0.2496 0.7118 0.4307 1
F F6 4 0.0859 0.2500 0.7500 1
] | 2.449 | 0.0 | 0.5008 | 0.0 |
MP | TbCl3 | data_[Tb2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5103]
_cell_length_b [7.5103]
_cell_length_c [4.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TbCl3]
_chemical_formula_sum '[Tb2 Cl6]'
_cell_volume [196.7994]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0911 0.3945 0.7500 1
] | 4.102 | 0.007 | 0.6239 | 0.0115 |
MP | Th(SiO)2 | data_[Th8Si16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.7356]
_cell_length_b [10.7356]
_cell_length_c [15.4073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Th(SiO)2]
_chemical_formula_sum '[Th8 Si16 O16]'
_cell_volume [1775.7317]
_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
[
Th Th0 8 0.0000 0.2500 0.1250 1
Si Si1 16 0.0000 0.1259 0.9461 1
O O2 16 0.0000 0.2255 0.2629 1
] | 0.627 | 0.963 | 0.2373 | 0.4444 |
MP | CsY(BH4)4 | data_[Cs4Y4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.6692]
_cell_length_b [7.6692]
_cell_length_c [18.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CsY(BH4)4]
_chemical_formula_sum '[Cs4 Y4 B16 H64]'
_cell_volume [1110.7472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.0000 0.5000 1
B B2 16 0.1155 0.2491 0.4285 1
H H3 16 0.0043 0.3272 0.8529 1
H H4 16 0.0574 0.2997 0.4861 1
H H5 16 0.1306 0.1717 0.1447 1
H H6 16 0.1405 0.2691 0.6904 1
] | 5.704 | 0.001 | 0.7063 | 0.0024 |
MP | Li3Mn3(PO4)4 | data_[Li6Mn6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1424]
_cell_length_b [11.5750]
_cell_length_c [8.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Mn3(PO4)4]
_chemical_formula_sum '[Li6 Mn6 P8 O32]'
_cell_volume [588.6889]
_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 0.1291 0.8975 0.9436 1
Li Li1 2 0.1359 0.1974 0.6476 1
Li Li2 2 0.3693 0.1052 0.0478 1
Mn Mn3 2 0.0764 0.5843 0.7192 1
Mn Mn4 2 0.3645 0.8103 0.3417 1
Mn Mn5 2 0.4130 0.4119 0.2782 1
P P6 2 0.0672 0.9163 0.5941 1
P P7 2 0.1356 0.6292 0.0831 1
P P8 2 0.3741 0.3711 0.9114 1
P P9 2 0.4485 0.0846 0.3982 1
O O10 2 0.0074 0.0368 0.5147 1
O O11 2 0.0808 0.0671 0.9125 1
O O12 2 0.1063 0.8236 0.4683 1
O O13 2 0.1176 0.3733 0.3164 1
O O14 2 0.1328 0.7353 0.1994 1
O O15 2 0.1393 0.6837 0.9128 1
O O16 2 0.1571 0.4363 0.8535 1
O O17 2 0.2322 0.0799 0.2720 1
O O18 2 0.2758 0.9228 0.7289 1
O O19 2 0.3456 0.5586 0.1427 1
O O20 2 0.3619 0.3111 0.0775 1
O O21 2 0.3757 0.6156 0.7036 1
O O22 2 0.3927 0.2753 0.7803 1
O O23 2 0.4104 0.9377 0.0822 1
O O24 2 0.4381 0.1767 0.5251 1
O O25 2 0.4960 0.9584 0.4767 1
] | 0.41 | 0.048 | 0.1796 | 0.0526 |
MP | Li5BiO5 | data_[Li10Bi2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0004]
_cell_length_b [4.2739]
_cell_length_c [6.0540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5BiO5]
_chemical_formula_sum '[Li10 Bi2 O10]'
_cell_volume [243.5581]
_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 0.1828 0.5000 0.8766 1
Li Li1 2 0.2018 0.5000 0.3521 1
Li Li2 2 0.2811 0.0000 0.6714 1
Li Li3 2 0.3071 0.0000 0.1542 1
Li Li4 2 0.4893 0.5000 0.5175 1
Bi Bi5 2 0.4947 0.5000 0.0163 1
O O6 2 0.1421 0.0000 0.8342 1
O O7 2 0.1617 0.0000 0.3404 1
O O8 2 0.3290 0.5000 0.6887 1
O O9 2 0.3456 0.5000 0.1948 1
O O10 2 0.4968 0.0000 0.0239 1
] | 1.36 | 0.0 | 0.3737 | 0.0 |
MP | BeCuO5F4 | data_[Be2Cu2O10F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9670]
_cell_length_b [6.5216]
_cell_length_c [9.1471]
_cell_angle_alpha [95.0179]
_cell_angle_beta [90.1714]
_cell_angle_gamma [103.7475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BeCuO5F4]
_chemical_formula_sum '[Be2 Cu2 O10 F8]'
_cell_volume [286.6205]
_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 2 0.4170 0.0338 0.7423 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
O O3 2 0.0049 0.2527 0.1042 1
O O4 2 0.0113 0.7305 0.4094 1
O O5 2 0.2771 0.6342 0.9621 1
O O6 2 0.3360 0.4838 0.4231 1
O O7 2 0.4117 0.5825 0.8621 1
F F8 2 0.2080 0.8087 0.7047 1
F F9 2 0.2564 0.1468 0.8781 1
F F10 2 0.3164 0.9829 0.1851 1
F F11 2 0.4339 0.1728 0.6148 1
] | 0.371 | 0.542 | 0.1678 | 0.3118 |
MP | CsAsF4 | data_[Cs2As2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7655]
_cell_length_b [4.9081]
_cell_length_c [8.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsAsF4]
_chemical_formula_sum '[Cs2 As2 F8]'
_cell_volume [268.7402]
_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 0.3132 0.8048 0.2163 1
As As1 2 0.1545 0.8101 0.6916 1
F F2 2 0.0101 0.2997 0.1674 1
F F3 2 0.1630 0.4420 0.7065 1
F F4 2 0.3588 0.7798 0.5859 1
F F5 2 0.3856 0.8664 0.8785 1
] | 4.613 | 0.0 | 0.653 | 0.0 |
MP | K2SnCl6 | data_[K4Sn2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.2923]
_cell_length_b [7.2923]
_cell_length_c [10.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K2SnCl6]
_chemical_formula_sum '[K4 Sn2 Cl12]'
_cell_volume [535.4632]
_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 0.0000 0.5000 0.2500 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2232 0.7454 0.0000 1
Cl Cl3 4 0.0000 0.0000 0.2447 1
] | 2.461 | 0.003 | 0.5019 | 0.0058 |
MP | KCr3O8 | data_[K2Cr6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8808]
_cell_length_b [5.5343]
_cell_length_c [7.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCr3O8]
_chemical_formula_sum '[K2 Cr6 O16]'
_cell_volume [385.7308]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.1333 0.5000 0.2951 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0277 0.2489 0.3200 1
O O4 4 0.1882 0.5000 0.1021 1
O O5 4 0.2205 0.0000 0.5623 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | Ba7SiB3NO13 | data_[Ba14Si2B6N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [11.3375]
_cell_length_b [11.3375]
_cell_length_c [7.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ba7SiB3NO13]
_chemical_formula_sum '[Ba14 Si2 B6 N2 O26]'
_cell_volume [832.5609]
_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 6 0.0468 0.5243 0.8522 1
Ba Ba1 6 0.1244 0.8617 0.1946 1
Ba Ba2 2 0.3333 0.6667 0.4905 1
Si Si3 2 0.3333 0.6667 0.0827 1
B B4 6 0.1746 0.8142 0.6400 1
N N5 2 0.0000 0.0000 0.4796 1
O O6 6 0.0790 0.6888 0.5663 1
O O7 6 0.1040 0.3987 0.5445 1
O O8 6 0.1442 0.2941 0.8034 1
O O9 6 0.1868 0.6432 0.1612 1
O O10 2 0.3333 0.6667 0.8596 1
] | 0.182 | 0.13 | 0.1009 | 0.1133 |
MP | Cs3In2Cl9 | data_[Cs18In12Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.0583]
_cell_length_b [13.0583]
_cell_length_c [19.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3In2Cl9]
_chemical_formula_sum '[Cs18 In12 Cl54]'
_cell_volume [2810.3095]
_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
[
Cs Cs0 18 0.0000 0.3396 0.7500 1
In In1 12 0.0000 0.0000 0.1541 1
Cl Cl2 36 0.0028 0.1687 0.9062 1
Cl Cl3 18 0.0000 0.1505 0.2500 1
] | 3.54 | 0.0 | 0.5879 | 0.0 |
MP | Hg2IBr3 | data_[Hg4I2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2221]
_cell_length_b [5.1561]
_cell_length_c [13.4699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg2IBr3]
_chemical_formula_sum '[Hg4 I2 Br6]'
_cell_volume [501.4301]
_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
[
Hg Hg0 2 0.1645 0.0000 0.0668 1
Hg Hg1 2 0.3398 0.5000 0.5633 1
I I2 2 0.0749 0.5000 0.6950 1
Br Br3 2 0.0903 0.0000 0.4396 1
Br Br4 2 0.4102 0.5000 0.9414 1
Br Br5 2 0.4203 0.0000 0.1907 1
] | 2.279 | 0.009 | 0.4844 | 0.014 |
MP | Ca2Al3H3O8 | data_[Ca16Al24H24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.9281]
_cell_length_b [8.9247]
_cell_length_c [12.5509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Al3H3O8]
_chemical_formula_sum '[Ca16 Al24 H24 O64]'
_cell_volume [1448.1210]
_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
[
Ca Ca0 8 0.0000 0.2120 0.3494 1
Ca Ca1 8 0.1417 0.5000 0.5000 1
Al Al2 16 0.1227 0.1368 0.6291 1
Al Al3 8 0.2500 0.1109 0.2500 1
H H4 16 0.1732 0.1585 0.4516 1
H H5 8 0.0000 0.0172 0.1784 1
O O6 16 0.1303 0.2236 0.4982 1
O O7 16 0.1382 0.2204 0.2244 1
O O8 16 0.2205 0.0043 0.3670 1
O O9 8 0.0000 0.0356 0.8898 1
O O10 8 0.0000 0.0523 0.6440 1
] | 4.488 | 0.0 | 0.6462 | 0.0 |
MP | SrPrAlO4 | data_[Sr2Pr2Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7807]
_cell_length_b [3.7807]
_cell_length_c [12.5090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrPrAlO4]
_chemical_formula_sum '[Sr2 Pr2 Al2 O8]'
_cell_volume [178.8025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6435 1
Pr Pr1 2 0.0000 0.0000 0.3594 1
Al Al2 2 0.0000 0.0000 0.0044 1
O O3 4 0.0000 0.5000 0.4944 1
O O4 2 0.0000 0.0000 0.1646 1
O O5 2 0.0000 0.0000 0.8392 1
] | 2.933 | 0.006 | 0.5429 | 0.0101 |
MP | KBS4(ClO3)4 | data_[K4B4S16Cl16O48]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.3676]
_cell_length_b [20.7905]
_cell_length_c [10.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KBS4(ClO3)4]
_chemical_formula_sum '[K4 B4 S16 Cl16 O48]'
_cell_volume [1769.4310]
_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 0.4307 0.0830 0.0958 1
B B1 4 0.0010 0.1209 0.4989 1
S S2 4 0.1011 0.1494 0.2885 1
S S3 4 0.2656 0.4754 0.9489 1
S S4 4 0.2881 0.9089 0.2006 1
S S5 4 0.3373 0.2767 0.0597 1
Cl Cl6 4 0.0988 0.2571 0.9401 1
Cl Cl7 4 0.3719 0.3246 0.6572 1
Cl Cl8 4 0.3829 0.4521 0.3859 1
Cl Cl9 4 0.4919 0.1489 0.7329 1
O O10 4 0.0480 0.1028 0.3821 1
O O11 4 0.1484 0.1372 0.6161 1
O O12 4 0.1699 0.4394 0.8350 1
O O13 4 0.1793 0.2066 0.3549 1
O O14 4 0.1822 0.4962 0.5324 1
O O15 4 0.1829 0.1109 0.2164 1
O O16 4 0.2659 0.0807 0.8259 1
O O17 4 0.3097 0.9631 0.1247 1
O O18 4 0.3269 0.3110 0.1723 1
O O19 4 0.3927 0.3217 0.9648 1
O O20 4 0.4176 0.4356 0.0371 1
O O21 4 0.4302 0.2174 0.0760 1
] | 4.646 | 0.0 | 0.6548 | 0.0 |
MP | Li2VP4(HO2)8 | data_[Li2V1P4H8O16]
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 [P-1]
_cell_length_a [6.7602]
_cell_length_b [7.1316]
_cell_length_c [7.3458]
_cell_angle_alpha [79.3072]
_cell_angle_beta [77.4105]
_cell_angle_gamma [79.3934]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VP4(HO2)8]
_chemical_formula_sum '[Li2 V1 P4 H8 O16]'
_cell_volume [335.8012]
_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 0.1856 0.7234 0.2889 1
V V1 1 0.5000 0.5000 0.5000 1
P P2 2 0.2405 0.8207 0.7696 1
P P3 2 0.3054 0.2828 0.2331 1
H H4 2 0.0411 0.2740 0.0434 1
H H5 2 0.2269 0.0612 0.4843 1
H H6 2 0.3848 0.3165 0.8599 1
H H7 2 0.4021 0.1725 0.7196 1
O O8 2 0.0894 0.7856 0.9633 1
O O9 2 0.2169 0.3489 0.0548 1
O O10 2 0.2211 0.0348 0.6842 1
O O11 2 0.2323 0.0875 0.3364 1
O O12 2 0.2394 0.6884 0.6304 1
O O13 2 0.2710 0.4332 0.3638 1
O O14 2 0.4525 0.7656 0.8492 1
O O15 2 0.4746 0.2731 0.7423 1
] | 2.923 | 0.054 | 0.5421 | 0.0577 |
MP | Ba4Sb2O | data_[Ba8Sb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3311]
_cell_length_b [5.3311]
_cell_length_c [18.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4Sb2O]
_chemical_formula_sum '[Ba8 Sb4 O2]'
_cell_volume [524.1537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3289 1
Ba Ba1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.1374 1
O O3 2 0.0000 0.0000 0.5000 1
] | 0.638 | 0.0 | 0.2399 | 0.0 |
MP | LiMnF3 | data_[Li10Mn10F30]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0296]
_cell_length_b [8.0075]
_cell_length_c [12.2767]
_cell_angle_alpha [106.0275]
_cell_angle_beta [93.8729]
_cell_angle_gamma [91.7517]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li10 Mn10 F30]'
_cell_volume [661.7985]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1530 0.0861 0.6506 1
Li Li1 2 0.2578 0.2633 0.9143 1
Li Li2 2 0.3027 0.5413 0.2589 1
Li Li3 2 0.3713 0.7406 0.5280 1
Li Li4 2 0.4995 0.8021 0.8618 1
Mn Mn5 2 0.0419 0.0983 0.1544 1
Mn Mn6 2 0.1216 0.3113 0.4406 1
Mn Mn7 2 0.1927 0.5142 0.7339 1
Mn Mn8 2 0.2414 0.7221 0.0244 1
Mn Mn9 2 0.4264 0.9326 0.3232 1
F F10 2 0.0341 0.0630 0.3201 1
F F11 2 0.0391 0.1549 0.9719 1
F F12 2 0.0918 0.3799 0.2705 1
F F13 2 0.0969 0.2868 0.6070 1
F F14 2 0.1667 0.4805 0.8997 1
F F15 2 0.1714 0.5873 0.5579 1
F F16 2 0.2241 0.8062 0.8626 1
F F17 2 0.2346 0.7141 0.1872 1
F F18 2 0.3195 0.0264 0.1469 1
F F19 2 0.3264 0.9740 0.5577 1
F F20 2 0.3349 0.1451 0.7749 1
F F21 2 0.3833 0.2142 0.3919 1
F F22 2 0.4038 0.7139 0.3804 1
F F23 2 0.4752 0.2692 0.0062 1
F F24 2 0.4758 0.5812 0.7598 1
] | 3.599 | 0.079 | 0.5919 | 0.0775 |
MP | NaNd(GaSe2)4 | data_[Na16Nd16Ga64Se128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.8703]
_cell_length_b [21.3894]
_cell_length_c [21.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaNd(GaSe2)4]
_chemical_formula_sum '[Na16 Nd16 Ga64 Se128]'
_cell_volume [5903.5832]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.2466 1
Nd Nd1 8 0.0000 0.0000 0.0000 1
Nd Nd2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0010 0.1353 0.6276 1
Ga Ga4 32 0.0405 0.1799 0.1259 1
Se Se5 32 0.1085 0.0408 0.3745 1
Se Se6 32 0.1190 0.3776 0.9617 1
Se Se7 32 0.1209 0.1227 0.0379 1
Se Se8 32 0.1223 0.0322 0.8783 1
] | 1.514 | 0.0 | 0.3956 | 0.0 |
MP | WI2 | data_[W24I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.3833]
_cell_length_b [12.8473]
_cell_length_c [12.9395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [WI2]
_chemical_formula_sum '[W24 I48]'
_cell_volume [2889.7680]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 8 0.0000 0.0665 0.8689 1
W W1 8 0.0000 0.1320 0.0661 1
W W2 8 0.1090 0.0000 0.0000 1
I I3 16 0.1141 0.0698 0.2070 1
I I4 16 0.1141 0.2086 0.9310 1
I I5 8 0.0000 0.1573 0.6588 1
I I6 8 0.2276 0.0000 0.5000 1
] | 1.958 | 0.0 | 0.4505 | 0.0 |
MP | HoAgSe2 | data_[Ho4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.6631]
_cell_length_b [5.6631]
_cell_length_c [12.5696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [HoAgSe2]
_chemical_formula_sum '[Ho4 Ag4 Se8]'
_cell_volume [403.1206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.7510 1
Ag Ag1 4 0.0000 0.0000 0.2911 1
Se Se2 4 0.0000 0.0000 0.5202 1
Se Se3 4 0.0000 0.0000 0.9777 1
] | 0.476 | 0.035 | 0.1985 | 0.0411 |
MP | Ca4ZrTi3(SiO5)4 | data_[Ca4Zr1Ti3Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6935]
_cell_length_b [7.2098]
_cell_length_c [8.8589]
_cell_angle_alpha [89.9720]
_cell_angle_beta [89.6823]
_cell_angle_gamma [66.1835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4ZrTi3(SiO5)4]
_chemical_formula_sum '[Ca4 Zr1 Ti3 Si4 O20]'
_cell_volume [391.1065]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0084 0.7451 0.8266 1
Ca Ca1 2 0.5000 0.2549 0.6657 1
Zr Zr2 1 0.5000 0.0000 0.0000 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
Ti Ti4 1 0.0000 0.5000 0.5000 1
Ti Ti5 1 0.5000 0.5000 0.0000 1
Si Si6 2 0.0081 0.7465 0.1834 1
Si Si7 2 0.4991 0.2511 0.3222 1
O O8 2 0.0005 0.2501 0.4322 1
O O9 2 0.0968 0.3834 0.7110 1
O O10 2 0.1037 0.8800 0.2907 1
O O11 2 0.1703 0.0950 0.9335 1
O O12 2 0.1889 0.5864 0.0663 1
O O13 2 0.3139 0.9058 0.5637 1
O O14 2 0.3152 0.4111 0.4381 1
O O15 2 0.3921 0.1224 0.2214 1
O O16 2 0.3979 0.6240 0.7879 1
O O17 2 0.4990 0.2626 0.9184 1
] | 2.938 | 0.011 | 0.5433 | 0.0164 |
MP | Li7Ti12NbO30 | data_[Li21Ti36Nb3O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1408]
_cell_length_b [5.1408]
_cell_length_c [70.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7Ti12NbO30]
_chemical_formula_sum '[Li21 Ti36 Nb3 O90]'
_cell_volume [1618.1853]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0258 1
Li Li1 3 0.0000 0.0000 0.2457 1
Li Li2 3 0.0000 0.0000 0.3909 1
Li Li3 3 0.0000 0.0000 0.5263 1
Li Li4 3 0.0000 0.0000 0.6084 1
Li Li5 3 0.0000 0.0000 0.8901 1
Li Li6 3 0.0000 0.0000 0.9738 1
Ti Ti7 3 0.0000 0.0000 0.0651 1
Ti Ti8 3 0.0000 0.0000 0.1049 1
Ti Ti9 3 0.0000 0.0000 0.1621 1
Ti Ti10 3 0.0000 0.0000 0.2038 1
Ti Ti11 3 0.0000 0.0000 0.2960 1
Ti Ti12 3 0.0000 0.0000 0.3382 1
Ti Ti13 3 0.0000 0.0000 0.4324 1
Ti Ti14 3 0.0000 0.0000 0.5662 1
Ti Ti15 3 0.0000 0.0000 0.6622 1
Ti Ti16 3 0.0000 0.0000 0.7044 1
Ti Ti17 3 0.0000 0.0000 0.7977 1
Ti Ti18 3 0.0000 0.0000 0.8381 1
Nb Nb19 3 0.0000 0.0000 0.9321 1
O O20 9 0.0047 0.6318 0.6170 1
O O21 9 0.0048 0.3801 0.2499 1
O O22 9 0.0078 0.3376 0.4496 1
O O23 9 0.0115 0.5876 0.7515 1
O O24 9 0.0218 0.3884 0.9842 1
O O25 9 0.0230 0.6073 0.4834 1
O O26 9 0.0429 0.3419 0.7167 1
O O27 9 0.0465 0.7093 0.2170 1
O O28 9 0.0551 0.3543 0.8497 1
O O29 9 0.0568 0.7017 0.3499 1
] | 2.62 | 0.03 | 0.5164 | 0.0364 |
MP | CaInPd2 | data_[Ca2In2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1790]
_cell_length_b [12.4455]
_cell_length_c [17.4707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaInPd2]
_chemical_formula_sum '[Ca2 In2 Pd4]'
_cell_volume [2213.2329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2461 0.0000 0.0000 1
] | 0.019 | 1.652 | 0.0176 | 0.5969 |
MP | Na2ZnBr4 | data_[Na8Zn4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7740]
_cell_length_b [8.7037]
_cell_length_c [6.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2ZnBr4]
_chemical_formula_sum '[Na8 Zn4 Br16]'
_cell_volume [882.8017]
_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 0.0000 0.0000 1
Na Na1 4 0.2301 0.7500 0.4919 1
Zn Zn2 4 0.0911 0.2500 0.4054 1
Br Br3 8 0.1659 0.0268 0.2567 1
Br Br4 4 0.0624 0.7500 0.7366 1
Br Br5 4 0.0925 0.2500 0.7572 1
] | 3.719 | 0.0 | 0.5999 | 0.0 |
MP | BaBAsF10 | data_[Ba4B4As4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7063]
_cell_length_b [6.4919]
_cell_length_c [12.1337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBAsF10]
_chemical_formula_sum '[Ba4 B4 As4 F40]'
_cell_volume [843.3366]
_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 0.2351 0.2500 0.8893 1
B B1 4 0.1416 0.7500 0.0715 1
As As2 4 0.0173 0.7500 0.6992 1
F F3 8 0.0779 0.0555 0.3616 1
F F4 8 0.1155 0.5567 0.7563 1
F F5 8 0.1860 0.5732 0.0160 1
F F6 4 0.0096 0.7500 0.0717 1
F F7 4 0.0761 0.2500 0.1833 1
F F8 4 0.1105 0.7500 0.5777 1
F F9 4 0.1857 0.7500 0.1814 1
] | 5.029 | 0.0 | 0.6746 | 0.0 |
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