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 | DyPS | data_[Dy8P8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3746]
_cell_length_b [5.3171]
_cell_length_c [16.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyPS]
_chemical_formula_sum '[Dy8 P8 S8]'
_cell_volume [478.0120]
_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
[
Dy Dy0 4 0.0150 0.2500 0.3538 1
Dy Dy1 4 0.0159 0.7500 0.1376 1
P P2 8 0.2053 0.5356 0.5027 1
S S3 4 0.0116 0.2500 0.1837 1
S S4 4 0.0152 0.7500 0.3108 1
] | 0.339 | 0.0 | 0.1576 | 0.0 |
MP | KAl2NiP3O14 | data_[K4Al8Ni4P12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
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 [C2/c]
_cell_length_a [12.9944]
_cell_length_b [10.4620]
_cell_length_c [8.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAl2NiP3O14]
_chemical_formula_sum '[K4 Al8 Ni4 P12 O56]'
_cell_volume [1129.6952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1284 0.7500 1
Al Al1 8 0.1760 0.4228 0.0788 1
Ni Ni2 4 0.0000 0.2358 0.2500 1
P P3 8 0.2059 0.1296 0.1681 1
P P4 4 0.0000 0.4988 0.7500 1
O O5 8 0.0633 0.4107 0.8902 1
O O6 8 0.0744 0.4055 0.1983 1
O O7 8 0.0787 0.2098 0.4714 1
O O8 8 0.0872 0.1049 0.1682 1
O O9 8 0.2141 0.4244 0.6733 1
O O10 8 0.2177 0.0606 0.0203 1
O O11 8 0.2324 0.2730 0.1650 1
] | 0.024 | 0.187 | 0.0212 | 0.1485 |
MP | TaCl4F | data_[Ta8Cl32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.1336]
_cell_length_b [13.1336]
_cell_length_c [8.6159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [TaCl4F]
_chemical_formula_sum '[Ta8 Cl32 F8]'
_cell_volume [1486.1538]
_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
[
Ta Ta0 8 0.0481 0.2214 0.0133 1
Cl Cl1 8 0.0412 0.1848 0.2764 1
Cl Cl2 8 0.0423 0.2108 0.7448 1
Cl Cl3 8 0.0540 0.6390 0.0286 1
Cl Cl4 8 0.1966 0.7001 0.4773 1
F F5 8 0.0804 0.8754 0.0019 1
] | 3.094 | 0.0 | 0.5556 | 0.0 |
MP | SrAl12O19 | data_[Sr2Al24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6266]
_cell_length_b [5.6266]
_cell_length_c [22.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrAl12O19]
_chemical_formula_sum '[Sr2 Al24 O38]'
_cell_volume [607.5508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.7500 1
Al Al1 12 0.1683 0.3365 0.6088 1
Al Al2 4 0.3333 0.6667 0.3096 1
Al Al3 4 0.3333 0.6667 0.4718 1
Al Al4 2 0.0000 0.0000 0.0000 1
Al Al5 2 0.0000 0.0000 0.2500 1
O O6 12 0.0049 0.5025 0.6482 1
O O7 12 0.1549 0.8451 0.0519 1
O O8 6 0.1816 0.3632 0.2500 1
O O9 4 0.0000 0.0000 0.1493 1
O O10 4 0.3333 0.6667 0.9457 1
] | 4.446 | 0.003 | 0.6439 | 0.0058 |
MP | Rb2Cu2Si8O19 | data_[Rb4Cu4Si16O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.9843]
_cell_length_b [8.5032]
_cell_length_c [11.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2Cu2Si8O19]
_chemical_formula_sum '[Rb4 Cu4 Si16 O38]'
_cell_volume [988.6606]
_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 0.1041 0.2500 0.9731 1
Rb Rb1 2 0.4687 0.2500 0.4394 1
Si Si2 4 0.0722 0.5640 0.7358 1
Cu Cu3 4 0.1547 0.0074 0.4813 1
Si Si4 4 0.1932 0.5619 0.2263 1
Si Si5 4 0.3401 0.0672 0.7150 1
Si Si6 4 0.4344 0.0646 0.1122 1
O O7 4 0.0272 0.5123 0.6027 1
O O8 4 0.0469 0.0226 0.1791 1
O O9 4 0.2052 0.0374 0.7861 1
O O10 4 0.2526 0.0064 0.3476 1
O O11 4 0.2922 0.5255 0.1233 1
O O12 4 0.3164 0.0210 0.5820 1
O O13 4 0.4622 0.5447 0.7741 1
O O14 2 0.1091 0.7500 0.7516 1
O O15 2 0.1589 0.7500 0.2198 1
O O16 2 0.3875 0.2500 0.7403 1
O O17 2 0.3965 0.2500 0.0930 1
O O18 2 0.5000 0.0000 0.0000 1
] | 0.659 | 0.002 | 0.2449 | 0.0042 |
MP | K2B4H8O11 | data_[K8B16H32O44]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9568]
_cell_length_b [11.7864]
_cell_length_c [13.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2B4H8O11]
_chemical_formula_sum '[K8 B16 H32 O44]'
_cell_volume [1071.1715]
_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 0.0310 0.0773 0.6159 1
K K1 4 0.2150 0.3467 0.0388 1
B B2 4 0.0369 0.0676 0.3448 1
B B3 4 0.1000 0.4566 0.2995 1
B B4 4 0.1366 0.6645 0.2920 1
B B5 4 0.2181 0.3481 0.6183 1
H H6 4 0.0227 0.8316 0.7030 1
H H7 4 0.0844 0.1592 0.8394 1
H H8 4 0.0954 0.2827 0.3158 1
H H9 4 0.0993 0.8256 0.3400 1
H H10 4 0.0998 0.3364 0.4792 1
H H11 4 0.1065 0.0302 0.8558 1
H H12 4 0.2142 0.8755 0.9157 1
H H13 4 0.2472 0.8460 0.6950 1
O O14 4 0.0023 0.9562 0.2910 1
O O15 4 0.0117 0.0883 0.8322 1
O O16 4 0.0457 0.1595 0.2681 1
O O17 4 0.0744 0.3136 0.5516 1
O O18 4 0.1269 0.8446 0.6530 1
O O19 4 0.1288 0.5883 0.0841 1
O O20 4 0.1313 0.7514 0.3710 1
O O21 4 0.1358 0.3557 0.3512 1
O O22 4 0.1716 0.5535 0.3434 1
O O23 4 0.2010 0.3119 0.7184 1
O O24 4 0.2139 0.0544 0.4040 1
] | 5.221 | 0.0 | 0.684 | 0.0 |
MP | La3CuGeSe7 | data_[La6Cu2Ge2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7911]
_cell_length_b [10.7911]
_cell_length_c [6.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuGeSe7]
_chemical_formula_sum '[La6 Cu2 Ge2 Se14]'
_cell_volume [625.8646]
_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 0.1293 0.7740 0.8525 1
Cu Cu1 2 0.0000 0.0000 0.3227 1
Ge Ge2 2 0.3333 0.6667 0.4367 1
Se Se3 6 0.0921 0.8390 0.3367 1
Se Se4 6 0.1001 0.5197 0.5905 1
Se Se5 2 0.3333 0.6667 0.0564 1
] | 1.194 | 0.0 | 0.3481 | 0.0 |
MP | ZnCrO4 | data_[Zn8Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [10.0456]
_cell_length_b [9.2912]
_cell_length_c [6.8474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnCrO4]
_chemical_formula_sum '[Zn8 Cr8 O32]'
_cell_volume [619.0543]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1822 0.5000 1
Zn Zn1 4 0.2032 0.0000 0.8745 1
Cr Cr2 4 0.0000 0.2572 0.0000 1
Cr Cr3 4 0.2268 0.5000 0.5847 1
O O4 8 0.0443 0.1579 0.8160 1
O O5 8 0.1346 0.3553 0.1045 1
O O6 8 0.1367 0.3524 0.5234 1
O O7 4 0.1430 0.0000 0.5463 1
O O8 4 0.2031 0.0000 0.1707 1
] | 2.252 | 0.02 | 0.4817 | 0.0264 |
MP | CaCdS2 | data_[Ca3Cd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0024]
_cell_length_b [4.0024]
_cell_length_c [19.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCdS2]
_chemical_formula_sum '[Ca3 Cd3 S6]'
_cell_volume [264.9086]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Cd Cd1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2469 1
] | 2.239 | 0.084 | 0.4804 | 0.0813 |
MP | As4S3 | data_[As16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1242]
_cell_length_b [10.7881]
_cell_length_c [7.0768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [As4S3]
_chemical_formula_sum '[As16 S12]'
_cell_volume [925.6288]
_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 8 0.0724 0.1327 0.7763 1
As As1 4 0.0746 0.7500 0.3994 1
As As2 4 0.1796 0.2500 0.3395 1
S S3 8 0.1938 0.0915 0.5478 1
S S4 4 0.0065 0.7500 0.6927 1
] | 2.161 | 0.007 | 0.4724 | 0.0115 |
MP | Fe23O32 | data_[Fe23O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4186]
_cell_length_b [8.4503]
_cell_length_c [8.4613]
_cell_angle_alpha [90.4028]
_cell_angle_beta [90.0672]
_cell_angle_gamma [90.1714]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe23O32]
_chemical_formula_sum '[Fe23 O32]'
_cell_volume [601.9133]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0020 0.4946 0.4957 1
Fe Fe1 1 0.1216 0.1239 0.6245 1
Fe Fe2 1 0.1225 0.8749 0.3725 1
Fe Fe3 1 0.1232 0.6247 0.1251 1
Fe Fe4 1 0.1242 0.3757 0.8760 1
Fe Fe5 1 0.2405 0.2519 0.2486 1
Fe Fe6 1 0.2493 0.7505 0.7518 1
Fe Fe7 1 0.3770 0.6257 0.3721 1
Fe Fe8 1 0.3791 0.3760 0.6253 1
Fe Fe9 1 0.3793 0.8829 0.1285 1
Fe Fe10 1 0.3830 0.1289 0.8824 1
Fe Fe11 1 0.5068 0.5032 0.0022 1
Fe Fe12 1 0.5075 0.0024 0.5032 1
Fe Fe13 1 0.6247 0.3656 0.3664 1
Fe Fe14 1 0.6269 0.8772 0.8794 1
Fe Fe15 1 0.6273 0.6251 0.6248 1
Fe Fe16 1 0.7484 0.2474 0.7518 1
Fe Fe17 1 0.7487 0.7511 0.2445 1
Fe Fe18 1 0.8710 0.1252 0.3693 1
Fe Fe19 1 0.8724 0.3731 0.1244 1
Fe Fe20 1 0.8730 0.8732 0.6234 1
Fe Fe21 1 0.8760 0.6241 0.8747 1
Fe Fe22 1 0.9983 0.0021 0.0085 1
O O23 1 0.1110 0.3911 0.1206 1
O O24 1 0.1111 0.1197 0.3838 1
O O25 1 0.1174 0.6233 0.8897 1
O O26 1 0.1209 0.8814 0.6207 1
O O27 1 0.1311 0.6286 0.3583 1
O O28 1 0.1312 0.1279 0.8646 1
O O29 1 0.1337 0.8579 0.1266 1
O O30 1 0.1359 0.3677 0.6302 1
O O31 1 0.3545 0.1132 0.1156 1
O O32 1 0.3587 0.6312 0.1315 1
O O33 1 0.3641 0.1366 0.6306 1
O O34 1 0.3686 0.6143 0.6144 1
O O35 1 0.3737 0.3686 0.8672 1
O O36 1 0.3741 0.8680 0.3667 1
O O37 1 0.3767 0.3805 0.3827 1
O O38 1 0.3871 0.8810 0.8823 1
O O39 1 0.6123 0.6238 0.3771 1
O O40 1 0.6124 0.8607 0.1048 1
O O41 1 0.6144 0.1058 0.8644 1
O O42 1 0.6149 0.3780 0.6272 1
O O43 1 0.6276 0.8719 0.6443 1
O O44 1 0.6357 0.6408 0.8724 1
O O45 1 0.6443 0.1289 0.3873 1
O O46 1 0.6452 0.3892 0.1263 1
O O47 1 0.8636 0.8669 0.8819 1
O O48 1 0.8713 0.3631 0.3610 1
O O49 1 0.8765 0.3827 0.8891 1
O O50 1 0.8767 0.8895 0.3703 1
O O51 1 0.8826 0.6199 0.6375 1
O O52 1 0.8847 0.1278 0.6084 1
O O53 1 0.8892 0.6110 0.1196 1
O O54 1 0.8913 0.1448 0.1428 1
] | 0.67 | 0.107 | 0.2474 | 0.0978 |
MP | K2NaBP2 | data_[K8Na4B4P8]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6308]
_cell_length_b [5.0210]
_cell_length_c [12.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2NaBP2]
_chemical_formula_sum '[K8 Na4 B4 P8]'
_cell_volume [660.7916]
_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 0.0173 0.0000 0.1797 1
K K1 4 0.1771 0.0000 0.5914 1
Na Na2 4 0.2029 0.5000 0.8665 1
B B3 2 0.0000 0.5000 0.0000 1
B B4 2 0.0000 0.5000 0.5000 1
P P5 4 0.0331 0.5000 0.3739 1
P P6 4 0.1643 0.5000 0.0884 1
] | 1.771 | 0.0 | 0.4286 | 0.0 |
MP | Mn3OF8 | data_[Mn12O4F32]
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 [8.9215]
_cell_length_b [5.1782]
_cell_length_c [13.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn3OF8]
_chemical_formula_sum '[Mn12 O4 F32]'
_cell_volume [619.9393]
_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 0.1662 0.4768 0.1667 1
Mn Mn1 4 0.3381 0.0194 0.8388 1
Mn Mn2 4 0.4974 0.4694 0.9944 1
O O3 4 0.4818 0.1910 0.9167 1
F F4 4 0.0342 0.2811 0.0841 1
F F5 4 0.1349 0.2069 0.5842 1
F F6 4 0.1662 0.1017 0.9215 1
F F7 4 0.1987 0.1774 0.2497 1
F F8 4 0.2976 0.3346 0.7474 1
F F9 4 0.3409 0.3832 0.0758 1
F F10 4 0.3692 0.3191 0.4189 1
F F11 4 0.4915 0.0914 0.2519 1
] | 0.456 | 0.066 | 0.1929 | 0.0675 |
MP | KHCO3 | data_[K2H2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4172]
_cell_length_b [5.6308]
_cell_length_c [7.0228]
_cell_angle_alpha [109.7312]
_cell_angle_beta [104.7850]
_cell_angle_gamma [94.5013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHCO3]
_chemical_formula_sum '[K2 H2 C2 O6]'
_cell_volume [156.3525]
_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 0.2916 0.1409 0.3045 1
H H1 2 0.4545 0.2980 0.9263 1
C C2 2 0.0999 0.4269 0.7733 1
O O3 2 0.1662 0.6375 0.3668 1
O O4 2 0.2416 0.6587 0.8909 1
O O5 2 0.2480 0.2310 0.7997 1
] | 5.015 | 0.001 | 0.6739 | 0.0024 |
MP | Cs3Re6(S4Cl3)2 | data_[Cs6Re12S16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3463]
_cell_length_b [13.0653]
_cell_length_c [11.2543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Re6(S4Cl3)2]
_chemical_formula_sum '[Cs6 Re12 S16 Cl12]'
_cell_volume [1314.0051]
_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 0.4766 0.2408 0.8645 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
Re Re2 4 0.1034 0.1253 0.5261 1
Re Re3 4 0.1166 0.5438 0.9003 1
Re Re4 4 0.1373 0.5530 0.1366 1
S S5 4 0.0738 0.1254 0.3060 1
S S6 4 0.1132 0.1079 0.7415 1
S S7 4 0.1374 0.7058 0.0096 1
S S8 4 0.3293 0.0260 0.5571 1
Cl Cl9 4 0.2450 0.2129 0.0620 1
Cl Cl10 4 0.2707 0.5952 0.7690 1
Cl Cl11 4 0.3256 0.6144 0.3231 1
] | 0.145 | 0.014 | 0.0853 | 0.0199 |
MP | Co2SnC8(ClO4)2 | data_[Co8Sn4C32Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8095]
_cell_length_b [11.5352]
_cell_length_c [12.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2SnC8(ClO4)2]
_chemical_formula_sum '[Co8 Sn4 C32 Cl8 O32]'
_cell_volume [1656.6939]
_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 0.0119 0.6729 0.7093 1
Co Co1 4 0.4277 0.6872 0.8264 1
Sn Sn2 4 0.2211 0.6686 0.8534 1
C C3 4 0.0376 0.1712 0.6715 1
C C4 4 0.0572 0.6891 0.1715 1
C C5 4 0.0572 0.5408 0.6610 1
C C6 4 0.1338 0.1735 0.8882 1
C C7 4 0.3804 0.6696 0.2775 1
C C8 4 0.3825 0.5614 0.7416 1
C C9 4 0.4304 0.1969 0.6941 1
C C10 4 0.4818 0.6699 0.9731 1
Cl Cl11 4 0.2194 0.6844 0.4855 1
Cl Cl12 4 0.2287 0.0042 0.4577 1
O O13 4 0.0739 0.1723 0.5976 1
O O14 4 0.0811 0.0455 0.1267 1
O O15 4 0.0823 0.5989 0.1463 1
O O16 4 0.2291 0.1727 0.9501 1
O O17 4 0.3390 0.2030 0.7089 1
O O18 4 0.3561 0.5754 0.2478 1
O O19 4 0.3594 0.0206 0.1868 1
O O20 4 0.4793 0.1602 0.4324 1
] | 2.543 | 0.346 | 0.5095 | 0.2306 |
MP | LiFeWClO4 | data_[Li2Fe2W2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1332]
_cell_length_b [7.0852]
_cell_length_c [7.1668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiFeWClO4]
_chemical_formula_sum '[Li2 Fe2 W2 Cl2 O8]'
_cell_volume [260.4547]
_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 0.0007 0.2558 0.9954 1
Fe Fe1 1 0.3158 0.5000 0.2499 1
Fe Fe2 1 0.6854 0.0000 0.7481 1
W W3 1 0.4990 0.0000 0.2363 1
W W4 1 0.5000 0.5000 0.7650 1
Cl Cl5 1 0.1915 0.0000 0.7789 1
Cl Cl6 1 0.8096 0.5000 0.2253 1
O O7 2 0.2943 0.2091 0.2091 1
O O8 2 0.7063 0.2925 0.7947 1
O O9 1 0.2457 0.5000 0.9390 1
O O10 1 0.3446 0.5000 0.5369 1
O O11 1 0.6595 0.0000 0.4638 1
O O12 1 0.7463 0.0000 0.0587 1
] | 3.384 | 0.04 | 0.577 | 0.0456 |
MP | KSiO3 | data_[K16Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.7984]
_cell_length_b [10.0885]
_cell_length_c [11.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KSiO3]
_chemical_formula_sum '[K16 Si16 O48]'
_cell_volume [1340.4447]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1784 0.9685 1
K K1 8 0.2500 0.2360 0.2500 1
Si Si2 8 0.0000 0.0088 0.6840 1
Si Si3 8 0.1959 0.0000 0.5000 1
O O4 16 0.1107 0.0478 0.3907 1
O O5 16 0.2197 0.1200 0.9656 1
O O6 8 0.0000 0.0446 0.1804 1
O O7 8 0.0000 0.1668 0.7096 1
] | 0.213 | 0.15 | 0.1133 | 0.1261 |
MP | Ag3SbS3 | data_[Ag12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0088]
_cell_length_b [16.0136]
_cell_length_c [6.4006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3SbS3]
_chemical_formula_sum '[Ag12 Sb4 S12]'
_cell_volume [642.9376]
_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 0.0570 0.6889 0.7894 1
Ag Ag1 4 0.4103 0.0979 0.4679 1
Ag Ag2 4 0.4729 0.7430 0.6890 1
Sb Sb3 4 0.1932 0.5519 0.3273 1
S S4 4 0.0571 0.1671 0.3745 1
S S5 4 0.2193 0.5574 0.7313 1
S S6 4 0.4709 0.1366 0.0557 1
] | 1.514 | 0.0 | 0.3956 | 0.0 |
MP | ZnB4O7 | data_[Zn8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2971]
_cell_length_b [8.8179]
_cell_length_c [13.8906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnB4O7]
_chemical_formula_sum '[Zn8 B32 O56]'
_cell_volume [1016.2800]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1091 0.1264 0.1198 1
B B1 8 0.0266 0.1432 0.7701 1
B B2 8 0.0311 0.5903 0.1695 1
B B3 8 0.0896 0.6972 0.5637 1
B B4 8 0.1596 0.1446 0.4622 1
O O5 8 0.0173 0.2029 0.2483 1
O O6 8 0.0321 0.5894 0.6421 1
O O7 8 0.0575 0.2395 0.9968 1
O O8 8 0.0960 0.0482 0.7061 1
O O9 8 0.1153 0.0622 0.3846 1
O O10 8 0.1541 0.6677 0.1104 1
O O11 8 0.1959 0.6134 0.5045 1
] | 4.848 | 0.0 | 0.6654 | 0.0 |
MP | Ba5Sc6O14 | data_[Ba20Sc24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9637]
_cell_length_b [12.4652]
_cell_length_c [11.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Sc6O14]
_chemical_formula_sum '[Ba20 Sc24 O56]'
_cell_volume [1906.3334]
_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 0.1406 0.1796 0.6979 1
Ba Ba1 8 0.1582 0.1121 0.2531 1
Ba Ba2 4 0.0000 0.4788 0.7390 1
Sc Sc3 8 0.1423 0.3532 0.0081 1
Sc Sc4 8 0.2429 0.4016 0.4744 1
Sc Sc5 4 0.0000 0.0036 0.9672 1
Sc Sc6 4 0.0000 0.2990 0.4389 1
O O7 8 0.1264 0.3650 0.3707 1
O O8 8 0.1278 0.0625 0.8898 1
O O9 8 0.1569 0.3526 0.8422 1
O O10 8 0.2171 0.2234 0.0724 1
O O11 8 0.2235 0.4752 0.0812 1
O O12 4 0.0000 0.0095 0.6330 1
O O13 4 0.0000 0.1428 0.3949 1
O O14 4 0.0000 0.3032 0.6046 1
O O15 4 0.0000 0.3692 0.0670 1
] | 3.888 | 0.06 | 0.6108 | 0.0626 |
MP | LiFeF3 | data_[Li16Fe16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6526]
_cell_length_b [19.7049]
_cell_length_c [9.1383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li16 Fe16 F48]'
_cell_volume [1017.8542]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0355 0.2270 0.6645 1
Li Li1 8 0.1745 0.5321 0.8346 1
Fe Fe2 8 0.1634 0.6219 0.1582 1
Fe Fe3 8 0.1668 0.6212 0.5320 1
F F4 8 0.0053 0.1757 0.1582 1
F F5 8 0.0171 0.1782 0.4832 1
F F6 8 0.1496 0.0711 0.9921 1
F F7 8 0.1518 0.6938 0.6858 1
F F8 8 0.1532 0.0533 0.6633 1
F F9 8 0.1830 0.0688 0.3307 1
] | 3.41 | 0.039 | 0.5789 | 0.0447 |
MP | SbH12C5N3Cl4 | data_[Sb8H96C40N24Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4671]
_cell_length_b [10.1258]
_cell_length_c [15.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH12C5N3Cl4]
_chemical_formula_sum '[Sb8 H96 C40 N24 Cl32]'
_cell_volume [2635.3852]
_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
[
Sb Sb0 4 0.1691 0.6459 0.7165 1
Sb Sb1 4 0.3327 0.0331 0.2349 1
H H2 4 0.0193 0.2073 0.0296 1
H H3 4 0.0210 0.7170 0.3779 1
H H4 4 0.0274 0.1425 0.5932 1
H H5 4 0.0647 0.1490 0.2695 1
H H6 4 0.0983 0.1856 0.7678 1
H H7 4 0.1028 0.1715 0.4616 1
H H8 4 0.1564 0.1218 0.5738 1
H H9 4 0.1641 0.0975 0.9224 1
H H10 4 0.1702 0.1822 0.2935 1
H H11 4 0.2064 0.5100 0.5143 1
H H12 4 0.2094 0.1624 0.4959 1
H H13 4 0.2616 0.1326 0.9968 1
H H14 4 0.2632 0.5962 0.1595 1
H H15 4 0.3151 0.6023 0.9552 1
H H16 4 0.3172 0.5181 0.3933 1
H H17 4 0.3353 0.0753 0.8036 1
H H18 4 0.3530 0.6851 0.1643 1
H H19 4 0.3566 0.5109 0.1862 1
H H20 4 0.3995 0.6734 0.0375 1
H H21 4 0.4145 0.5403 0.9692 1
H H22 4 0.4167 0.0056 0.8868 1
H H23 4 0.4744 0.6512 0.5009 1
H H24 4 0.4856 0.2043 0.5348 1
H H25 4 0.4889 0.6582 0.3914 1
C C26 4 0.0284 0.2488 0.0967 1
C C27 4 0.1101 0.2112 0.2531 1
C C28 4 0.1571 0.1874 0.5181 1
C C29 4 0.1591 0.1368 0.1280 1
C C30 4 0.2018 0.0928 0.9926 1
C C31 4 0.3277 0.6045 0.1939 1
C C32 4 0.3432 0.7489 0.8237 1
C C33 4 0.3540 0.5106 0.3473 1
C C34 4 0.3782 0.6288 0.9702 1
C C35 4 0.4715 0.7141 0.4425 1
N N36 4 0.1034 0.2000 0.1581 1
N N37 4 0.1658 0.1747 0.0473 1
N N38 4 0.2061 0.0394 0.1778 1
N N39 4 0.2963 0.6515 0.7743 1
N N40 4 0.3432 0.6277 0.2901 1
N N41 4 0.3918 0.7276 0.9083 1
Cl Cl42 4 0.0278 0.5958 0.6526 1
Cl Cl43 4 0.1456 0.6309 0.2600 1
Cl Cl44 4 0.1558 0.5804 0.8608 1
Cl Cl45 4 0.1631 0.7351 0.5705 1
Cl Cl46 4 0.3216 0.1614 0.3629 1
Cl Cl47 4 0.3548 0.2413 0.1692 1
Cl Cl48 4 0.3669 0.5722 0.6106 1
Cl Cl49 4 0.4730 0.0062 0.3166 1
] | 1.36 | 0.241 | 0.3737 | 0.1786 |
MP | Lu2Sn2O7 | data_[Lu16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3734]
_cell_length_b [10.3734]
_cell_length_c [10.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Sn2O7]
_chemical_formula_sum '[Lu16 Sn16 O56]'
_cell_volume [1116.2542]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2175 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.618 | 0.0 | 0.5162 | 0.0 |
MP | Li4Ti4V5O18 | data_[Li8Ti8V10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1485]
_cell_length_b [25.3772]
_cell_length_c [2.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4V5O18]
_chemical_formula_sum '[Li8 Ti8 V10 O36]'
_cell_volume [690.3146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1821 0.2987 0.0000 1
Li Li1 4 0.1924 0.5097 0.0000 1
Ti Ti2 4 0.0029 0.3979 0.0000 1
Ti Ti3 4 0.1475 0.6948 0.5000 1
V V4 4 0.0176 0.1902 0.0000 1
V V5 4 0.1462 0.9146 0.5000 1
V V6 2 0.0000 0.0000 0.0000 1
O O7 4 0.0001 0.9252 0.0000 1
O O8 4 0.0499 0.3414 0.5000 1
O O9 4 0.0581 0.5596 0.5000 1
O O10 4 0.0948 0.7423 0.0000 1
O O11 4 0.1039 0.8375 0.5000 1
O O12 4 0.1484 0.9960 0.5000 1
O O13 4 0.1507 0.2178 0.5000 1
O O14 4 0.1857 0.6461 0.0000 1
O O15 4 0.2014 0.4173 0.0000 1
] | 0.993 | 0.083 | 0.3136 | 0.0805 |
MP | AsSeS3N5F6 | data_[As4Se4S12N20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [12.1700]
_cell_length_b [6.8520]
_cell_length_c [13.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AsSeS3N5F6]
_chemical_formula_sum '[As4 Se4 S12 N20 F24]'
_cell_volume [1091.4894]
_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 2 0.4946 0.1489 0.0954 1
As As1 2 0.9963 0.0743 0.6019 1
Se Se2 2 0.1261 0.3425 0.9201 1
Se Se3 2 0.8661 0.3397 0.2751 1
S S4 2 0.2288 0.4228 0.2699 1
S S5 2 0.2900 0.3391 0.4801 1
S S6 2 0.3037 0.1848 0.7969 1
S S7 2 0.6873 0.1840 0.3967 1
S S8 2 0.7021 0.3425 0.7121 1
S S9 2 0.7613 0.4221 0.9228 1
N N10 2 0.1150 0.4961 0.3075 1
N N11 2 0.2121 0.4974 0.0140 1
N N12 2 0.2268 0.1535 0.8837 1
N N13 2 0.3117 0.3150 0.3654 1
N N14 2 0.3163 0.3901 0.7477 1
N N15 2 0.6726 0.3916 0.4426 1
N N16 2 0.6807 0.3115 0.8264 1
N N17 2 0.7677 0.1484 0.3131 1
N N18 2 0.7778 0.4890 0.1802 1
N N19 2 0.8757 0.4964 0.8868 1
F F20 2 0.0016 0.1863 0.0998 1
F F21 2 0.0046 0.0769 0.4674 1
F F22 2 0.1426 0.0805 0.6219 1
F F23 2 0.3531 0.1466 0.1174 1
F F24 2 0.4670 0.0125 0.4898 1
F F25 2 0.4701 0.3518 0.0120 1
F F26 2 0.5173 0.0550 0.6787 1
F F27 2 0.5238 0.3097 0.2008 1
F F28 2 0.6361 0.1499 0.0733 1
F F29 2 0.8500 0.0623 0.5823 1
F F30 2 0.9884 0.0659 0.7365 1
F F31 2 0.9908 0.3315 0.6040 1
] | 2.539 | 0.365 | 0.5091 | 0.2393 |
MP | Cs2O2 | data_[Cs4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3947]
_cell_length_b [6.5784]
_cell_length_c [7.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2O2]
_chemical_formula_sum '[Cs4 O4]'
_cell_volume [220.9307]
_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 0.0000 0.0000 0.2563 1
O O1 4 0.0000 0.3846 0.0000 1
] | 1.65 | 0.0 | 0.4135 | 0.0 |
MP | Te | data_[Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [4.5067]
_cell_length_b [4.5067]
_cell_length_c [5.9621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [Te]
_chemical_formula_sum '[Te3]'
_cell_volume [104.8713]
_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
[
Te Te0 3 0.0000 0.2691 0.3333 1
] | 0.561 | 0.001 | 0.221 | 0.0024 |
MP | Ba2Li3Y3(MoO4)8 | data_[Ba2Li3Y3Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2931]
_cell_length_b [6.9766]
_cell_length_c [19.3271]
_cell_angle_alpha [89.0527]
_cell_angle_beta [88.9021]
_cell_angle_gamma [68.0407]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Li3Y3(MoO4)8]
_chemical_formula_sum '[Ba2 Li3 Y3 Mo8 O32]'
_cell_volume [661.7746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0285 0.9416 0.7374 1
Ba Ba1 1 0.9694 0.0595 0.2657 1
Li Li2 1 0.3091 0.3706 0.7424 1
Li Li3 1 0.6941 0.6261 0.2589 1
Li Li4 1 0.8498 0.2926 0.4648 1
Y Y5 1 0.1429 0.7052 0.9678 1
Y Y6 1 0.1511 0.7066 0.5283 1
Y Y7 1 0.8569 0.2953 0.0335 1
Mo Mo8 1 0.2644 0.4791 0.1506 1
Mo Mo9 1 0.2671 0.4739 0.3507 1
Mo Mo10 1 0.4292 0.1179 0.5899 1
Mo Mo11 1 0.4524 0.1203 0.9083 1
Mo Mo12 1 0.5482 0.8792 0.0918 1
Mo Mo13 1 0.5685 0.8835 0.4084 1
Mo Mo14 1 0.7345 0.5245 0.6502 1
Mo Mo15 1 0.7361 0.5213 0.8498 1
O O16 1 0.0002 0.6994 0.3179 1
O O17 1 0.0657 0.3970 0.2096 1
O O18 1 0.0758 0.5192 0.0674 1
O O19 1 0.1065 0.2914 0.3628 1
O O20 1 0.1799 0.3421 0.5486 1
O O21 1 0.2219 0.0377 0.9636 1
O O22 1 0.2265 0.0889 0.1023 1
O O23 1 0.2699 0.9556 0.4651 1
O O24 1 0.2787 0.7178 0.1752 1
O O25 1 0.2907 0.1757 0.8276 1
O O26 1 0.3027 0.9096 0.6059 1
O O27 1 0.3910 0.7040 0.8681 1
O O28 1 0.4015 0.5270 0.4310 1
O O29 1 0.4586 0.8303 0.3253 1
O O30 1 0.4759 0.5983 0.7184 1
O O31 1 0.4896 0.3377 0.9565 1
O O32 1 0.5119 0.6616 0.0431 1
O O33 1 0.5231 0.4040 0.2813 1
O O34 1 0.5386 0.1673 0.6738 1
O O35 1 0.5859 0.4858 0.5714 1
O O36 1 0.6094 0.2953 0.1317 1
O O37 1 0.6817 0.0921 0.3937 1
O O38 1 0.7098 0.8240 0.1723 1
O O39 1 0.7203 0.2837 0.8242 1
O O40 1 0.7351 0.0269 0.5379 1
O O41 1 0.7747 0.9104 0.8972 1
O O42 1 0.7781 0.9616 0.0360 1
O O43 1 0.8337 0.6749 0.4539 1
O O44 1 0.9066 0.7042 0.6353 1
O O45 1 0.9262 0.4803 0.9328 1
O O46 1 0.9323 0.6029 0.7895 1
O O47 1 0.9952 0.2962 0.6821 1
] | 2.243 | 0.047 | 0.4808 | 0.0518 |
MP | Na3NbAs2O9 | data_[Na12Nb4As8O36]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8285]
_cell_length_b [8.6837]
_cell_length_c [10.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3NbAs2O9]
_chemical_formula_sum '[Na12 Nb4 As8 O36]'
_cell_volume [873.1329]
_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 0.1657 0.5478 0.4927 1
Na Na1 4 0.2004 0.2365 0.6462 1
Na Na2 4 0.4669 0.5458 0.2418 1
Nb Nb3 4 0.2201 0.5771 0.8854 1
As As4 4 0.0684 0.6761 0.1394 1
As As5 4 0.4265 0.2389 0.9741 1
O O6 4 0.0181 0.5008 0.8708 1
O O7 4 0.0371 0.1850 0.9528 1
O O8 4 0.1175 0.7169 0.3068 1
O O9 4 0.2189 0.6479 0.0951 1
O O10 4 0.2249 0.0024 0.2356 1
O O11 4 0.3278 0.0993 0.4998 1
O O12 4 0.3762 0.0921 0.0508 1
O O13 4 0.3993 0.7055 0.9342 1
O O14 4 0.4134 0.2158 0.8158 1
] | 3.154 | 0.0 | 0.5601 | 0.0 |
MP | LiV2PO7 | data_[Li2V4P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1218]
_cell_length_b [9.6702]
_cell_length_c [5.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV2PO7]
_chemical_formula_sum '[Li2 V4 P2 O14]'
_cell_volume [258.7940]
_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 0.0515 0.3654 0.6309 1
V V1 2 0.1335 0.1719 0.1404 1
V V2 2 0.3552 0.8622 0.9664 1
P P3 2 0.3863 0.6019 0.3790 1
O O4 2 0.0904 0.7886 0.7221 1
O O5 2 0.1608 0.9889 0.1368 1
O O6 2 0.2028 0.7034 0.1768 1
O O7 2 0.2219 0.5209 0.5270 1
O O8 2 0.3158 0.2861 0.9504 1
O O9 2 0.4088 0.2001 0.4494 1
O O10 2 0.4549 0.0107 0.7742 1
] | 1.541 | 0.091 | 0.3992 | 0.0864 |
MP | CrTc2Ge | data_[Cr2Tc4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6824]
_cell_length_b [9.7054]
_cell_length_c [15.3462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CrTc2Ge]
_chemical_formula_sum '[Cr2 Tc4 Ge2]'
_cell_volume [1442.1008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.0000 0.2595 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
] | 0.204 | 3.248 | 0.1098 | 0.8181 |
MP | Ca6Al7O16F | data_[Ca24Al28O64F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.1744]
_cell_length_b [12.1744]
_cell_length_c [11.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca6Al7O16F]
_chemical_formula_sum '[Ca24 Al28 O64 F4]'
_cell_volume [1760.3185]
_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 0.0000 0.0000 0.3046 1
Ca Ca1 8 0.1121 0.7500 0.1250 1
Ca Ca2 8 0.1338 0.2500 0.6250 1
Al Al3 16 0.0171 0.2718 0.3916 1
Al Al4 8 0.1272 0.7500 0.6250 1
Al Al5 4 0.0000 0.0000 0.0000 1
O O6 16 0.0362 0.6915 0.5265 1
O O7 16 0.0603 0.3997 0.3358 1
O O8 16 0.0678 0.6884 0.9398 1
O O9 16 0.1494 0.2165 0.4293 1
F F10 4 0.0000 0.0000 0.5000 1
] | 3.875 | 0.0 | 0.61 | 0.0 |
MP | Rb2Bi8Se13 | data_[Rb4Bi16Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.8937]
_cell_length_b [4.2210]
_cell_length_c [25.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2Bi8Se13]
_chemical_formula_sum '[Rb4 Bi16 Se26]'
_cell_volume [1472.7984]
_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 0.2772 0.2500 0.6383 1
Rb Rb1 2 0.4187 0.7500 0.8810 1
Bi Bi2 2 0.0463 0.7500 0.9300 1
Bi Bi3 2 0.0499 0.7500 0.4405 1
Bi Bi4 2 0.1166 0.2500 0.3076 1
Bi Bi5 2 0.1250 0.2500 0.7876 1
Bi Bi6 2 0.1909 0.7500 0.1693 1
Bi Bi7 2 0.2772 0.2500 0.0321 1
Bi Bi8 2 0.4284 0.7500 0.4363 1
Bi Bi9 2 0.4364 0.2500 0.2675 1
Se Se10 2 0.0265 0.2500 0.6807 1
Se Se11 2 0.0367 0.2500 0.1825 1
Se Se12 2 0.0992 0.7500 0.5509 1
Se Se13 2 0.1035 0.7500 0.0484 1
Se Se14 2 0.1852 0.2500 0.9122 1
Se Se15 2 0.1902 0.2500 0.4144 1
Se Se16 2 0.2464 0.7500 0.7649 1
Se Se17 2 0.2589 0.7500 0.2797 1
Se Se18 2 0.3235 0.2500 0.1460 1
Se Se19 2 0.3878 0.2500 0.5122 1
Se Se20 2 0.4068 0.7500 0.0212 1
Se Se21 2 0.4465 0.2500 0.7611 1
Se Se22 2 0.4836 0.7500 0.6274 1
] | 0.954 | 0.008 | 0.3064 | 0.0128 |
MP | K4LiIO6 | data_[K32Li8I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.1354]
_cell_length_b [11.4577]
_cell_length_c [13.4823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4LiIO6]
_chemical_formula_sum '[K32 Li8 I8 O48]'
_cell_volume [1565.6697]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0643 0.5560 0.8907 1
K K1 8 0.1172 0.5937 0.3090 1
K K2 8 0.1649 0.0222 0.0619 1
K K3 8 0.2064 0.1904 0.6901 1
Li Li4 8 0.1989 0.7479 0.4904 1
I I5 8 0.0456 0.2456 0.3985 1
O O6 8 0.0291 0.6667 0.4918 1
O O7 8 0.0329 0.6502 0.6955 1
O O8 8 0.1097 0.1463 0.2949 1
O O9 8 0.1134 0.6514 0.0946 1
O O10 8 0.1393 0.1488 0.4938 1
O O11 8 0.2021 0.1584 0.8954 1
] | 2.312 | 0.0 | 0.4877 | 0.0 |
MP | TbGaO3 | data_[Tb6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5026]
_cell_length_b [5.5026]
_cell_length_c [13.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TbGaO3]
_chemical_formula_sum '[Tb6 Ga6 O18]'
_cell_volume [341.3907]
_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
[
Tb Tb0 6 0.0000 0.0000 0.2500 1
Ga Ga1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4068 0.2500 1
] | 3.714 | 0.106 | 0.5996 | 0.0971 |
MP | CuH4(OF)2 | data_[Cu2H8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [C2/m]
_cell_length_a [6.8166]
_cell_length_b [7.3377]
_cell_length_c [3.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuH4(OF)2]
_chemical_formula_sum '[Cu2 H8 O4 F4]'
_cell_volume [157.8590]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 8 0.1098 0.3388 0.2028 1
O O2 4 0.0000 0.2604 0.0000 1
F F3 4 0.2333 0.0000 0.5449 1
] | 0.266 | 0.02 | 0.1329 | 0.0264 |
MP | CIClF4 | data_[C8I8Cl8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.3290]
_cell_length_b [7.4790]
_cell_length_c [20.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CIClF4]
_chemical_formula_sum '[C8 I8 Cl8 F32]'
_cell_volume [1134.5767]
_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
[
C C0 8 0.0000 0.2181 0.0793 1
I I1 8 0.0000 0.1557 0.1857 1
Cl Cl2 8 0.0000 0.1564 0.8508 1
F F3 16 0.1495 0.1461 0.0524 1
F F4 8 0.0000 0.0711 0.6976 1
F F5 8 0.0000 0.1052 0.5706 1
] | 2.683 | 0.135 | 0.5219 | 0.1166 |
MP | Na3LiTi2F12 | data_[Na6Li2Ti4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [5.2406]
_cell_length_b [5.2406]
_cell_length_c [18.4633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na3LiTi2F12]
_chemical_formula_sum '[Na6 Li2 Ti4 F24]'
_cell_volume [507.0713]
_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 4 0.0000 0.5000 0.3108 1
Na Na1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.0000 0.0000 1
Ti Ti3 4 0.0000 0.5000 0.1244 1
F F4 8 0.1473 0.2989 0.1975 1
F F5 8 0.1503 0.2860 0.0510 1
F F6 8 0.2086 0.7905 0.6164 1
] | 4.775 | 0.0 | 0.6616 | 0.0 |
MP | YV(TeO4)2 | data_[Y8V8Te16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.3965]
_cell_length_b [8.2016]
_cell_length_c [21.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [YV(TeO4)2]
_chemical_formula_sum '[Y8 V8 Te16 O64]'
_cell_volume [1311.8808]
_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
[
Y Y0 8 0.2486 0.0000 0.0000 1
V V1 8 0.2500 0.0053 0.2500 1
Te Te2 8 0.0000 0.1782 0.8664 1
Te Te3 8 0.0000 0.1886 0.6114 1
O O4 16 0.1966 0.2438 0.0596 1
O O5 16 0.1983 0.0426 0.8362 1
O O6 8 0.0000 0.0158 0.4325 1
O O7 8 0.0000 0.0294 0.7337 1
O O8 8 0.0000 0.0649 0.9420 1
O O9 8 0.2500 0.2069 0.2500 1
] | 1.513 | 0.051 | 0.3954 | 0.0552 |
MP | AsP3H18C6(SO)6 | data_[As2P6H36C12S12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6328]
_cell_length_b [9.2875]
_cell_length_c [15.1594]
_cell_angle_alpha [80.9797]
_cell_angle_beta [75.9763]
_cell_angle_gamma [87.3978]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsP3H18C6(SO)6]
_chemical_formula_sum '[As2 P6 H36 C12 S12 O12]'
_cell_volume [1164.6003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.4961 0.2044 0.2654 1
P P1 2 0.2375 0.5541 0.8410 1
P P2 2 0.2578 0.2743 0.4562 1
P P3 2 0.4577 0.9299 0.1654 1
H H4 2 0.0689 0.8165 0.1742 1
H H5 2 0.0833 0.9703 0.6135 1
H H6 2 0.1132 0.5555 0.6780 1
H H7 2 0.1157 0.9916 0.1971 1
H H8 2 0.1172 0.3601 0.6871 1
H H9 2 0.1432 0.8289 0.2738 1
H H10 2 0.1439 0.6441 0.4537 1
H H11 2 0.1663 0.6438 0.0238 1
H H12 2 0.1834 0.4611 0.0811 1
H H13 2 0.1841 0.1543 0.9875 1
H H14 2 0.1938 0.9655 0.4971 1
H H15 2 0.2012 0.1397 0.8689 1
H H16 2 0.2301 0.9800 0.9483 1
H H17 2 0.2328 0.5620 0.3534 1
H H18 2 0.2942 0.0071 0.5810 1
H H19 2 0.3008 0.4573 0.6635 1
H H20 2 0.3483 0.5808 0.4350 1
H H21 2 0.3565 0.5509 0.0053 1
C C22 2 0.1491 0.8755 0.2019 1
C C23 2 0.1743 0.4548 0.7001 1
C C24 2 0.1822 0.0186 0.5584 1
C C25 2 0.2268 0.5379 0.0182 1
C C26 2 0.2287 0.5614 0.4265 1
C C27 2 0.2459 0.0986 0.9301 1
S S28 2 0.1603 0.7554 0.8172 1
S S29 2 0.2171 0.2336 0.3335 1
S S30 2 0.4422 0.1529 0.1276 1
S S31 2 0.4824 0.5421 0.7959 1
S S32 2 0.4851 0.2622 0.4549 1
S S33 2 0.4884 0.8821 0.2907 1
O O34 2 0.1415 0.1718 0.5387 1
O O35 2 0.1589 0.4360 0.7988 1
O O36 2 0.1681 0.4232 0.4799 1
O O37 2 0.1872 0.4741 0.9450 1
O O38 2 0.3073 0.8564 0.1454 1
O O39 2 0.4129 0.1349 0.9135 1
] | 3.442 | 0.123 | 0.5811 | 0.1087 |
MP | Sm2Hf2(MoO4)7 | data_[Sm8Hf8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.2167]
_cell_length_b [10.0081]
_cell_length_c [14.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2Hf2(MoO4)7]
_chemical_formula_sum '[Sm8 Hf8 Mo28 O112]'
_cell_volume [2757.3014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1371 0.0126 0.9375 1
Hf Hf1 8 0.1161 0.4642 0.1880 1
Mo Mo2 8 0.0605 0.1288 0.1467 1
Mo Mo3 8 0.1577 0.3872 0.4766 1
Mo Mo4 8 0.2434 0.2560 0.8251 1
Mo Mo5 4 0.0000 0.2988 0.7500 1
O O6 8 0.0192 0.0464 0.3979 1
O O7 8 0.0401 0.4017 0.6817 1
O O8 8 0.0478 0.3118 0.1257 1
O O9 8 0.0627 0.1979 0.8412 1
O O10 8 0.1024 0.1013 0.2812 1
O O11 8 0.1117 0.0594 0.0846 1
O O12 8 0.1176 0.4924 0.5444 1
O O13 8 0.1246 0.4281 0.3397 1
O O14 8 0.1434 0.2170 0.4958 1
O O15 8 0.1888 0.1290 0.8332 1
O O16 8 0.1912 0.3861 0.7396 1
O O17 8 0.1932 0.3200 0.2172 1
O O18 8 0.2154 0.1761 0.0507 1
O O19 8 0.2463 0.4176 0.5282 1
] | 3.293 | 0.0 | 0.5705 | 0.0 |
MP | RbSb2 | data_[Rb4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1975]
_cell_length_b [4.2386]
_cell_length_c [8.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbSb2]
_chemical_formula_sum '[Rb4 Sb8]'
_cell_volume [509.1043]
_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 0.1647 0.0000 0.6978 1
Sb Sb1 4 0.0653 0.5000 0.3136 1
Sb Sb2 4 0.0952 0.0000 0.1075 1
] | 0.268 | 0.0 | 0.1336 | 0.0 |
MP | CdH2(SO4)2 | data_[Cd4H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4466]
_cell_length_b [13.6914]
_cell_length_c [8.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH2(SO4)2]
_chemical_formula_sum '[Cd4 H8 S8 O32]'
_cell_volume [648.8370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2776 0.5463 0.2454 1
H H1 4 0.0700 0.2456 0.0727 1
H H2 4 0.4032 0.7234 0.6969 1
S S3 4 0.2029 0.5936 0.6250 1
S S4 4 0.2473 0.1423 0.4441 1
O O5 4 0.0271 0.1537 0.3425 1
O O6 4 0.0556 0.0791 0.8393 1
O O7 4 0.2268 0.6381 0.4715 1
O O8 4 0.2367 0.2263 0.5686 1
O O9 4 0.2617 0.0481 0.5213 1
O O10 4 0.3045 0.6709 0.7457 1
O O11 4 0.3468 0.5040 0.6485 1
O O12 4 0.4784 0.1644 0.3664 1
] | 4.361 | 0.006 | 0.6391 | 0.0101 |
MP | Li7Cr2O8 | data_[Li7Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1766]
_cell_length_b [5.1861]
_cell_length_c [7.8101]
_cell_angle_alpha [70.8698]
_cell_angle_beta [83.0245]
_cell_angle_gamma [68.5307]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Cr2O8]
_chemical_formula_sum '[Li7 Cr2 O8]'
_cell_volume [184.3487]
_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 0.2402 0.7710 0.9891 1
Li Li1 1 0.2613 0.9483 0.5624 1
Li Li2 1 0.2767 0.2021 0.2024 1
Li Li3 1 0.7111 0.8090 0.8026 1
Li Li4 1 0.7414 0.0389 0.4523 1
Li Li5 1 0.7551 0.4994 0.5887 1
Li Li6 1 0.7628 0.2377 0.9946 1
Cr Cr7 1 0.2756 0.3887 0.7628 1
Cr Cr8 1 0.7136 0.6023 0.2351 1
O O9 1 0.0025 0.6971 0.6316 1
O O10 1 0.1634 0.1828 0.9725 1
O O11 1 0.4791 0.1633 0.6331 1
O O12 1 0.5009 0.5633 0.8022 1
O O13 1 0.5181 0.4434 0.1714 1
O O14 1 0.5437 0.8311 0.3660 1
O O15 1 0.8386 0.8017 0.0398 1
O O16 1 0.9620 0.3102 0.3787 1
] | 0.538 | 0.051 | 0.2151 | 0.0552 |
MP | Zr3N2O3 | data_[Zr12N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0870]
_cell_length_b [10.7421]
_cell_length_c [10.7812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3N2O3]
_chemical_formula_sum '[Zr12 N8 O12]'
_cell_volume [473.3293]
_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 8 0.0000 0.1433 0.0566 1
Zr Zr1 4 0.0000 0.1921 0.7500 1
N N2 8 0.0000 0.2990 0.5788 1
O O3 8 0.0000 0.0437 0.6159 1
O O4 4 0.0000 0.2457 0.2500 1
] | 2.66 | 0.004 | 0.5199 | 0.0073 |
MP | LiHS | data_[Li8H8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [12.3310]
_cell_length_b [3.9573]
_cell_length_c [7.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [LiHS]
_chemical_formula_sum '[Li8 H8 S8]'
_cell_volume [386.2802]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1250 0.4997 0.9969 1
H H1 4 0.0000 0.1451 0.2500 1
H H2 4 0.2500 0.0000 0.1762 1
S S3 4 0.0000 0.4866 0.2500 1
S S4 4 0.2500 0.0000 0.0056 1
] | 3.888 | 0.002 | 0.6108 | 0.0042 |
MP | La2MgSe4 | data_[La16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.8210]
_cell_length_b [8.2948]
_cell_length_c [13.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [La2MgSe4]
_chemical_formula_sum '[La16 Mg8 Se32]'
_cell_volume [1577.6339]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1089 0.8865 0.6852 1
La La1 4 0.1266 0.3850 0.3255 1
La La2 4 0.1351 0.6314 0.9939 1
La La3 4 0.1357 0.1310 0.9928 1
Mg Mg4 4 0.1119 0.3851 0.6936 1
Mg Mg5 4 0.1260 0.8802 0.3202 1
Se Se6 4 0.0099 0.8835 0.8801 1
Se Se7 4 0.0264 0.3731 0.8669 1
Se Se8 4 0.0268 0.3847 0.1289 1
Se Se9 4 0.0484 0.8745 0.1409 1
Se Se10 4 0.2089 0.8819 0.4949 1
Se Se11 4 0.2100 0.3819 0.5247 1
Se Se12 4 0.2313 0.1371 0.7727 1
Se Se13 4 0.2346 0.6397 0.7768 1
] | 1.346 | 0.051 | 0.3716 | 0.0552 |
MP | Al2ZnO4 | data_[Al8Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7103]
_cell_length_b [5.8335]
_cell_length_c [8.2272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Al2ZnO4]
_chemical_formula_sum '[Al8 Zn4 O16]'
_cell_volume [274.0572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.2500 0.1353 1
Zn Zn2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0045 0.2680 1
O O4 8 0.2349 0.2500 0.4927 1
] | 3.03 | 0.127 | 0.5506 | 0.1113 |
MP | Nd2NiO4 | data_[Nd8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4222]
_cell_length_b [12.1843]
_cell_length_c [5.6821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd2NiO4]
_chemical_formula_sum '[Nd8 Ni4 O16]'
_cell_volume [375.3900]
_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
[
Nd Nd0 8 0.0000 0.1370 0.4826 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1797 0.0708 1
O O3 8 0.2500 0.0205 0.7500 1
] | 1.312 | 0.074 | 0.3665 | 0.0737 |
MP | Cs2BaO2 | data_[Cs8Ba4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.5045]
_cell_length_b [7.0511]
_cell_length_c [7.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cs2BaO2]
_chemical_formula_sum '[Cs8 Ba4 O8]'
_cell_volume [596.8086]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1591 0.4125 0.5968 1
Ba Ba1 4 0.0000 0.0267 0.2500 1
O O2 8 0.1058 0.1931 0.9754 1
] | 1.455 | 0.053 | 0.3874 | 0.0569 |
MP | Rb2MnH12(SeO7)2 | data_[Rb4Mn2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0038]
_cell_length_b [13.0622]
_cell_length_c [9.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MnH12(SeO7)2]
_chemical_formula_sum '[Rb4 Mn2 H24 Se4 O28]'
_cell_volume [828.5550]
_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 4 0.3181 0.6229 0.0792 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0023 0.1716 0.1303 1
H H3 4 0.0735 0.0826 0.2544 1
H H4 4 0.1435 0.2340 0.8823 1
H H5 4 0.3232 0.1052 0.0647 1
H H6 4 0.3477 0.0531 0.8463 1
H H7 4 0.4570 0.5664 0.7037 1
Se Se8 4 0.2273 0.1965 0.5144 1
O O9 4 0.0252 0.5986 0.3452 1
O O10 4 0.0632 0.2097 0.6099 1
O O11 4 0.1932 0.5728 0.6437 1
O O12 4 0.2201 0.0813 0.4354 1
O O13 4 0.2364 0.0632 0.9848 1
O O14 4 0.3983 0.0486 0.7602 1
O O15 4 0.4549 0.2428 0.5967 1
] | 0.767 | 0.32 | 0.269 | 0.2184 |
MP | Ca3V2O8 | data_[Ca6V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7825]
_cell_length_b [5.5850]
_cell_length_c [7.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3V2O8]
_chemical_formula_sum '[Ca6 V4 O16]'
_cell_volume [347.2948]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1949 0.0000 0.5908 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
V V2 4 0.0940 0.5000 0.7858 1
O O3 8 0.0187 0.2433 0.3053 1
O O4 4 0.1782 0.5000 0.0553 1
O O5 4 0.2362 0.5000 0.7014 1
] | 3.478 | 0.037 | 0.5837 | 0.0429 |
MP | La5Sm3V2Cr6O24 | data_[La10Sm6V4Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.8436]
_cell_length_b [11.0604]
_cell_length_c [11.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La5Sm3V2Cr6O24]
_chemical_formula_sum '[La10 Sm6 V4 Cr12 O48]'
_cell_volume [962.6549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.5000 0.2500 0.5006 1
La La1 2 0.0000 0.0000 0.2502 1
La La2 2 0.5000 0.0000 0.2518 1
La La3 2 0.5000 0.0000 0.7497 1
Sm Sm4 4 0.0000 0.2493 0.4994 1
Sm Sm5 2 0.0000 0.0000 0.7483 1
V V6 4 0.2488 0.0000 0.9993 1
Cr Cr7 8 0.2488 0.2497 0.7499 1
Cr Cr8 4 0.2489 0.0000 0.5004 1
O O9 8 0.2451 0.1256 0.8736 1
O O10 8 0.2459 0.1249 0.6249 1
O O11 8 0.2476 0.1260 0.3763 1
O O12 8 0.2489 0.1263 0.1254 1
O O13 4 0.0000 0.2483 0.7498 1
O O14 4 0.5000 0.2497 0.7502 1
O O15 2 0.0000 0.0000 0.5019 1
O O16 2 0.0000 0.0000 0.9964 1
O O17 2 0.5000 0.0000 0.0018 1
O O18 2 0.5000 0.0000 0.5002 1
] | 0.927 | 0.137 | 0.3013 | 0.1179 |
MP | RbMgCrF6 | data_[Rb4Mg4Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3136]
_cell_length_b [7.3485]
_cell_length_c [10.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbMgCrF6]
_chemical_formula_sum '[Rb4 Mg4 Cr4 F24]'
_cell_volume [560.0531]
_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 0.0000 0.2500 0.6212 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 16 0.1909 0.0512 0.1228 1
F F4 4 0.0000 0.2500 0.3200 1
F F5 4 0.0000 0.2500 0.9322 1
] | 3.382 | 0.094 | 0.5769 | 0.0886 |
MP | TaAg7S6 | data_[Ta1Ag7S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5361]
_cell_length_b [7.6157]
_cell_length_c [7.6199]
_cell_angle_alpha [92.6084]
_cell_angle_beta [117.9016]
_cell_angle_gamma [118.3642]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaAg7S6]
_chemical_formula_sum '[Ta1 Ag7 S6]'
_cell_volume [319.2824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.9836 0.4862 0.5054 1
Ag Ag1 1 0.0636 0.7183 0.0647 1
Ag Ag2 1 0.0842 0.1843 0.3016 1
Ag Ag3 1 0.0926 0.9712 0.6195 1
Ag Ag4 1 0.4195 0.0174 0.4855 1
Ag Ag5 1 0.4537 0.1945 0.0877 1
Ag Ag6 1 0.6165 0.6194 0.6756 1
Ag Ag7 1 0.8856 0.2622 0.8831 1
S S8 1 0.0060 0.0035 0.9637 1
S S9 1 0.2157 0.5980 0.8647 1
S S10 1 0.2420 0.6129 0.3860 1
S S11 1 0.5214 0.2859 0.7786 1
S S12 1 0.7292 0.6002 0.3861 1
S S13 1 0.7484 0.1140 0.3698 1
] | 0.685 | 0.058 | 0.2509 | 0.061 |
MP | CsTaN2 | data_[Cs4Ta4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.2853]
_cell_length_b [6.2853]
_cell_length_c [8.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CsTaN2]
_chemical_formula_sum '[Cs4 Ta4 N8]'
_cell_volume [352.0812]
_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 0.5000 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
N N2 8 0.0436 0.7500 0.1250 1
] | 2.145 | 0.0 | 0.4707 | 0.0 |
MP | KLa(MoO4)2 | data_[K4La4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0738]
_cell_length_b [10.7696]
_cell_length_c [8.0362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLa(MoO4)2]
_chemical_formula_sum '[K4 La4 Mo8 O32]'
_cell_volume [714.5162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2005 0.7500 1
La La1 4 0.0000 0.2294 0.2500 1
Mo Mo2 8 0.1931 0.4975 0.7391 1
O O3 8 0.0247 0.3947 0.4760 1
O O4 8 0.1315 0.0754 0.1912 1
O O5 8 0.1903 0.4241 0.9346 1
O O6 8 0.2297 0.1539 0.6335 1
] | 3.335 | 0.0 | 0.5735 | 0.0 |
MP | Er3Ga2 | data_[Er48Ga32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.5112]
_cell_length_b [11.5112]
_cell_length_c [14.7353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Er3Ga2]
_chemical_formula_sum '[Er48 Ga32]'
_cell_volume [1952.5255]
_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
[
Er Er0 32 0.0673 0.2024 0.1339 1
Er Er1 8 0.0000 0.5000 0.1478 1
Er Er2 8 0.1684 0.3316 0.5000 1
Ga Ga3 16 0.1776 0.3224 0.7020 1
Ga Ga4 8 0.1157 0.6157 0.5000 1
Ga Ga5 4 0.0000 0.0000 0.0000 1
Ga Ga6 4 0.0000 0.0000 0.2500 1
] | 0.002 | 0.0 | 0.0029 | 0.0 |
MP | Rb2DyAuCl6 | data_[Rb8Dy4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7872]
_cell_length_b [10.7872]
_cell_length_c [10.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2DyAuCl6]
_chemical_formula_sum '[Rb8 Dy4 Au4 Cl24]'
_cell_volume [1255.2293]
_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 8 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2444 1
] | 2.189 | 0.113 | 0.4753 | 0.1019 |
MP | LiCo(PO3)4 | data_[Li4Co4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [C2/c]
_cell_length_a [11.9364]
_cell_length_b [8.3682]
_cell_length_c [9.7749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCo(PO3)4]
_chemical_formula_sum '[Li4 Co4 P16 O48]'
_cell_volume [866.3245]
_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 0.0444 0.2500 1
Co Co1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0047 0.2637 0.9717 1
P P3 8 0.1902 0.4939 0.1969 1
O O4 8 0.0308 0.1191 0.9070 1
O O5 8 0.0619 0.2544 0.4271 1
O O6 8 0.0730 0.3928 0.6655 1
O O7 8 0.1366 0.3576 0.0679 1
O O8 8 0.2121 0.0858 0.3300 1
O O9 8 0.2355 0.4228 0.3547 1
] | 1.028 | 0.031 | 0.3199 | 0.0374 |
MP | Na2TiS2O | data_[Na8Ti4S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9299]
_cell_length_b [13.7201]
_cell_length_c [5.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TiS2O]
_chemical_formula_sum '[Na8 Ti4 S8 O4]'
_cell_volume [506.1185]
_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 0.2139 0.0578 0.3521 1
Na Na1 4 0.3961 0.6395 0.4553 1
Ti Ti2 4 0.0214 0.6829 0.8374 1
S S3 4 0.1916 0.0583 0.8522 1
S S4 4 0.3604 0.6430 0.9412 1
O O5 4 0.0201 0.2086 0.3686 1
] | 2.48 | 0.0 | 0.5037 | 0.0 |
MP | Tb2MgS4 | data_[Tb8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6532]
_cell_length_b [3.8647]
_cell_length_c [13.4925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb8 Mg4 S16]'
_cell_volume [659.8014]
_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
[
Tb Tb0 4 0.1175 0.2500 0.9242 1
Tb Tb1 4 0.1385 0.2500 0.2945 1
Mg Mg2 4 0.1111 0.7500 0.5465 1
S S3 4 0.0082 0.7500 0.3846 1
S S4 4 0.0272 0.2500 0.1166 1
S S5 4 0.2254 0.2500 0.7512 1
S S6 4 0.2378 0.2500 0.4840 1
] | 1.949 | 0.07 | 0.4495 | 0.0706 |
MP | PtN2 | data_[Pt2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [3.7644]
_cell_length_b [4.8759]
_cell_length_c [3.2003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PtN2]
_chemical_formula_sum '[Pt2 N4]'
_cell_volume [58.7402]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
N N1 4 0.1491 0.4149 0.0000 1
] | 0.592 | 0.254 | 0.2288 | 0.1855 |
MP | YSeCl | data_[Y4Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8697]
_cell_length_b [6.8697]
_cell_length_c [6.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YSeCl]
_chemical_formula_sum '[Y4 Se4 Cl4]'
_cell_volume [324.2065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
] | 1.894 | 0.829 | 0.4432 | 0.4067 |
MP | CaAlFe3O7 | data_[Ca8Al8Fe24O56]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5242]
_cell_length_b [10.7119]
_cell_length_c [11.9781]
_cell_angle_alpha [94.0884]
_cell_angle_beta [111.2212]
_cell_angle_gamma [110.3677]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAlFe3O7]
_chemical_formula_sum '[Ca8 Al8 Fe24 O56]'
_cell_volume [1149.6019]
_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 2 0.0275 0.8874 0.0792 1
Ca Ca1 2 0.0455 0.4005 0.0846 1
Ca Ca2 2 0.4059 0.8465 0.8303 1
Ca Ca3 2 0.4211 0.3186 0.8329 1
Al Al4 2 0.2522 0.0247 0.9241 1
Al Al5 2 0.2588 0.5195 0.9180 1
Al Al6 2 0.3297 0.8088 0.0734 1
Al Al7 2 0.3399 0.3168 0.0864 1
Fe Fe8 2 0.0028 0.5931 0.6304 1
Fe Fe9 2 0.0696 0.2874 0.6448 1
Fe Fe10 2 0.1045 0.1866 0.2280 1
Fe Fe11 2 0.1232 0.6792 0.2276 1
Fe Fe12 2 0.1269 0.9791 0.6349 1
Fe Fe13 2 0.1869 0.9686 0.3716 1
Fe Fe14 2 0.2568 0.7507 0.5129 1
Fe Fe15 2 0.2570 0.2557 0.5131 1
Fe Fe16 2 0.3266 0.5380 0.6539 1
Fe Fe17 2 0.3730 0.5287 0.3704 1
Fe Fe18 2 0.4237 0.2142 0.3529 1
Fe Fe19 2 0.4915 0.9105 0.3633 1
O O20 2 0.0010 0.3058 0.2417 1
O O21 2 0.0171 0.8052 0.2490 1
O O22 2 0.0653 0.6062 0.3737 1
O O23 2 0.0679 0.9548 0.9098 1
O O24 2 0.0720 0.4572 0.9017 1
O O25 2 0.0747 0.0950 0.3750 1
O O26 2 0.1316 0.8679 0.5003 1
O O27 2 0.1397 0.3766 0.5183 1
O O28 2 0.1601 0.7526 0.0897 1
O O29 2 0.1705 0.2634 0.1033 1
O O30 2 0.1880 0.1738 0.6381 1
O O31 2 0.2074 0.6586 0.6418 1
O O32 2 0.2301 0.0677 0.2464 1
O O33 2 0.2398 0.5676 0.2451 1
O O34 2 0.2561 0.9688 0.7825 1
O O35 2 0.2580 0.4451 0.7757 1
O O36 2 0.3010 0.8434 0.3755 1
O O37 2 0.3081 0.3310 0.3740 1
O O38 2 0.3169 0.2034 0.9596 1
O O39 2 0.3383 0.7010 0.9581 1
O O40 2 0.3696 0.1319 0.5003 1
O O41 2 0.3705 0.9702 0.0360 1
O O42 2 0.3753 0.4760 0.0450 1
O O43 2 0.3793 0.6331 0.5190 1
O O44 2 0.4347 0.4125 0.6412 1
O O45 2 0.4501 0.8958 0.6406 1
O O46 2 0.4696 0.8196 0.2167 1
O O47 2 0.4821 0.3093 0.2253 1
] | 1.83 | 0.036 | 0.4357 | 0.042 |
MP | Na2TiH4O5 | data_[Na4Ti2H8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [3.0570]
_cell_length_b [4.2223]
_cell_length_c [21.6955]
_cell_angle_alpha [92.2993]
_cell_angle_beta [92.5090]
_cell_angle_gamma [90.1278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2TiH4O5]
_chemical_formula_sum '[Na4 Ti2 H8 O10]'
_cell_volume [279.5468]
_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 0.4746 0.9822 0.4210 1
Na Na1 2 0.4746 0.4846 0.9210 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Ti Ti3 1 0.0000 0.5000 0.5000 1
H H4 2 0.1619 0.5035 0.1968 1
H H5 2 0.1622 0.9641 0.6962 1
H H6 2 0.4759 0.1890 0.7381 1
H H7 2 0.4846 0.3057 0.2382 1
O O8 2 0.4672 0.9874 0.7118 1
O O9 2 0.4687 0.4975 0.2121 1
O O10 2 0.4812 0.9885 0.9403 1
O O11 2 0.4812 0.4865 0.4403 1
O O12 1 0.0000 0.0000 0.5000 1
O O13 1 0.0000 0.5000 0.0000 1
] | 0.242 | 0.162 | 0.1242 | 0.1336 |
MP | K2Ga2As3 | data_[K16Ga16As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0071]
_cell_length_b [6.8624]
_cell_length_c [15.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ga2As3]
_chemical_formula_sum '[K16 Ga16 As24]'
_cell_volume [1530.3807]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0788 0.5341 0.8917 1
K K1 4 0.1445 0.0319 0.9957 1
K K2 4 0.3467 0.5536 0.9817 1
K K3 4 0.4425 0.0677 0.8983 1
Ga Ga4 4 0.0911 0.2113 0.7312 1
Ga Ga5 4 0.1837 0.7404 0.6812 1
Ga Ga6 4 0.3145 0.2258 0.6751 1
Ga Ga7 4 0.4079 0.7474 0.7411 1
As As8 4 0.0321 0.5398 0.6784 1
As As9 4 0.1654 0.0536 0.6034 1
As As10 4 0.2435 0.2019 0.8196 1
As As11 4 0.2540 0.6625 0.3233 1
As As12 4 0.3286 0.5641 0.6201 1
As As13 4 0.4736 0.0499 0.6675 1
] | 1.67 | 0.0 | 0.4161 | 0.0 |
MP | Gd2NbGaO7 | data_[Gd8Nb4Ga4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2389]
_cell_length_b [7.4400]
_cell_length_c [10.4058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Gd2NbGaO7]
_chemical_formula_sum '[Gd8 Nb4 Ga4 O28]'
_cell_volume [560.4270]
_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 0.0000 0.0000 0.5000 1
Gd Gd1 4 0.2500 0.2500 0.7500 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
Ga Ga3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2044 0.0427 0.1252 1
O O5 4 0.0000 0.2500 0.3327 1
O O6 4 0.0000 0.2500 0.6255 1
O O7 4 0.0000 0.2500 0.9198 1
] | 2.042 | 0.07 | 0.4598 | 0.0706 |
MP | Ca5(SnN3)2 | data_[Ca20Sn8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0256]
_cell_length_b [6.0249]
_cell_length_c [13.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5(SnN3)2]
_chemical_formula_sum '[Ca20 Sn8 N24]'
_cell_volume [923.9996]
_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 0.0982 0.2507 0.0296 1
Ca Ca1 8 0.1467 0.0907 0.7158 1
Ca Ca2 4 0.0000 0.3790 0.2500 1
Sn Sn3 8 0.2068 0.1360 0.4131 1
N N4 8 0.0323 0.0592 0.3641 1
N N5 8 0.1648 0.4833 0.6751 1
N N6 8 0.2407 0.4840 0.4441 1
] | 1.269 | 0.119 | 0.36 | 0.106 |
MP | KLiY2(MoO4)4 | data_[K4Li4Y8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2857]
_cell_length_b [12.8019]
_cell_length_c [19.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiY2(MoO4)4]
_chemical_formula_sum '[K4 Li4 Y8 Mo16 O64]'
_cell_volume [1326.8681]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4690 0.2500 1
Li Li1 4 0.0000 0.1863 0.2500 1
Y Y2 8 0.0005 0.3530 0.4674 1
Mo Mo3 8 0.0103 0.2423 0.6480 1
Mo Mo4 8 0.0193 0.0624 0.0916 1
O O5 8 0.1078 0.0916 0.3294 1
O O6 8 0.1287 0.3607 0.8266 1
O O7 8 0.1631 0.1701 0.0423 1
O O8 8 0.1764 0.2597 0.5666 1
O O9 8 0.2322 0.2034 0.7138 1
O O10 8 0.2336 0.0452 0.6015 1
O O11 8 0.2418 0.4805 0.5373 1
O O12 8 0.2488 0.8491 0.3675 1
] | 3.282 | 0.03 | 0.5697 | 0.0364 |
MP | Zn(InS2)2 | data_[Zn1In2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9237]
_cell_length_b [3.9237]
_cell_length_c [12.6645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn1 In2 S4]'
_cell_volume [168.8537]
_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
[
Zn Zn0 1 0.0000 0.0000 0.7033 1
In In1 1 0.3333 0.6667 0.0761 1
In In2 1 0.6667 0.3333 0.3928 1
S S3 1 0.0000 0.0000 0.4922 1
S S4 1 0.0000 0.0000 0.9902 1
S S5 1 0.3333 0.6667 0.2701 1
S S6 1 0.3333 0.6667 0.7433 1
] | 0.107 | 0.059 | 0.0678 | 0.0618 |
MP | MgF2 | data_[Mg2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.6440]
_cell_length_b [4.7350]
_cell_length_c [3.0923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg2 F4]'
_cell_volume [67.9973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
F F1 4 0.2142 0.8202 0.5000 1
] | 6.848 | 0.002 | 0.7527 | 0.0042 |
MP | C3S8 | data_[C6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9979]
_cell_length_b [9.3757]
_cell_length_c [12.5623]
_cell_angle_alpha [99.9498]
_cell_angle_beta [98.3624]
_cell_angle_gamma [90.5895]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C3S8]
_chemical_formula_sum '[C6 S16]'
_cell_volume [573.2590]
_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
[
C C0 2 0.3060 0.1432 0.2089 1
C C1 2 0.3416 0.2084 0.3170 1
C C2 2 0.3695 0.0266 0.6881 1
S S3 2 0.0970 0.1984 0.0992 1
S S4 2 0.1642 0.5510 0.1761 1
S S5 2 0.1725 0.1573 0.6566 1
S S6 2 0.1861 0.3648 0.3751 1
S S7 2 0.2964 0.3797 0.0719 1
S S8 2 0.3789 0.5342 0.3271 1
S S9 2 0.4461 0.8787 0.5939 1
S S10 2 0.4775 0.9838 0.1795 1
] | 1.744 | 0.18 | 0.4253 | 0.1444 |
MP | C2N2O5 | data_[C4N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [9.2054]
_cell_length_b [10.1966]
_cell_length_c [3.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [C2N2O5]
_chemical_formula_sum '[C4 N4 O10]'
_cell_volume [365.7913]
_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
[
C C0 4 0.0429 0.1857 0.9282 1
N N1 4 0.1215 0.4573 0.4339 1
O O2 4 0.0535 0.7681 0.7709 1
O O3 4 0.1386 0.1390 0.0864 1
O O4 2 0.0000 0.5000 0.4339 1
] | 3.426 | 0.577 | 0.58 | 0.3246 |
MP | Mn5O8 | data_[Mn10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4629]
_cell_length_b [5.8161]
_cell_length_c [4.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5O8]
_chemical_formula_sum '[Mn10 O16]'
_cell_volume [283.7953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2593 0.0000 1
Mn Mn1 4 0.2208 0.5000 0.6563 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1116 0.2258 0.3947 1
O O4 4 0.1033 0.0000 0.9082 1
O O5 4 0.1054 0.5000 0.9326 1
] | 0.55 | 0.013 | 0.2182 | 0.0188 |
MP | CsSrCl3 | data_[Cs2Sr2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0725]
_cell_length_b [8.0725]
_cell_length_c [5.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsSrCl3]
_chemical_formula_sum '[Cs2 Sr2 Cl6]'
_cell_volume [373.4336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.2269 0.2731 0.5000 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
] | 5.005 | 0.003 | 0.6734 | 0.0058 |
MP | LiNbO2 | data_[Li2Nb2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9382]
_cell_length_b [2.9382]
_cell_length_c [10.5962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiNbO2]
_chemical_formula_sum '[Li2 Nb2 O4]'
_cell_volume [79.2238]
_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 0.0000 1
Nb Nb1 2 0.3333 0.6667 0.7500 1
O O2 4 0.3333 0.6667 0.1233 1
] | 1.579 | 0.0 | 0.4043 | 0.0 |
MP | Sr(H2N)2 | data_[Sr4H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7555]
_cell_length_b [7.7800]
_cell_length_c [6.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(H2N)2]
_chemical_formula_sum '[Sr4 H16 N8]'
_cell_volume [331.6952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2494 0.6224 0.9984 1
H H1 4 0.0657 0.5343 0.3792 1
H H2 4 0.1078 0.1777 0.2421 1
H H3 4 0.3738 0.2257 0.6721 1
H H4 4 0.4761 0.0884 0.8598 1
N N5 4 0.0239 0.6152 0.2497 1
N N6 4 0.4968 0.1400 0.7262 1
] | 2.342 | 0.0 | 0.4906 | 0.0 |
MP | Na2W2O7 | data_[Na8W8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8785]
_cell_length_b [27.3379]
_cell_length_c [5.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2W2O7]
_chemical_formula_sum '[Na8 W8 O28]'
_cell_volume [585.7083]
_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 0.2835 0.4290 1
Na Na1 4 0.0000 0.4463 0.8849 1
W W2 4 0.0000 0.0528 0.8932 1
W W3 4 0.0000 0.1579 0.4051 1
O O4 4 0.0000 0.0079 0.1795 1
O O5 4 0.0000 0.0898 0.6048 1
O O6 4 0.0000 0.1053 0.1046 1
O O7 4 0.0000 0.1923 0.6808 1
O O8 4 0.0000 0.2086 0.1956 1
O O9 4 0.0000 0.3541 0.8898 1
O O10 4 0.0000 0.4532 0.3913 1
] | 2.343 | 0.0 | 0.4907 | 0.0 |
MP | V(CO3)2 | data_[V4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.6059]
_cell_length_b [7.1341]
_cell_length_c [9.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [V(CO3)2]
_chemical_formula_sum '[V4 C8 O24]'
_cell_volume [501.2678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1445 0.7367 0.6294 1
C C1 4 0.2195 0.0750 0.4051 1
C C2 4 0.2464 0.9213 0.9012 1
O O3 4 0.0744 0.2869 0.1317 1
O O4 4 0.1543 0.9523 0.4838 1
O O5 4 0.1551 0.9258 0.7868 1
O O6 4 0.1962 0.2556 0.4634 1
O O7 4 0.2056 0.5495 0.7842 1
O O8 4 0.2073 0.5654 0.4671 1
] | 1.633 | 0.101 | 0.4114 | 0.0936 |
MP | CsCrCl3 | data_[Cs4Cr4Cl12]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8837]
_cell_length_b [7.3656]
_cell_length_c [6.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCrCl3]
_chemical_formula_sum '[Cs4 Cr4 Cl12]'
_cell_volume [599.3075]
_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 0.1671 0.5000 0.7466 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.0750 0.2291 0.2309 1
Cl Cl4 4 0.1576 0.0000 0.7063 1
] | 0.153 | 0.0 | 0.0888 | 0.0 |
MP | GaCuSnSe4 | data_[Ga2Cu2Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6792]
_cell_length_b [5.6792]
_cell_length_c [11.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [GaCuSnSe4]
_chemical_formula_sum '[Ga2 Cu2 Sn2 Se8]'
_cell_volume [364.7523]
_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
[
Ga Ga0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.5000 0.7500 1
Sn Sn2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.2287 0.2330 0.8736 1
] | 0.417 | 0.004 | 0.1817 | 0.0073 |
MP | SrFeF5 | data_[Sr8Fe8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1584]
_cell_length_b [7.4102]
_cell_length_c [14.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrFeF5]
_chemical_formula_sum '[Sr8 Fe8 F40]'
_cell_volume [788.5298]
_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
[
Sr Sr0 4 0.0009 0.1579 0.6375 1
Sr Sr1 4 0.3141 0.1543 0.9129 1
Fe Fe2 4 0.1886 0.6842 0.6247 1
Fe Fe3 4 0.4930 0.6166 0.8387 1
F F4 4 0.0015 0.0077 0.1100 1
F F5 4 0.0330 0.6904 0.2062 1
F F6 4 0.0432 0.6781 0.0328 1
F F7 4 0.2996 0.0046 0.4014 1
F F8 4 0.3126 0.1594 0.7417 1
F F9 4 0.3192 0.1940 0.5676 1
F F10 4 0.3198 0.5544 0.7279 1
F F11 4 0.3458 0.6708 0.3510 1
F F12 4 0.3464 0.5755 0.5412 1
F F13 4 0.3946 0.6363 0.1439 1
] | 3.729 | 0.0 | 0.6006 | 0.0 |
MP | Li4NbFe3O8 | data_[Li4Nb1Fe3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1631]
_cell_length_b [5.7514]
_cell_length_c [6.6030]
_cell_angle_alpha [89.2218]
_cell_angle_beta [89.8032]
_cell_angle_gamma [89.8130]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbFe3O8]
_chemical_formula_sum '[Li4 Nb1 Fe3 O8]'
_cell_volume [196.0564]
_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 0.0032 0.5627 0.1255 1
Li Li1 1 0.0039 0.0848 0.3877 1
Li Li2 1 0.5057 0.9061 0.6227 1
Li Li3 1 0.5062 0.4263 0.8667 1
Nb Nb4 1 0.4945 0.9154 0.1235 1
Fe Fe5 1 0.0066 0.5848 0.6276 1
Fe Fe6 1 0.0254 0.0981 0.8497 1
Fe Fe7 1 0.4880 0.4256 0.3948 1
O O8 1 0.1044 0.4167 0.3877 1
O O9 1 0.1202 0.4256 0.8694 1
O O10 1 0.1214 0.8986 0.6238 1
O O11 1 0.1277 0.9167 0.1269 1
O O12 1 0.6067 0.0747 0.3548 1
O O13 1 0.6107 0.6037 0.1248 1
O O14 1 0.6118 0.0752 0.8884 1
O O15 1 0.6372 0.5851 0.6261 1
] | 2.546 | 0.056 | 0.5098 | 0.0594 |
MP | K2Pd(S4O13)2 | data_[K2Pd1S8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5854]
_cell_length_b [8.9470]
_cell_length_c [9.3055]
_cell_angle_alpha [73.1011]
_cell_angle_beta [89.1017]
_cell_angle_gamma [72.0631]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Pd(S4O13)2]
_chemical_formula_sum '[K2 Pd1 S8 O26]'
_cell_volume [572.9963]
_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 2 0.1286 0.7332 0.8801 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
S S2 2 0.1332 0.1888 0.5134 1
S S3 2 0.2186 0.2355 0.8013 1
S S4 2 0.3330 0.3591 0.2827 1
S S5 2 0.3750 0.8462 0.2258 1
O O6 2 0.0341 0.7133 0.5796 1
O O7 2 0.0953 0.1499 0.8754 1
O O8 2 0.1559 0.3024 0.6190 1
O O9 2 0.1626 0.0236 0.6050 1
O O10 2 0.1833 0.4058 0.1692 1
O O11 2 0.2298 0.3801 0.8303 1
O O12 2 0.2516 0.0099 0.2040 1
O O13 2 0.3001 0.4826 0.3678 1
O O14 2 0.3108 0.1861 0.4208 1
O O15 2 0.3612 0.7580 0.1225 1
O O16 2 0.4134 0.7497 0.3886 1
O O17 2 0.4141 0.1026 0.8136 1
O O18 2 0.4791 0.7059 0.7506 1
] | 4.594 | 0.002 | 0.652 | 0.0042 |
MP | Li7Fe4(P2O7)4 | data_[Li14Fe8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8881]
_cell_length_b [9.8952]
_cell_length_c [11.1501]
_cell_angle_alpha [77.6623]
_cell_angle_beta [89.8611]
_cell_angle_gamma [89.9920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Fe4(P2O7)4]
_chemical_formula_sum '[Li14 Fe8 P16 O56]'
_cell_volume [1065.7843]
_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 0.0641 0.6509 0.4694 1
Li Li1 2 0.0932 0.6512 0.9546 1
Li Li2 2 0.1073 0.0854 0.9706 1
Li Li3 2 0.2761 0.8882 0.4485 1
Li Li4 2 0.3932 0.5882 0.9701 1
Li Li5 2 0.4069 0.1534 0.9575 1
Li Li6 2 0.4099 0.1814 0.4476 1
Fe Fe7 2 0.0729 0.8006 0.6720 1
Fe Fe8 2 0.2126 0.2539 0.1798 1
Fe Fe9 2 0.2860 0.7500 0.1805 1
Fe Fe10 2 0.4215 0.3009 0.6706 1
P P11 2 0.0482 0.5241 0.2408 1
P P12 2 0.0704 0.9394 0.2416 1
P P13 2 0.1512 0.1243 0.5765 1
P P14 2 0.2066 0.3803 0.8859 1
P P15 2 0.2948 0.8806 0.8906 1
P P16 2 0.3548 0.6216 0.5733 1
P P17 2 0.4312 0.4381 0.2434 1
P P18 2 0.4559 0.0227 0.2421 1
O O19 2 0.0315 0.3780 0.2097 1
O O20 2 0.0615 0.2155 0.4814 1
O O21 2 0.0664 0.9355 0.1069 1
O O22 2 0.0774 0.1155 0.7079 1
O O23 2 0.0832 0.5220 0.3718 1
O O24 2 0.0891 0.0847 0.2690 1
O O25 2 0.1010 0.4023 0.7752 1
O O26 2 0.1365 0.6157 0.1412 1
O O27 2 0.1469 0.2735 0.9966 1
O O28 2 0.1687 0.9763 0.5584 1
O O29 2 0.1709 0.8146 0.8445 1
O O30 2 0.1771 0.8354 0.3090 1
O O31 2 0.2158 0.6873 0.5764 1
O O32 2 0.2303 0.5181 0.9196 1
O O33 2 0.2754 0.0203 0.9220 1
O O34 2 0.2918 0.1872 0.5936 1
O O35 2 0.3260 0.3324 0.3068 1
O O36 2 0.3304 0.3160 0.8327 1
O O37 2 0.3517 0.4701 0.5645 1
O O38 2 0.3648 0.7781 0.9995 1
O O39 2 0.3659 0.1076 0.1424 1
O O40 2 0.3976 0.9036 0.7739 1
O O41 2 0.4142 0.0228 0.3731 1
O O42 2 0.4200 0.5848 0.2736 1
O O43 2 0.4235 0.6246 0.7042 1
O O44 2 0.4373 0.4436 0.1072 1
O O45 2 0.4443 0.7172 0.4758 1
O O46 2 0.4741 0.8706 0.2214 1
] | 1.565 | 0.017 | 0.4024 | 0.0232 |
MP | K2RbBiSe3 | data_[K8Rb4Bi4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.0922]
_cell_length_b [10.0922]
_cell_length_c [10.0922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2RbBiSe3]
_chemical_formula_sum '[K8 Rb4 Bi4 Se12]'
_cell_volume [1027.9189]
_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 0.0718 0.9282 0.4282 1
K K1 4 0.1807 0.6807 0.8193 1
K K2 4 0.1865 0.3135 0.6865 1
Bi Bi3 4 0.0319 0.0319 0.0319 1
Se Se4 12 0.0028 0.7768 0.1058 1
] | 2.131 | 0.0 | 0.4693 | 0.0 |
MP | Cs3Tm2I9 | data_[Cs6Tm4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.6023]
_cell_length_b [8.6023]
_cell_length_c [21.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Tm2I9]
_chemical_formula_sum '[Cs6 Tm4 I18]'
_cell_volume [1386.8479]
_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 0.3333 0.6667 0.0702 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Tm Tm2 4 0.3333 0.6667 0.8439 1
I I3 12 0.1665 0.3330 0.5861 1
I I4 6 0.0152 0.5076 0.7500 1
] | 2.892 | 0.0 | 0.5396 | 0.0 |
MP | HgPb2(ClO)2 | data_[Hg2Pb4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9839]
_cell_length_b [3.9925]
_cell_length_c [7.9111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgPb2(ClO)2]
_chemical_formula_sum '[Hg2 Pb4 Cl4 O4]'
_cell_volume [319.3752]
_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 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.1827 0.0000 0.2548 1
Cl Cl2 4 0.0667 0.5000 0.8341 1
O O3 4 0.1934 0.0000 0.5667 1
] | 2.248 | 0.0 | 0.4813 | 0.0 |
MP | KTl2GaF6 | data_[K4Tl8Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9467]
_cell_length_b [8.9467]
_cell_length_c [8.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KTl2GaF6]
_chemical_formula_sum '[K4 Tl8 Ga4 F24]'
_cell_volume [716.1319]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Tl Tl1 8 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2154 1
] | 4.551 | 0.0 | 0.6497 | 0.0 |
MP | Nd2O3 | data_[Nd12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5459]
_cell_length_b [3.7072]
_cell_length_c [9.0574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2O3]
_chemical_formula_sum '[Nd12 O18]'
_cell_volume [480.7585]
_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
[
Nd Nd0 4 0.0332 0.0000 0.8117 1
Nd Nd1 4 0.1345 0.5000 0.4898 1
Nd Nd2 4 0.1907 0.5000 0.1379 1
O O3 4 0.0262 0.5000 0.6560 1
O O4 4 0.1292 0.0000 0.2856 1
O O5 4 0.1753 0.0000 0.9734 1
O O6 4 0.2019 0.0000 0.6269 1
O O7 2 0.0000 0.5000 0.0000 1
] | 3.636 | 0.008 | 0.5944 | 0.0128 |
MP | Ba2MnNbO6 | data_[Ba16Mn8Nb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.2086]
_cell_length_b [8.2086]
_cell_length_c [16.5655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ba2MnNbO6]
_chemical_formula_sum '[Ba16 Mn8 Nb8 O48]'
_cell_volume [1116.2062]
_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 16 0.2495 0.2500 0.6250 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Nb Nb3 8 0.0000 0.0000 0.2508 1
O O4 16 0.0000 0.2441 0.7467 1
O O5 16 0.0000 0.2457 0.9974 1
O O6 8 0.0000 0.0000 0.1336 1
O O7 8 0.0000 0.0000 0.3799 1
] | 0.076 | 0.017 | 0.0522 | 0.0232 |
MP | ZnCu2SiSe4 | data_[Zn2Cu4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6193]
_cell_length_b [5.6193]
_cell_length_c [11.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCu2SiSe4]
_chemical_formula_sum '[Zn2 Cu4 Si2 Se8]'
_cell_volume [350.8171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Si Si2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.0000 0.5000 0.7500 1
Se Se4 8 0.2363 0.7545 0.6208 1
] | 0.555 | 0.0 | 0.2195 | 0.0 |
MP | Sr2MnReO6 | data_[Sr8Mn4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1150]
_cell_length_b [8.1150]
_cell_length_c [8.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2MnReO6]
_chemical_formula_sum '[Sr8 Mn4 Re4 O24]'
_cell_volume [534.3938]
_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 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Re Re2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2379 1
] | 0.293 | 0.018 | 0.1424 | 0.0243 |
MP | TlP(HO2)2 | data_[Tl4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [Pc]
_cell_length_a [6.6303]
_cell_length_b [4.5575]
_cell_length_c [14.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TlP(HO2)2]
_chemical_formula_sum '[Tl4 P4 H8 O16]'
_cell_volume [438.5619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.2651 0.2603 0.1312 1
Tl Tl1 2 0.7448 0.2515 0.8698 1
P P2 2 0.2349 0.2325 0.3753 1
P P3 2 0.7510 0.2725 0.6235 1
H H4 2 0.2449 0.2383 0.8167 1
H H5 2 0.4806 0.2306 0.4902 1
H H6 2 0.7608 0.2633 0.1839 1
H H7 2 0.9885 0.2397 0.5113 1
O O8 2 0.0478 0.3425 0.4245 1
O O9 2 0.1731 0.0300 0.8088 1
O O10 2 0.3338 0.4758 0.3187 1
O O11 2 0.3924 0.0899 0.4462 1
O O12 2 0.6005 0.4014 0.5520 1
O O13 2 0.6682 0.0256 0.6832 1
O O14 2 0.8282 0.4722 0.1903 1
O O15 2 0.9457 0.1503 0.5758 1
] | 4.316 | 0.002 | 0.6365 | 0.0042 |
MP | LiV2O2F3 | data_[Li4V8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8571]
_cell_length_b [10.0641]
_cell_length_c [10.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiV2O2F3]
_chemical_formula_sum '[Li4 V8 O8 F12]'
_cell_volume [393.7854]
_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 0.1939 0.2500 1
V V1 8 0.0000 0.1486 0.5577 1
O O2 8 0.0000 0.3132 0.0594 1
F F3 8 0.0000 0.0465 0.1176 1
F F4 4 0.0000 0.2300 0.7500 1
] | 1.388 | 0.069 | 0.3778 | 0.0698 |
MP | Sr(IO3)2 | data_[Sr4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5312]
_cell_length_b [11.8311]
_cell_length_c [9.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(IO3)2]
_chemical_formula_sum '[Sr4 I8 O24]'
_cell_volume [652.0509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2343 0.0986 0.0072 1
I I1 4 0.2361 0.0747 0.4631 1
I I2 4 0.3172 0.7139 0.5580 1
O O3 4 0.0329 0.5378 0.8342 1
O O4 4 0.0602 0.2007 0.3786 1
O O5 4 0.1203 0.6079 0.5249 1
O O6 4 0.3739 0.0920 0.3513 1
O O7 4 0.4482 0.7462 0.2960 1
O O8 4 0.4800 0.1102 0.9044 1
] | 3.759 | 0.003 | 0.6025 | 0.0058 |
MP | Co2Sb2O7 | data_[Co16Sb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1686]
_cell_length_b [10.1686]
_cell_length_c [10.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Co2Sb2O7]
_chemical_formula_sum '[Co16 Sb16 O56]'
_cell_volume [1051.4239]
_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
[
Co Co0 16 0.1250 0.1250 0.6250 1
Sb Sb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2063 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.771 | 0.14 | 0.2698 | 0.1198 |
MP | NaCo2Se2O7 | data_[Na4Co8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5136]
_cell_length_b [6.0532]
_cell_length_c [8.3797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCo2Se2O7]
_chemical_formula_sum '[Na4 Co8 Se8 O28]'
_cell_volume [685.4670]
_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 0.2489 0.2500 0.6304 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.1157 0.2500 0.2746 1
Se Se3 4 0.0255 0.7500 0.3797 1
Se Se4 4 0.1719 0.7500 0.7738 1
O O5 8 0.0140 0.5255 0.2491 1
O O6 8 0.2428 0.0407 0.3008 1
O O7 4 0.0824 0.2500 0.0299 1
O O8 4 0.0875 0.2500 0.5275 1
O O9 4 0.1130 0.7500 0.9644 1
] | 0.653 | 0.045 | 0.2435 | 0.0501 |
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