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 | Nd2SiTeO4 | data_[Nd8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9770]
_cell_length_b [6.4740]
_cell_length_c [8.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2SiTeO4]
_chemical_formula_sum '[Nd8 Si4 Te4 O16]'
_cell_volume [565.6827]
_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 4 0.1058 0.1527 0.6951 1
Nd Nd1 4 0.3463 0.6960 0.8368 1
Si Si2 4 0.1254 0.6907 0.5572 1
Te Te3 4 0.4091 0.2135 0.8807 1
O O4 4 0.0193 0.1943 0.4223 1
O O5 4 0.1255 0.6334 0.3760 1
O O6 4 0.1569 0.5094 0.6839 1
O O7 4 0.2480 0.6382 0.0919 1
] | 1.788 | 0.007 | 0.4307 | 0.0115 |
MP | ZrCrCuS4 | data_[Zr4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [7.2457]
_cell_length_b [7.2523]
_cell_length_c [10.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [ZrCrCuS4]
_chemical_formula_sum '[Zr4 Cr4 Cu4 S16]'
_cell_volume [531.0733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2645 0.0000 1
Cr Cr1 4 0.0012 0.5000 0.7500 1
Cu Cu2 4 0.0000 0.2500 0.3698 1
S S3 8 0.0070 0.0007 0.5085 1
S S4 8 0.2271 0.2485 0.7467 1
] | 0.188 | 0.003 | 0.1034 | 0.0058 |
MP | NaCe(GaS2)4 | data_[Na16Ce16Ga64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.3617]
_cell_length_b [20.7228]
_cell_length_c [20.9858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaCe(GaS2)4]
_chemical_formula_sum '[Na16 Ce16 Ga64 S128]'
_cell_volume [5375.8992]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.2460 1
Ce Ce1 8 0.0000 0.0000 0.0000 1
Ce Ce2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0002 0.1359 0.6290 1
Ga Ga4 32 0.0401 0.1800 0.1254 1
S S5 32 0.1096 0.0443 0.3746 1
S S6 32 0.1172 0.3779 0.9578 1
S S7 32 0.1210 0.1225 0.0418 1
S S8 32 0.1228 0.2812 0.1296 1
] | 0.232 | 0.0 | 0.1205 | 0.0 |
MP | BiPO4 | data_[Bi2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7805]
_cell_length_b [7.2831]
_cell_length_c [4.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BiPO4]
_chemical_formula_sum '[Bi2 P2 O8]'
_cell_volume [166.9126]
_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
[
Bi Bi0 2 0.1312 0.7500 0.1369 1
P P1 2 0.3400 0.2500 0.3321 1
O O2 4 0.1895 0.0851 0.1747 1
O O3 2 0.2969 0.2500 0.6467 1
O O4 2 0.3400 0.7500 0.6929 1
] | 3.689 | 0.004 | 0.598 | 0.0073 |
MP | Fe2CoO4 | data_[Fe12Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.0393]
_cell_length_b [6.0393]
_cell_length_c [14.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Fe2CoO4]
_chemical_formula_sum '[Fe12 Co6 O24]'
_cell_volume [465.2558]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 6 0.0025 0.3363 0.7902 1
Fe Fe1 6 0.1663 0.6673 0.9993 1
Co Co2 3 0.0000 0.3300 0.1667 1
Co Co3 3 0.0000 0.8334 0.6667 1
O O4 6 0.0052 0.3434 0.4108 1
O O5 6 0.0122 0.8330 0.9202 1
O O6 6 0.1597 0.6523 0.2556 1
O O7 6 0.1816 0.6829 0.7468 1
] | 0.656 | 0.122 | 0.2442 | 0.108 |
MP | Pb5(IF4)2 | data_[Pb15I6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3393]
_cell_length_b [4.3393]
_cell_length_c [58.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Pb5(IF4)2]
_chemical_formula_sum '[Pb15 I6 F24]'
_cell_volume [952.2039]
_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
[
Pb Pb0 3 0.0000 0.0000 0.0802 1
Pb Pb1 3 0.0000 0.0000 0.5227 1
Pb Pb2 3 0.0000 0.0000 0.6113 1
Pb Pb3 3 0.0000 0.0000 0.8067 1
Pb Pb4 3 0.0000 0.0000 0.9940 1
I I5 3 0.0000 0.0000 0.2399 1
I I6 3 0.0000 0.0000 0.3758 1
F F7 3 0.0000 0.0000 0.1203 1
F F8 3 0.0000 0.0000 0.1708 1
F F9 3 0.0000 0.0000 0.3070 1
F F10 3 0.0000 0.0000 0.4810 1
F F11 3 0.0000 0.0000 0.6600 1
F F12 3 0.0000 0.0000 0.7583 1
F F13 3 0.0000 0.0000 0.8534 1
F F14 3 0.0000 0.0000 0.9525 1
] | 2.962 | 0.077 | 0.5452 | 0.076 |
MP | CsICl2 | data_[Cs3I3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5721]
_cell_length_b [6.5721]
_cell_length_c [12.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsICl2]
_chemical_formula_sum '[Cs3 I3 Cl6]'
_cell_volume [465.8908]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
I I1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 6 0.0000 0.0000 0.2935 1
] | 2.23 | 0.0 | 0.4795 | 0.0 |
MP | V2Co3Te3O16 | data_[V4Co6Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7118]
_cell_length_b [6.1223]
_cell_length_c [9.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V2Co3Te3O16]
_chemical_formula_sum '[V4 Co6 Te6 O32]'
_cell_volume [604.1573]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1421 0.5000 0.0376 1
V V1 2 0.3187 0.0000 0.4943 1
Co Co2 4 0.0792 0.2504 0.3006 1
Co Co3 2 0.1732 0.0000 0.7950 1
Te Te4 4 0.4228 0.2487 0.7853 1
Te Te5 2 0.3285 0.5000 0.2884 1
O O6 4 0.0792 0.2516 0.8933 1
O O7 4 0.2414 0.2941 0.1493 1
O O8 4 0.2743 0.2189 0.6655 1
O O9 4 0.4027 0.2448 0.3986 1
O O10 2 0.0178 0.5000 0.1489 1
O O11 2 0.1744 0.5000 0.3977 1
O O12 2 0.1757 0.0000 0.4063 1
O O13 2 0.3452 0.5000 0.8930 1
O O14 2 0.3531 0.0000 0.9049 1
O O15 2 0.4857 0.0000 0.6592 1
O O16 2 0.4899 0.5000 0.1993 1
O O17 2 0.4974 0.5000 0.6751 1
] | 0.17 | 0.125 | 0.096 | 0.11 |
MP | CaTa4O11 | data_[Ca2Ta8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.2809]
_cell_length_b [6.2809]
_cell_length_c [12.3923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [CaTa4O11]
_chemical_formula_sum '[Ca2 Ta8 O22]'
_cell_volume [423.3771]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.7500 1
Ta Ta1 6 0.0000 0.3579 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0548 0.4341 0.1557 1
O O4 6 0.0000 0.2447 0.5000 1
O O5 4 0.3333 0.6667 0.5340 1
] | 3.544 | 0.0 | 0.5882 | 0.0 |
MP | Na3ScSi2O7 | data_[Na12Sc4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4582]
_cell_length_b [13.2327]
_cell_length_c [5.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3ScSi2O7]
_chemical_formula_sum '[Na12 Sc4 Si8 O28]'
_cell_volume [675.9598]
_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 8 0.1537 0.5929 0.5164 1
Na Na1 4 0.0193 0.2500 0.0173 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.1755 0.1316 0.5133 1
O O4 8 0.0893 0.0600 0.3189 1
O O5 8 0.1283 0.1072 0.7988 1
O O6 8 0.1540 0.6193 0.9744 1
O O7 4 0.1250 0.2500 0.4415 1
] | 4.03 | 0.0 | 0.6196 | 0.0 |
MP | K2Fe(CO)4 | data_[K16Fe8C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6347]
_cell_length_b [11.6151]
_cell_length_c [23.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Fe(CO)4]
_chemical_formula_sum '[K16 Fe8 C32 O32]'
_cell_volume [1546.4078]
_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 16 0.0000 0.0000 0.1772 1
Fe Fe1 8 0.0000 0.0000 0.5000 1
C C2 32 0.0535 0.1773 0.7064 1
O O3 32 0.0897 0.1327 0.3240 1
] | 3.506 | 0.587 | 0.5856 | 0.3282 |
MP | H4Ru3C9N2O9 | data_[H16Ru12C36N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [P-1]
_cell_length_a [9.5027]
_cell_length_b [13.2272]
_cell_length_c [14.5183]
_cell_angle_alpha [67.8352]
_cell_angle_beta [86.5839]
_cell_angle_gamma [82.4576]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4Ru3C9N2O9]
_chemical_formula_sum '[H16 Ru12 C36 N8 O36]'
_cell_volume [1675.2861]
_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
[
Ru Ru0 2 0.0090 0.5042 0.7686 1
Ru Ru1 2 0.0441 0.0450 0.2082 1
H H2 2 0.0827 0.8858 0.3982 1
H H3 2 0.1000 0.6257 0.7349 1
H H4 2 0.1057 0.1349 0.2621 1
H H5 2 0.1758 0.7924 0.2910 1
H H6 2 0.1826 0.4008 0.9320 1
H H7 2 0.1931 0.2655 0.8625 1
Ru Ru8 2 0.2271 0.4184 0.6703 1
Ru Ru9 2 0.2624 0.0502 0.3313 1
Ru Ru10 2 0.2837 0.5634 0.7590 1
H H11 2 0.2983 0.7922 0.3690 1
Ru Ru12 2 0.3272 0.9712 0.1790 1
H H13 2 0.3516 0.3046 0.8588 1
C C14 2 0.0162 0.0436 0.8560 1
C C15 2 0.0207 0.1714 0.0897 1
C C16 2 0.0813 0.6200 0.2159 1
C C17 2 0.1001 0.4533 0.1332 1
C C18 2 0.1108 0.4097 0.3405 1
C C19 2 0.1386 0.9280 0.7336 1
C C20 2 0.1391 0.3077 0.6484 1
C C21 2 0.1661 0.0798 0.4399 1
C C22 2 0.1801 0.5306 0.5473 1
C C23 2 0.2968 0.6362 0.8513 1
C C24 2 0.2997 0.9157 0.0775 1
C C25 2 0.3124 0.6831 0.6392 1
C C26 2 0.3552 0.1126 0.0913 1
C C27 2 0.3557 0.1799 0.2815 1
C C28 2 0.4125 0.3805 0.6275 1
C C29 2 0.4331 0.9644 0.3960 1
C C30 2 0.4756 0.0765 0.7999 1
C C31 2 0.4770 0.5030 0.7655 1
N N32 2 0.1439 0.9223 0.3371 1
N N33 2 0.1908 0.4230 0.8565 1
N N34 2 0.2351 0.8412 0.3099 1
N N35 2 0.2509 0.3307 0.8311 1
O O36 2 0.0100 0.2505 0.0176 1
O O37 2 0.0563 0.0970 0.8948 1
O O38 2 0.0884 0.2382 0.6359 1
O O39 2 0.1014 0.1006 0.5024 1
O O40 2 0.1415 0.6947 0.2067 1
O O41 2 0.1537 0.6005 0.4701 1
O O42 2 0.1728 0.4325 0.0736 1
O O43 2 0.1846 0.3577 0.4071 1
O O44 2 0.2511 0.9096 0.7037 1
O O45 2 0.2864 0.8860 0.0128 1
O O46 2 0.3123 0.6777 0.9071 1
O O47 2 0.3211 0.7559 0.5633 1
O O48 2 0.3533 0.1026 0.7920 1
O O49 2 0.3740 0.2006 0.0352 1
O O50 2 0.4036 0.5323 0.2308 1
O O51 2 0.4084 0.2608 0.2500 1
O O52 2 0.4641 0.0873 0.5642 1
O O53 2 0.4764 0.6425 0.4030 1
] | 2.579 | 0.196 | 0.5128 | 0.1537 |
MP | LiCu2(PO3)5 | data_[Li2Cu4P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6210]
_cell_length_b [8.9279]
_cell_length_c [13.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCu2(PO3)5]
_chemical_formula_sum '[Li2 Cu4 P10 O30]'
_cell_volume [610.8272]
_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 0.0943 0.0108 0.0375 1
Cu Cu1 2 0.1390 0.3028 0.9310 1
Cu Cu2 2 0.8695 0.2961 0.5631 1
P P3 2 0.0024 0.0521 0.7502 1
P P4 2 0.3218 0.1749 0.4146 1
P P5 2 0.4588 0.4672 0.3557 1
P P6 2 0.5415 0.4680 0.1423 1
P P7 2 0.6735 0.1699 0.0870 1
O O8 2 0.0687 0.1319 0.6643 1
O O9 2 0.1450 0.1637 0.4721 1
O O10 2 0.2391 0.0620 0.3098 1
O O11 2 0.2637 0.3372 0.3565 1
O O12 2 0.2795 0.4576 0.0429 1
O O13 2 0.3123 0.3873 0.8361 1
O O14 2 0.3812 0.1457 0.0319 1
O O15 2 0.4954 0.4201 0.2482 1
O O16 2 0.6115 0.1494 0.4728 1
O O17 2 0.6911 0.3888 0.6625 1
O O18 2 0.7208 0.4560 0.4545 1
O O19 2 0.7310 0.3340 0.1421 1
O O20 2 0.7594 0.0592 0.1929 1
O O21 2 0.8444 0.1570 0.0270 1
O O22 2 0.9410 0.1452 0.8307 1
] | 0.103 | 0.05 | 0.0659 | 0.0544 |
MP | AsS(BrF2)3 | data_[As4S4Br12F24]
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
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2735]
_cell_length_b [9.6002]
_cell_length_c [12.3921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsS(BrF2)3]
_chemical_formula_sum '[As4 S4 Br12 F24]'
_cell_volume [977.2997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.2893 0.7292 0.9413 1
S S1 4 0.2975 0.2012 0.2875 1
Br Br2 4 0.0797 0.1988 0.3716 1
Br Br3 4 0.2434 0.0593 0.1501 1
Br Br4 4 0.2950 0.0921 0.7149 1
F F5 4 0.0930 0.6779 0.8819 1
F F6 4 0.2093 0.6021 0.4669 1
F F7 4 0.2383 0.6725 0.0710 1
F F8 4 0.3392 0.7132 0.3137 1
F F9 4 0.3661 0.5611 0.9177 1
F F10 4 0.4831 0.7176 0.5042 1
] | 2.509 | 0.0 | 0.5064 | 0.0 |
MP | Na9Fe(MoO4)6 | data_[Na54Fe6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.1037]
_cell_length_b [15.1037]
_cell_length_c [19.5656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na9Fe(MoO4)6]
_chemical_formula_sum '[Na54 Fe6 Mo36 O144]'
_cell_volume [3865.3594]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0099 0.7816 0.2506 1
Na Na1 18 0.0127 0.7823 0.0509 1
Na Na2 18 0.0183 0.7777 0.4500 1
Fe Fe3 6 0.0000 0.0000 0.2536 1
Mo Mo4 18 0.0012 0.8095 0.6399 1
Mo Mo5 18 0.0165 0.8186 0.8560 1
O O6 18 0.0093 0.6126 0.4917 1
O O7 18 0.0213 0.3878 0.9887 1
O O8 18 0.0524 0.2165 0.4443 1
O O9 18 0.0571 0.1286 0.3118 1
O O10 18 0.0630 0.8560 0.9412 1
O O11 18 0.0639 0.9331 0.8017 1
O O12 18 0.0835 0.5305 0.3022 1
O O13 18 0.0857 0.5382 0.8101 1
] | 2.978 | 0.006 | 0.5465 | 0.0101 |
MP | TmBi2IO4 | data_[Tm1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9214]
_cell_length_b [3.9214]
_cell_length_c [9.6731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmBi2IO4]
_chemical_formula_sum '[Tm1 Bi2 I1 O4]'
_cell_volume [148.7447]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2557 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1395 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | Li3ScCl6 | data_[Li12Sc4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9210]
_cell_length_b [9.9210]
_cell_length_c [9.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3ScCl6]
_chemical_formula_sum '[Li12 Sc4 Cl24]'
_cell_volume [976.4743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2491 1
] | 3.781 | 0.244 | 0.604 | 0.1802 |
MP | Sn5(W4O11)2 | data_[Sn10W16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9051]
_cell_length_b [7.9051]
_cell_length_c [18.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sn5(W4O11)2]
_chemical_formula_sum '[Sn10 W16 O44]'
_cell_volume [1027.3310]
_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
[
Sn Sn0 6 0.1133 0.8056 0.2500 1
Sn Sn1 4 0.3333 0.6667 0.4330 1
W W2 12 0.0562 0.8333 0.5602 1
W W3 4 0.3333 0.6667 0.6708 1
O O4 12 0.0585 0.8235 0.1230 1
O O5 12 0.1243 0.6611 0.6244 1
O O6 12 0.1325 0.4127 0.0031 1
O O7 6 0.1650 0.4691 0.7500 1
O O8 2 0.0000 0.0000 0.2500 1
] | 1.55 | 0.162 | 0.4004 | 0.1336 |
MP | KNdO2 | data_[K3Nd3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6478]
_cell_length_b [3.6478]
_cell_length_c [18.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KNdO2]
_chemical_formula_sum '[K3 Nd3 O6]'
_cell_volume [217.4958]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Nd Nd1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2303 1
] | 3.709 | 0.0 | 0.5993 | 0.0 |
MP | Dy4CdS7 | data_[Dy8Cd2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7394]
_cell_length_b [3.8396]
_cell_length_c [11.5956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4CdS7]
_chemical_formula_sum '[Dy8 Cd2 S14]'
_cell_volume [548.0654]
_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
[
Dy Dy0 2 0.1928 0.5000 0.8039 1
Dy Dy1 2 0.3065 0.0000 0.1995 1
Dy Dy2 2 0.3851 0.5000 0.5713 1
Dy Dy3 2 0.4999 0.5000 0.0026 1
Cd Cd4 2 0.1154 0.0000 0.4210 1
S S5 2 0.0394 0.0000 0.7855 1
S S6 2 0.1595 0.5000 0.0497 1
S S7 2 0.2419 0.5000 0.3508 1
S S8 2 0.2587 0.0000 0.6475 1
S S9 2 0.3402 0.0000 0.9485 1
S S10 2 0.4609 0.5000 0.2176 1
S S11 2 0.4997 0.0000 0.5022 1
] | 1.167 | 0.046 | 0.3437 | 0.0509 |
MP | KBe3ZnF9 | data_[K2Be6Zn2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.6811]
_cell_length_b [6.6811]
_cell_length_c [9.7667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KBe3ZnF9]
_chemical_formula_sum '[K2 Be6 Zn2 F18]'
_cell_volume [377.5443]
_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 0.6667 0.3333 0.0000 1
Be Be1 6 0.0588 0.2763 0.2500 1
Zn Zn2 2 0.3333 0.6667 0.0000 1
F F3 12 0.0760 0.4130 0.1185 1
F F4 6 0.2412 0.0501 0.7500 1
] | 6.246 | 0.0 | 0.7293 | 0.0 |
MP | Na5SrNbAs4 | data_[Na20Sr4Nb4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5988]
_cell_length_b [16.6618]
_cell_length_c [7.5592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5SrNbAs4]
_chemical_formula_sum '[Na20 Sr4 Nb4 As16]'
_cell_volume [1208.9774]
_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 0.0036 0.1420 0.7835 1
Na Na1 4 0.2174 0.0690 0.2878 1
Na Na2 4 0.2839 0.4288 0.7800 1
Na Na3 4 0.2933 0.2346 0.6157 1
Na Na4 4 0.4978 0.0292 0.6157 1
Sr Sr5 4 0.2045 0.2643 0.1107 1
Nb Nb6 4 0.0023 0.3350 0.5005 1
As As7 4 0.2150 0.4045 0.3935 1
As As8 4 0.2849 0.0964 0.8994 1
As As9 4 0.4984 0.1680 0.3311 1
As As10 4 0.4988 0.3090 0.8962 1
] | 1.167 | 0.0 | 0.3437 | 0.0 |
MP | Na4Ge2Te5 | data_[Na32Ge16Te40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3173]
_cell_length_b [13.0854]
_cell_length_c [15.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Ge2Te5]
_chemical_formula_sum '[Na32 Ge16 Te40]'
_cell_volume [2854.7977]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0112 0.1568 0.2313 1
Na Na1 4 0.0951 0.1207 0.9486 1
Na Na2 4 0.0977 0.6209 0.9396 1
Na Na3 4 0.2024 0.5926 0.6407 1
Na Na4 4 0.2845 0.1433 0.3466 1
Na Na5 4 0.3803 0.6340 0.0374 1
Na Na6 4 0.4227 0.1346 0.0728 1
Na Na7 4 0.4913 0.0903 0.7277 1
Ge Ge8 4 0.1740 0.0580 0.7096 1
Ge Ge9 4 0.2208 0.1635 0.5817 1
Ge Ge10 4 0.2801 0.5905 0.4140 1
Ge Ge11 4 0.3207 0.6968 0.2856 1
Te Te12 4 0.0040 0.0957 0.7492 1
Te Te13 4 0.0972 0.1297 0.4550 1
Te Te14 4 0.1096 0.6294 0.4529 1
Te Te15 4 0.1889 0.6389 0.1638 1
Te Te16 4 0.2126 0.1519 0.1455 1
Te Te17 4 0.2944 0.6154 0.8336 1
Te Te18 4 0.2976 0.0957 0.8425 1
Te Te19 4 0.3873 0.1160 0.5351 1
Te Te20 4 0.3970 0.6198 0.5449 1
Te Te21 4 0.4864 0.6611 0.2331 1
] | 1.337 | 0.004 | 0.3703 | 0.0073 |
MP | LaP3H8O7 | data_[La2P6H16O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3140]
_cell_length_b [8.0998]
_cell_length_c [9.0620]
_cell_angle_alpha [110.7122]
_cell_angle_beta [98.2101]
_cell_angle_gamma [104.6217]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaP3H8O7]
_chemical_formula_sum '[La2 P6 H16 O14]'
_cell_volume [469.6396]
_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 2 0.1600 0.3174 0.3680 1
P P1 2 0.0331 0.1929 0.9122 1
P P2 2 0.3478 0.6815 0.7684 1
P P3 2 0.4682 0.7280 0.3129 1
H H4 2 0.0380 0.3472 0.8705 1
H H5 2 0.1484 0.9961 0.5589 1
H H6 2 0.1873 0.8002 0.4802 1
H H7 2 0.2261 0.1839 0.9178 1
H H8 2 0.3440 0.6244 0.8994 1
H H9 2 0.3668 0.8734 0.8396 1
H H10 2 0.4531 0.6235 0.1452 1
H H11 2 0.4551 0.9006 0.3149 1
O O12 2 0.0050 0.2400 0.0836 1
O O13 2 0.1111 0.8666 0.5476 1
O O14 2 0.1133 0.9808 0.2260 1
O O15 2 0.1516 0.5729 0.6404 1
O O16 2 0.2886 0.6370 0.3584 1
O O17 2 0.3294 0.2375 0.5863 1
O O18 2 0.4728 0.3390 0.2929 1
] | 4.824 | 0.067 | 0.6642 | 0.0682 |
MP | Ba3Li2Mo4P6(ClO14)2 | data_[Ba12Li8Mo16P24Cl8O112]
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
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.3336]
_cell_length_b [15.9314]
_cell_length_c [18.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba3Li2Mo4P6(ClO14)2]
_chemical_formula_sum '[Ba12 Li8 Mo16 P24 Cl8 O112]'
_cell_volume [2736.3961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0075 0.0525 0.1680 1
Ba Ba1 4 0.0603 0.9898 0.9077 1
Ba Ba2 4 0.0760 0.5334 0.0654 1
Li Li3 4 0.0793 0.4118 0.8674 1
Li Li4 4 0.1489 0.0525 0.7180 1
Mo Mo5 4 0.2141 0.3069 0.2486 1
Mo Mo6 4 0.2148 0.2054 0.0014 1
Mo Mo7 4 0.2154 0.2796 0.7487 1
Mo Mo8 4 0.2170 0.2052 0.5012 1
P P9 4 0.0292 0.7744 0.3769 1
P P10 4 0.0328 0.7291 0.6247 1
P P11 4 0.0357 0.7588 0.1255 1
P P12 4 0.0384 0.7536 0.8746 1
P P13 4 0.1786 0.4916 0.7310 1
P P14 4 0.1876 0.9951 0.5578 1
Cl Cl15 4 0.1623 0.0059 0.3122 1
Cl Cl16 4 0.1640 0.5039 0.4645 1
O O17 4 0.0206 0.5043 0.7484 1
O O18 4 0.0313 0.9666 0.5577 1
O O19 4 0.0496 0.3157 0.3228 1
O O20 4 0.0546 0.3097 0.6759 1
O O21 4 0.0548 0.2059 0.0803 1
O O22 4 0.0558 0.1964 0.5775 1
O O23 4 0.0590 0.1691 0.9233 1
O O24 4 0.0610 0.1990 0.4201 1
O O25 4 0.0662 0.2916 0.8336 1
O O26 4 0.0723 0.3357 0.1625 1
O O27 4 0.1175 0.6730 0.6771 1
O O28 4 0.1178 0.7210 0.3220 1
O O29 4 0.1247 0.8174 0.0767 1
O O30 4 0.1253 0.8169 0.9223 1
O O31 4 0.1276 0.8264 0.4269 1
O O32 4 0.1316 0.7854 0.5790 1
O O33 4 0.1350 0.6974 0.1686 1
O O34 4 0.1398 0.6965 0.8317 1
O O35 4 0.1940 0.1729 0.7397 1
O O36 4 0.1976 0.3093 0.9797 1
O O37 4 0.1979 0.2008 0.2322 1
O O38 4 0.2011 0.0708 0.5015 1
O O39 4 0.2031 0.4802 0.6493 1
O O40 4 0.2087 0.0734 0.0244 1
O O41 4 0.2190 0.4390 0.2614 1
O O42 4 0.2297 0.4099 0.7741 1
O O43 4 0.2404 0.3117 0.5067 1
O O44 4 0.2444 0.0184 0.6327 1
] | 2.114 | 0.009 | 0.4675 | 0.014 |
MP | Mg2AlCr3S8 | data_[Mg6Al3Cr9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2361]
_cell_length_b [7.2361]
_cell_length_c [17.6830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2AlCr3S8]
_chemical_formula_sum '[Mg6 Al3 Cr9 S24]'
_cell_volume [801.8499]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1248 1
Al Al1 3 -0.0000 -0.0000 0.5000 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0348 0.5174 0.2544 1
S S4 6 0.0000 0.0000 0.2633 1
] | 1.107 | 0.015 | 0.3337 | 0.021 |
MP | K2PtS2 | data_[K4Pt2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6568]
_cell_length_b [7.1518]
_cell_length_c [9.5724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PtS2]
_chemical_formula_sum '[K4 Pt2 S4]'
_cell_volume [250.3455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.1943 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.2852 0.5000 1
] | 1.236 | 0.0 | 0.3548 | 0.0 |
MP | SrSn2H10Br6O5 | data_[Sr4Sn8H40Br24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5751]
_cell_length_b [12.8160]
_cell_length_c [9.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrSn2H10Br6O5]
_chemical_formula_sum '[Sr4 Sn8 H40 Br24 O20]'
_cell_volume [1732.5739]
_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 0.0000 0.0146 0.7500 1
Sn Sn1 8 0.1251 0.3884 0.4748 1
H H2 8 0.0426 0.1612 0.0336 1
H H3 8 0.0546 0.2616 0.7781 1
H H4 8 0.1376 0.1037 0.0936 1
H H5 8 0.1830 0.1079 0.7261 1
H H6 8 0.2190 0.0200 0.8496 1
Br Br7 8 0.0616 0.3669 0.0940 1
Br Br8 8 0.1428 0.1690 0.4629 1
Br Br9 8 0.1902 0.3690 0.7946 1
O O10 8 0.0698 0.0907 0.0508 1
O O11 8 0.1697 0.0719 0.8075 1
O O12 4 0.0000 0.2155 0.7500 1
] | 2.91 | 0.033 | 0.541 | 0.0392 |
MP | Ba4LiW2N7 | data_[Ba16Li4W8N28]
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
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.4881]
_cell_length_b [6.5753]
_cell_length_c [17.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba4LiW2N7]
_chemical_formula_sum '[Ba16 Li4 W8 N28]'
_cell_volume [1074.0507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1510 0.2290 0.5721 1
Ba Ba1 4 0.2593 0.2787 0.0159 1
Ba Ba2 4 0.3033 0.1423 0.3792 1
Ba Ba3 2 0.0000 0.3157 0.7500 1
Ba Ba4 2 0.5000 0.0226 0.7500 1
Li Li5 4 0.3671 0.4565 0.2392 1
W W6 4 0.0493 0.2251 0.1554 1
W W7 4 0.4821 0.3300 0.9035 1
N N8 4 0.0158 0.4648 0.4079 1
N N9 4 0.0547 0.0115 0.4165 1
N N10 4 0.2470 0.1827 0.1953 1
N N11 4 0.2913 0.2752 0.8289 1
N N12 4 0.4234 0.0786 0.5644 1
N N13 4 0.4319 0.4697 0.6529 1
N N14 2 0.0000 0.2398 0.2500 1
N N15 2 0.5000 0.5000 0.0000 1
] | 2.051 | 0.0 | 0.4607 | 0.0 |
MP | K3Sb7(SO3)3 | data_[K6Sb14S6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [14.6009]
_cell_length_b [14.6009]
_cell_length_c [5.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [K3Sb7(SO3)3]
_chemical_formula_sum '[K6 Sb14 S6 O18]'
_cell_volume [1056.2965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.1033 0.8082 0.6401 1
Sb Sb1 6 0.0146 0.6142 0.1358 1
Sb Sb2 6 0.1659 0.4458 0.1463 1
Sb Sb3 2 0.3333 0.6667 0.7461 1
S S4 6 0.1646 0.6268 0.5694 1
O O5 6 0.0632 0.3578 0.8897 1
O O6 6 0.0644 0.3516 0.3905 1
O O7 6 0.1229 0.7727 0.1272 1
] | 1.846 | 0.007 | 0.4376 | 0.0115 |
MP | KTaP4O13 | data_[K4Ta4P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1850]
_cell_length_b [8.5439]
_cell_length_c [18.5234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KTaP4O13]
_chemical_formula_sum '[K4 Ta4 P16 O52]'
_cell_volume [1137.1061]
_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 0.2389 0.7929 0.9795 1
Ta Ta1 4 0.2347 0.2188 0.2069 1
P P2 4 0.0684 0.2072 0.9262 1
P P3 4 0.0719 0.6125 0.4301 1
P P4 4 0.0954 0.1601 0.6791 1
P P5 4 0.0978 0.6017 0.1696 1
O O6 4 0.0063 0.7333 0.4920 1
O O7 4 0.0245 0.1708 0.1389 1
O O8 4 0.0432 0.4469 0.4486 1
O O9 4 0.0502 0.1649 0.6014 1
O O10 4 0.0701 0.7036 0.7699 1
O O11 4 0.0774 0.1623 0.2884 1
O O12 4 0.0846 0.6103 0.0904 1
O O13 4 0.0994 0.7545 0.6204 1
O O14 4 0.1444 0.4374 0.2015 1
O O15 4 0.1566 0.0555 0.9116 1
O O16 4 0.1752 0.0015 0.7070 1
O O17 4 0.2095 0.3531 0.9201 1
O O18 4 0.2436 0.2889 0.7051 1
] | 3.708 | 0.0 | 0.5992 | 0.0 |
MP | La3GaS5O | data_[La12Ga4S20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8556]
_cell_length_b [4.0493]
_cell_length_c [20.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3GaS5O]
_chemical_formula_sum '[La12 Ga4 S20 O4]'
_cell_volume [882.1899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0203 0.2500 0.1030 1
La La1 4 0.0994 0.7500 0.6632 1
La La2 4 0.1473 0.2500 0.4903 1
Ga Ga3 4 0.2065 0.7500 0.2894 1
S S4 4 0.0848 0.7500 0.3800 1
S S5 4 0.0879 0.2500 0.7880 1
S S6 4 0.1273 0.2500 0.9655 1
S S7 4 0.1477 0.2500 0.2382 1
S S8 4 0.2216 0.7500 0.1154 1
O O9 4 0.0748 0.7500 0.5421 1
] | 1.196 | 0.0 | 0.3484 | 0.0 |
MP | Li3Mn(BO3)2 | data_[Li6Mn2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1666]
_cell_length_b [6.3840]
_cell_length_c [7.7839]
_cell_angle_alpha [70.3784]
_cell_angle_beta [89.9395]
_cell_angle_gamma [88.8904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn(BO3)2]
_chemical_formula_sum '[Li6 Mn2 B4 O12]'
_cell_volume [241.7833]
_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 0.1802 0.9333 0.8935 1
Li Li1 2 0.3026 0.0728 0.2440 1
Li Li2 2 0.3808 0.7738 0.5530 1
Mn Mn3 2 0.0871 0.5808 0.2275 1
B B4 2 0.1640 0.1710 0.5589 1
B B5 2 0.3578 0.3366 0.8778 1
O O6 2 0.0784 0.8142 0.3674 1
O O7 2 0.1562 0.2111 0.9831 1
O O8 2 0.2288 0.2963 0.3773 1
O O9 2 0.2650 0.5027 0.7245 1
O O10 2 0.3526 0.0274 0.6587 1
O O11 2 0.3872 0.7058 0.0789 1
] | 1.482 | 0.037 | 0.3912 | 0.0429 |
MP | VPO5 | data_[V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0150]
_cell_length_b [7.4285]
_cell_length_c [7.5787]
_cell_angle_alpha [89.0356]
_cell_angle_beta [89.8794]
_cell_angle_gamma [64.6122]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V4 P4 O20]'
_cell_volume [356.7397]
_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 2 0.2061 0.0434 0.2296 1
V V1 2 0.2957 0.4617 0.7303 1
P P2 2 0.0121 0.2448 0.5916 1
P P3 2 0.4831 0.7574 0.9092 1
O O4 2 0.0149 0.2438 0.1534 1
O O5 2 0.0500 0.8961 0.2975 1
O O6 2 0.0863 0.3615 0.7201 1
O O7 2 0.1797 0.6083 0.5160 1
O O8 2 0.1981 0.1207 0.4679 1
O O9 2 0.2903 0.8819 0.0228 1
O O10 2 0.3331 0.3919 0.9734 1
O O11 2 0.4203 0.6437 0.7710 1
O O12 2 0.4408 0.1029 0.1917 1
O O13 2 0.4979 0.2740 0.6552 1
] | 1.988 | 0.008 | 0.4538 | 0.0128 |
MP | V2CuO8 | data_[V4Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.7568]
_cell_length_b [5.6536]
_cell_length_c [10.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [V2CuO8]
_chemical_formula_sum '[V4 Cu2 O16]'
_cell_volume [357.8030]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2345 0.4496 0.6599 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1718 0.1530 0.6213 1
O O3 4 0.2291 0.0619 0.4041 1
O O4 4 0.2485 0.3800 0.0404 1
O O5 2 0.0000 0.4424 0.2500 1
O O6 2 0.5000 0.4537 0.7500 1
] | 0.404 | 0.261 | 0.1778 | 0.1891 |
MP | Mg(NO3)2 | data_[Mg4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.6378]
_cell_length_b [7.6378]
_cell_length_c [7.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Mg(NO3)2]
_chemical_formula_sum '[Mg4 N8 O24]'
_cell_volume [445.5527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
N N1 8 0.1664 0.1664 0.1664 1
O O2 24 0.0488 0.2175 0.6681 1
] | 3.723 | 0.0 | 0.6002 | 0.0 |
MP | Li2Ti2V3O10 | data_[Li2Ti2V3O10]
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 [P1]
_cell_length_a [5.1661]
_cell_length_b [5.2192]
_cell_length_c [7.7376]
_cell_angle_alpha [75.7599]
_cell_angle_beta [77.8796]
_cell_angle_gamma [76.5985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ti2V3O10]
_chemical_formula_sum '[Li2 Ti2 V3 O10]'
_cell_volume [194.1070]
_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 0.4471 0.2168 0.6090 1
Li Li1 1 0.5517 0.7886 0.3940 1
Ti Ti2 1 0.0074 0.8740 0.6874 1
Ti Ti3 1 0.9893 0.1314 0.3167 1
V V4 1 0.0448 0.6872 0.1081 1
V V5 1 0.5031 0.0022 0.9950 1
V V6 1 0.9597 0.3071 0.8947 1
O O7 1 0.1538 0.5206 0.6850 1
O O8 1 0.2143 0.3194 0.0669 1
O O9 1 0.2157 0.9386 0.8632 1
O O10 1 0.2285 0.0557 0.4866 1
O O11 1 0.2758 0.7936 0.2130 1
O O12 1 0.7139 0.1938 0.7803 1
O O13 1 0.7721 0.9484 0.5070 1
O O14 1 0.7914 0.6863 0.9458 1
O O15 1 0.7940 0.0469 0.1356 1
O O16 1 0.8376 0.4895 0.3118 1
] | 1.126 | 0.054 | 0.3369 | 0.0577 |
MP | BaU2V2O12 | data_[Ba2U4V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7338]
_cell_length_b [8.4656]
_cell_length_c [10.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaU2V2O12]
_chemical_formula_sum '[Ba2 U4 V4 O24]'
_cell_volume [584.7601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5319 0.0266 0.3449 1
U U1 2 0.0154 0.2732 0.8215 1
U U2 2 0.9825 0.2315 0.1792 1
V V3 2 0.1161 0.1012 0.5544 1
V V4 2 0.8826 0.3954 0.4471 1
O O5 2 0.0239 0.0942 0.9946 1
O O6 2 0.0403 0.3049 0.6058 1
O O7 2 0.1044 0.0388 0.7200 1
O O8 2 0.2592 0.2645 0.2367 1
O O9 2 0.2908 0.3003 0.8745 1
O O10 2 0.3621 0.1015 0.5546 1
O O11 2 0.6408 0.3686 0.4395 1
O O12 2 0.7125 0.1666 0.1279 1
O O13 2 0.7449 0.2134 0.7691 1
O O14 2 0.9226 0.4576 0.2864 1
O O15 2 0.9479 0.1820 0.3914 1
O O16 2 0.9563 0.4028 0.0055 1
] | 1.981 | 0.0 | 0.453 | 0.0 |
MP | Dy2SiSeO4 | data_[Dy8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0653]
_cell_length_b [6.9839]
_cell_length_c [10.8543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Dy2SiSeO4]
_chemical_formula_sum '[Dy8 Si4 Se4 O16]'
_cell_volume [459.7853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1338 0.0287 0.7500 1
Dy Dy1 4 0.3904 0.7500 0.0000 1
Si Si2 4 0.1148 0.2500 0.0000 1
Se Se3 4 0.4290 0.1305 0.2500 1
O O4 8 0.0517 0.7398 0.1206 1
O O5 8 0.2778 0.0686 0.5316 1
] | 2.574 | 0.003 | 0.5123 | 0.0058 |
MP | K4P4O5 | data_[K8P8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8927]
_cell_length_b [14.0784]
_cell_length_c [6.9866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4P4O5]
_chemical_formula_sum '[K8 P8 O10]'
_cell_volume [594.3107]
_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 0.0528 0.0221 0.9684 1
K K1 2 0.1177 0.9180 0.5179 1
K K2 2 0.4297 0.2865 0.9574 1
K K3 2 0.4444 0.6839 0.4521 1
P P4 2 0.0067 0.7713 0.9582 1
P P5 2 0.1508 0.6323 0.7495 1
P P6 2 0.4153 0.5374 0.8582 1
P P7 2 0.4171 0.4628 0.6133 1
O O8 2 0.0591 0.7967 0.1919 1
O O9 2 0.0668 0.8476 0.8403 1
O O10 2 0.1839 0.6814 0.9943 1
O O11 2 0.2249 0.2279 0.1739 1
O O12 2 0.4181 0.0350 0.8954 1
] | 2.161 | 0.197 | 0.4724 | 0.1543 |
MP | Gd2Ge(BO4)2 | data_[Gd8Ge4B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6332]
_cell_length_b [4.4595]
_cell_length_c [9.4354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Gd2Ge(BO4)2]
_chemical_formula_sum '[Gd8 Ge4 B8 O32]'
_cell_volume [573.6511]
_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 8 0.1402 0.0409 0.4731 1
Ge Ge1 4 0.0000 0.4228 0.7500 1
B B2 8 0.2004 0.4704 0.2025 1
O O3 8 0.0049 0.2017 0.5975 1
O O4 8 0.1072 0.3448 0.2673 1
O O5 8 0.1924 0.4639 0.0495 1
O O6 8 0.2163 0.2177 0.7580 1
] | 3.184 | 0.014 | 0.5624 | 0.0199 |
MP | Na2BeF4 | data_[Na8Be4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6297]
_cell_length_b [8.1068]
_cell_length_c [8.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2BeF4]
_chemical_formula_sum '[Na8 Be4 F16]'
_cell_volume [360.7461]
_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 0.1444 0.5135 0.8633 1
Na Na1 4 0.4113 0.6570 0.6253 1
Be Be2 4 0.2460 0.1971 0.0381 1
F F3 4 0.0158 0.6951 0.0203 1
F F4 4 0.2123 0.0701 0.8985 1
F F5 4 0.3233 0.1070 0.2069 1
F F6 4 0.4841 0.1815 0.5681 1
] | 6.738 | 0.004 | 0.7486 | 0.0073 |
MP | V2ZnPbO7 | data_[V16Zn8Pb8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0270]
_cell_length_b [15.0718]
_cell_length_c [11.5644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2ZnPbO7]
_chemical_formula_sum '[V16 Zn8 Pb8 O56]'
_cell_volume [1207.3845]
_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
[
V V0 4 0.1337 0.1389 0.5175 1
V V1 4 0.1512 0.6380 0.5224 1
V V2 4 0.4079 0.5136 0.1773 1
V V3 4 0.4762 0.7036 0.1994 1
Zn Zn4 4 0.0114 0.2458 0.2468 1
Zn Zn5 4 0.3507 0.6715 0.9214 1
Pb Pb6 4 0.0798 0.0136 0.2360 1
Pb Pb7 4 0.3415 0.1289 0.9673 1
O O8 4 0.0018 0.1533 0.8736 1
O O9 4 0.0061 0.6439 0.3831 1
O O10 4 0.0375 0.1418 0.3675 1
O O11 4 0.0393 0.6643 0.8920 1
O O12 4 0.2272 0.0314 0.5499 1
O O13 4 0.2383 0.5329 0.5448 1
O O14 4 0.2812 0.0163 0.7853 1
O O15 4 0.3102 0.7472 0.2798 1
O O16 4 0.3186 0.2336 0.7949 1
O O17 4 0.3240 0.2113 0.5434 1
O O18 4 0.3471 0.7147 0.5450 1
O O19 4 0.3860 0.6200 0.0840 1
O O20 4 0.4074 0.5588 0.8311 1
O O21 4 0.4360 0.1042 0.2212 1
] | 2.468 | 0.011 | 0.5026 | 0.0164 |
MP | Li2CuF5 | data_[Li8Cu4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6699]
_cell_length_b [4.9913]
_cell_length_c [9.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuF5]
_chemical_formula_sum '[Li8 Cu4 F20]'
_cell_volume [356.3480]
_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 0.1027 0.5158 0.8732 1
Li Li1 4 0.3436 0.0134 0.6748 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.5000 0.0000 0.0000 1
F F4 4 0.0375 0.1496 0.1872 1
F F5 4 0.1280 0.6779 0.0766 1
F F6 4 0.2272 0.1994 0.0075 1
F F7 4 0.3671 0.7473 0.3758 1
F F8 4 0.4811 0.2146 0.8469 1
] | 0.434 | 0.021 | 0.1866 | 0.0275 |
MP | Na2ErPCO7 | data_[Na4Er2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3318]
_cell_length_b [6.9525]
_cell_length_c [9.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2ErPCO7]
_chemical_formula_sum '[Na4 Er2 P2 C2 O14]'
_cell_volume [341.2401]
_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 0.2340 0.5045 0.2228 1
Er Er1 2 0.2277 0.7500 0.6407 1
P P2 2 0.2912 0.2500 0.5817 1
C C3 2 0.2686 0.7500 0.9332 1
O O4 4 0.2024 0.0673 0.6604 1
O O5 2 0.0487 0.7500 0.8648 1
O O6 2 0.1850 0.2500 0.4208 1
O O7 2 0.2921 0.7500 0.0690 1
O O8 2 0.4160 0.7500 0.4261 1
O O9 2 0.4651 0.7500 0.8453 1
] | 4.586 | 0.026 | 0.6516 | 0.0325 |
MP | Cu3(TeO5)2 | data_[Cu3Te2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2073]
_cell_length_b [5.5072]
_cell_length_c [7.7772]
_cell_angle_alpha [108.4733]
_cell_angle_beta [97.5046]
_cell_angle_gamma [105.1791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3(TeO5)2]
_chemical_formula_sum '[Cu3 Te2 O10]'
_cell_volume [198.5245]
_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
[
Cu Cu0 2 0.3009 0.1161 0.0961 1
Cu Cu1 1 0.0000 0.5000 0.0000 1
Te Te2 2 0.1143 0.7078 0.6948 1
O O3 2 0.0640 0.0480 0.8448 1
O O4 2 0.0962 0.3286 0.5434 1
O O5 2 0.1977 0.4544 0.2057 1
O O6 2 0.3137 0.7188 0.9439 1
O O7 2 0.4730 0.8691 0.6803 1
] | 0.095 | 0.054 | 0.0619 | 0.0577 |
MP | ZrInAu | data_[Zr4In4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5253]
_cell_length_b [6.5253]
_cell_length_c [6.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrInAu]
_chemical_formula_sum '[Zr4 In4 Au4]'
_cell_volume [277.8440]
_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 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.2500 0.2500 0.2500 1
] | 0.441 | 0.0 | 0.1886 | 0.0 |
MP | InTe2O5F | data_[In8Te16O40F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.1644]
_cell_length_b [11.5172]
_cell_length_c [13.4324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [InTe2O5F]
_chemical_formula_sum '[In8 Te16 O40 F8]'
_cell_volume [1108.3546]
_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
[
In In0 8 0.1487 0.0976 0.8742 1
Te Te1 8 0.0859 0.2318 0.1086 1
Te Te2 8 0.1793 0.4475 0.8536 1
O O3 8 0.0181 0.2186 0.9729 1
O O4 8 0.0539 0.0436 0.3748 1
O O5 8 0.1390 0.4020 0.0850 1
O O6 8 0.1529 0.2661 0.3366 1
O O7 8 0.1845 0.4817 0.7153 1
F F8 4 0.0000 0.1749 0.7500 1
F F9 4 0.2337 0.5000 0.5000 1
] | 3.242 | 0.021 | 0.5667 | 0.0275 |
MP | Li4Mn2Fe3Te3O16 | data_[Li4Mn2Fe3Te3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2430]
_cell_length_b [6.2605]
_cell_length_c [9.9739]
_cell_angle_alpha [90.4822]
_cell_angle_beta [92.3624]
_cell_angle_gamma [119.2208]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2Fe3Te3O16]
_chemical_formula_sum '[Li4 Mn2 Fe3 Te3 O16]'
_cell_volume [339.7448]
_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 0.0066 0.9990 0.5054 1
Li Li1 1 0.3487 0.6556 0.8786 1
Li Li2 1 0.6648 0.3102 0.3969 1
Li Li3 1 0.9842 0.9762 0.9928 1
Mn Mn4 1 0.3132 0.6797 0.5116 1
Mn Mn5 1 0.6963 0.3645 0.9748 1
Fe Fe6 1 0.1460 0.8226 0.2133 1
Fe Fe7 1 0.3384 0.1699 0.7189 1
Fe Fe8 1 0.8382 0.6717 0.7150 1
Te Te9 1 0.1513 0.3268 0.2129 1
Te Te10 1 0.6344 0.8170 0.2192 1
Te Te11 1 0.8401 0.1782 0.7144 1
O O12 1 0.0075 0.0297 0.8152 1
O O13 1 0.0245 0.0345 0.3225 1
O O14 1 0.0301 0.4872 0.3290 1
O O15 1 0.1403 0.3142 0.6082 1
O O16 1 0.1635 0.8611 0.6122 1
O O17 1 0.2863 0.1660 0.1074 1
O O18 1 0.3083 0.6321 0.1042 1
O O19 1 0.4756 0.5036 0.3283 1
O O20 1 0.4777 0.9523 0.3336 1
O O21 1 0.5335 0.4752 0.8404 1
O O22 1 0.5560 0.0569 0.8399 1
O O23 1 0.6649 0.3131 0.6062 1
O O24 1 0.6879 0.8723 0.6056 1
O O25 1 0.8367 0.6616 0.0849 1
O O26 1 0.8569 0.1943 0.0890 1
O O27 1 0.9876 0.4741 0.8276 1
] | 0.88 | 0.098 | 0.2922 | 0.0914 |
MP | AsC2S3NF8 | data_[As2C4S6N2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
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 [P-1]
_cell_length_a [6.7194]
_cell_length_b [7.8885]
_cell_length_c [9.8160]
_cell_angle_alpha [101.0458]
_cell_angle_beta [96.1448]
_cell_angle_gamma [106.9450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsC2S3NF8]
_chemical_formula_sum '[As2 C4 S6 N2 F16]'
_cell_volume [481.0869]
_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 0.4437 0.6959 0.7769 1
C C1 2 0.0226 0.8291 0.3312 1
C C2 2 0.0509 0.1057 0.5322 1
S S3 2 0.0232 0.7958 0.0696 1
S S4 2 0.2041 0.7079 0.3420 1
S S5 2 0.2510 0.6784 0.1390 1
N N6 2 0.0505 0.1421 0.7851 1
F F7 2 0.0030 0.8052 0.5646 1
F F8 2 0.2129 0.7301 0.8382 1
F F9 2 0.2649 0.1434 0.5572 1
F F10 2 0.2853 0.5590 0.6151 1
F F11 2 0.3279 0.3433 0.2784 1
F F12 2 0.3966 0.4991 0.8483 1
F F13 2 0.4019 0.1666 0.0590 1
F F14 2 0.4874 0.8917 0.7067 1
] | 0.263 | 0.237 | 0.1319 | 0.1765 |
MP | Dy2CrFeO6 | data_[Dy4Cr2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3112]
_cell_length_b [5.6309]
_cell_length_c [9.3404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2CrFeO6]
_chemical_formula_sum '[Dy4 Cr2 Fe2 O12]'
_cell_volume [229.6735]
_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
[
Dy Dy0 4 0.2704 0.0674 0.2505 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1346 0.0433 0.7495 1
O O4 4 0.2522 0.6974 0.5592 1
O O5 4 0.3655 0.1969 0.5592 1
] | 2.224 | 0.0 | 0.4789 | 0.0 |
MP | H3F2 | data_[H6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5236]
_cell_length_b [4.5867]
_cell_length_c [5.2588]
_cell_angle_alpha [72.8812]
_cell_angle_beta [72.8271]
_cell_angle_gamma [72.3115]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H3F2]
_chemical_formula_sum '[H6 F4]'
_cell_volume [96.7770]
_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
[
H H0 1 0.1882 0.2451 0.7360 1
H H1 1 0.2751 0.7087 0.4463 1
H H2 1 0.3026 0.7217 0.5751 1
H H3 1 0.6746 0.2238 0.7921 1
H H4 1 0.7555 0.8104 0.2596 1
H H5 1 0.7725 0.3259 0.2031 1
F F6 1 0.0228 0.2448 0.6516 1
F F7 1 0.4575 0.2050 0.8854 1
F F8 1 0.7707 0.9719 0.3377 1
F F9 1 0.7805 0.5427 0.1130 1
] | 7.904 | 0.023 | 0.7894 | 0.0295 |
MP | IClO | data_[I18Cl18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8792]
_cell_length_b [15.8792]
_cell_length_c [6.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [IClO]
_chemical_formula_sum '[I18 Cl18 O18]'
_cell_volume [1484.1713]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
I I0 18 0.0621 0.6012 0.1850 1
Cl Cl1 18 0.0679 0.8863 0.8061 1
O O2 18 0.0219 0.4241 0.1120 1
] | 1.053 | 0.061 | 0.3243 | 0.0635 |
MP | LiV2OF5 | data_[Li1V2O1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1580]
_cell_length_b [5.1891]
_cell_length_c [5.5316]
_cell_angle_alpha [91.2800]
_cell_angle_beta [117.4869]
_cell_angle_gamma [118.3934]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2OF5]
_chemical_formula_sum '[Li1 V2 O1 F5]'
_cell_volume [109.8550]
_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 0.6981 0.3391 0.0873 1
V V1 1 0.3182 0.1477 0.4551 1
V V2 1 0.3197 0.6755 0.9879 1
O O3 1 0.4280 0.0218 0.2188 1
F F4 1 0.1607 0.3974 0.2240 1
F F5 1 0.2464 0.3154 0.7459 1
F F6 1 0.4532 0.9398 0.7449 1
F F7 1 0.8084 0.7590 0.2245 1
F F8 1 0.8212 0.5148 0.7247 1
] | 1.876 | 0.068 | 0.4411 | 0.069 |
MP | PrAsS | data_[Pr4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7469]
_cell_length_b [3.9434]
_cell_length_c [3.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAsS]
_chemical_formula_sum '[Pr4 As4 S4]'
_cell_volume [279.6060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1456 0.7500 0.7808 1
As As1 4 0.0022 0.7500 0.2942 1
S S2 4 0.1865 0.2500 0.2805 1
] | 0.01 | 0.0 | 0.0106 | 0.0 |
MP | Rb4Hf3S14 | data_[Rb16Hf12S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.0731]
_cell_length_b [8.4104]
_cell_length_c [13.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Hf3S14]
_chemical_formula_sum '[Rb16 Hf12 S56]'
_cell_volume [2368.9110]
_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 0.0654 0.2622 0.1439 1
Rb Rb1 8 0.2027 0.1810 0.6101 1
Hf Hf2 8 0.1682 0.2474 0.9119 1
Hf Hf3 4 0.0000 0.2343 0.7500 1
S S4 8 0.0398 0.1553 0.6057 1
S S5 8 0.0689 0.4147 0.9149 1
S S6 8 0.0856 0.0147 0.8680 1
S S7 8 0.0958 0.3352 0.7067 1
S S8 8 0.1424 0.4529 0.3904 1
S S9 8 0.1686 0.0216 0.3318 1
S S10 8 0.2208 0.2109 0.1014 1
] | 1.724 | 0.0 | 0.4229 | 0.0 |
MP | Na3Sb(PO4)2 | data_[Na24Sb8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.1259]
_cell_length_b [5.3938]
_cell_length_c [14.1278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Sb(PO4)2]
_chemical_formula_sum '[Na24 Sb8 P16 O64]'
_cell_volume [1437.1876]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0351 0.2435 0.1886 1
Na Na1 4 0.1361 0.7492 0.2988 1
Na Na2 4 0.1997 0.2047 0.4460 1
Na Na3 4 0.3023 0.7432 0.2497 1
Na Na4 4 0.3617 0.2453 0.6607 1
Na Na5 4 0.4654 0.7451 0.1551 1
Sb Sb6 4 0.1250 0.6879 0.5365 1
Sb Sb7 4 0.3767 0.2030 0.4126 1
P P8 4 0.0416 0.2259 0.4210 1
P P9 4 0.2086 0.2295 0.7122 1
P P10 4 0.2919 0.7212 0.5037 1
P P11 4 0.4603 0.7314 0.3812 1
O O12 4 0.0249 0.7331 0.1750 1
O O13 4 0.0319 0.2418 0.0222 1
O O14 4 0.0843 0.5163 0.9166 1
O O15 4 0.0911 0.0464 0.9091 1
O O16 4 0.1635 0.1571 0.2686 1
O O17 4 0.1942 0.5513 0.1943 1
O O18 4 0.1989 0.1330 0.1108 1
O O19 4 0.2093 0.7342 0.9845 1
O O20 4 0.2919 0.2415 0.2738 1
O O21 4 0.3030 0.0598 0.9932 1
O O22 4 0.3040 0.6314 0.9164 1
O O23 4 0.3372 0.6790 0.1080 1
O O24 4 0.4138 0.5350 0.8221 1
O O25 4 0.4144 0.0044 0.8316 1
O O26 4 0.4706 0.7451 0.9925 1
O O27 4 0.4731 0.2300 0.1484 1
] | 4.129 | 0.012 | 0.6256 | 0.0176 |
MP | Mg3B(OF)3 | data_[Mg6B2O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.8995]
_cell_length_b [8.8995]
_cell_length_c [3.1410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Mg3B(OF)3]
_chemical_formula_sum '[Mg6 B2 O6 F6]'
_cell_volume [215.4411]
_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 6 0.0299 0.6631 0.7500 1
B B1 2 0.3333 0.6667 0.2500 1
O O2 6 0.1548 0.6040 0.2500 1
F F3 6 0.0892 0.2993 0.7500 1
] | 5.416 | 0.0 | 0.6932 | 0.0 |
MP | Li2Mn3NbO8 | data_[Li8Mn12Nb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0444]
_cell_length_b [10.3120]
_cell_length_c [9.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn3NbO8]
_chemical_formula_sum '[Li8 Mn12 Nb4 O32]'
_cell_volume [616.5829]
_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 0.0016 0.0006 0.5108 1
Li Li1 4 0.0091 0.3340 0.0962 1
Mn Mn2 4 0.0005 0.1689 0.7867 1
Mn Mn3 4 0.2454 0.4140 0.7846 1
Mn Mn4 4 0.2543 0.0833 0.2859 1
Nb Nb5 4 0.0207 0.3331 0.5103 1
O O6 4 0.0078 0.3340 0.8843 1
O O7 4 0.0160 0.4815 0.6531 1
O O8 4 0.2248 0.2512 0.6429 1
O O9 4 0.2401 0.0783 0.9062 1
O O10 4 0.2402 0.4128 0.4124 1
O O11 4 0.2772 0.2372 0.1661 1
O O12 4 0.4725 0.3323 0.9091 1
O O13 4 0.4901 0.4992 0.6976 1
] | 0.72 | 0.015 | 0.2588 | 0.021 |
MP | NdReMoO8 | data_[Nd4Re4Mo4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2793]
_cell_length_b [9.9767]
_cell_length_c [13.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdReMoO8]
_chemical_formula_sum '[Nd4 Re4 Mo4 O32]'
_cell_volume [776.2215]
_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 4 0.1763 0.7381 0.8749 1
Re Re1 4 0.3756 0.5111 0.6550 1
Mo Mo2 4 0.1583 0.1636 0.4204 1
O O3 4 0.0391 0.6776 0.0116 1
O O4 4 0.0764 0.2202 0.8093 1
O O5 4 0.1557 0.5025 0.8694 1
O O6 4 0.1606 0.1013 0.1534 1
O O7 4 0.3026 0.5790 0.5254 1
O O8 4 0.3610 0.5740 0.3090 1
O O9 4 0.4009 0.6383 0.7489 1
O O10 4 0.4395 0.2043 0.5129 1
] | 3.357 | 0.0 | 0.5751 | 0.0 |
MP | KCSeN | data_[K4C4Se4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6040]
_cell_length_b [7.7512]
_cell_length_c [12.0350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCSeN]
_chemical_formula_sum '[K4 C4 Se4 N4]'
_cell_volume [422.5048]
_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 0.3711 0.6955 0.0967 1
Se Se1 4 0.0388 0.0518 0.1977 1
C C2 4 0.1593 0.2233 0.1156 1
N N3 4 0.2379 0.1640 0.5612 1
] | 3.622 | 0.116 | 0.5935 | 0.104 |
MP | K2ZrF6 | data_[K8Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6961]
_cell_length_b [11.7482]
_cell_length_c [7.0159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2ZrF6]
_chemical_formula_sum '[K8 Zr4 F24]'
_cell_volume [551.9230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3429 0.0009 1
Zr Zr1 4 0.0000 0.0508 0.2500 1
F F2 8 0.0000 0.0991 0.5460 1
F F3 8 0.1898 0.1969 0.2500 1
F F4 8 0.2090 0.4907 0.2500 1
] | 5.694 | 0.002 | 0.7058 | 0.0042 |
MP | KNaHf4(PO4)6 | data_[K3Na3Hf12P18O72]
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
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8527]
_cell_length_b [8.8527]
_cell_length_c [23.2126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KNaHf4(PO4)6]
_chemical_formula_sum '[K3 Na3 Hf12 P18 O72]'
_cell_volume [1575.4540]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Na Na1 3 -0.0000 0.0000 0.5000 1
Hf Hf2 6 0.0000 0.0000 0.1470 1
Hf Hf3 6 0.0000 0.0000 0.3534 1
P P4 18 0.0021 0.2927 0.2496 1
O O5 18 0.0186 0.8158 0.6957 1
O O6 18 0.0206 0.1937 0.9089 1
O O7 18 0.0210 0.8309 0.4115 1
O O8 18 0.0230 0.2025 0.1958 1
] | 5.001 | 0.0 | 0.6732 | 0.0 |
MP | Dy3CuSe6 | data_[Dy12Cu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.7486]
_cell_length_b [7.0906]
_cell_length_c [17.0812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Dy3CuSe6]
_chemical_formula_sum '[Dy12 Cu4 Se24]'
_cell_volume [938.4780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0551 0.7725 0.5881 1
Dy Dy1 4 0.0592 0.7349 0.2529 1
Dy Dy2 4 0.0608 0.7553 0.9085 1
Cu Cu3 4 0.2071 0.3966 0.5236 1
Se Se4 4 0.0915 0.6128 0.0840 1
Se Se5 4 0.0934 0.6165 0.4196 1
Se Se6 4 0.0986 0.6183 0.7485 1
Se Se7 4 0.2470 0.0747 0.3232 1
Se Se8 4 0.2496 0.0639 0.4992 1
Se Se9 4 0.2499 0.0762 0.1794 1
] | 0.726 | 0.027 | 0.2601 | 0.0335 |
MP | Ga3C3N7 | data_[Ga24C24N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5841]
_cell_length_b [13.1065]
_cell_length_c [14.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ga3C3N7]
_chemical_formula_sum '[Ga24 C24 N56]'
_cell_volume [1248.0926]
_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
[
Ga Ga0 4 0.0188 0.5937 0.7178 1
Ga Ga1 4 0.0307 0.4039 0.4348 1
Ga Ga2 4 0.1209 0.8445 0.8533 1
Ga Ga3 4 0.1516 0.3365 0.7925 1
Ga Ga4 4 0.1571 0.5309 0.1143 1
Ga Ga5 4 0.1864 0.2386 0.1444 1
C C6 4 0.0118 0.7574 0.2012 1
C C7 4 0.0630 0.0221 0.2402 1
C C8 4 0.0839 0.5624 0.9153 1
C C9 4 0.1667 0.1368 0.9623 1
C C10 4 0.1724 0.3657 0.0016 1
C C11 4 0.2050 0.1967 0.5322 1
N N12 4 0.0153 0.9944 0.1642 1
N N13 4 0.0163 0.0568 0.6533 1
N N14 4 0.0769 0.7319 0.2787 1
N N15 4 0.0778 0.2780 0.3695 1
N N16 4 0.0942 0.7552 0.7351 1
N N17 4 0.1002 0.0568 0.3196 1
N N18 4 0.1093 0.4431 0.6928 1
N N19 4 0.1173 0.2555 0.5804 1
N N20 4 0.1586 0.1184 0.8795 1
N N21 4 0.1680 0.3784 0.0889 1
N N22 4 0.1779 0.3568 0.9203 1
N N23 4 0.1928 0.1494 0.0452 1
N N24 4 0.1935 0.8704 0.9863 1
N N25 4 0.1998 0.5698 0.9852 1
] | 2.156 | 0.21 | 0.4719 | 0.1617 |
MP | Ni(HO)2 | data_[Ni1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1655]
_cell_length_b [3.1655]
_cell_length_c [4.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni(HO)2]
_chemical_formula_sum '[Ni1 H2 O2]'
_cell_volume [40.5851]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4267 1
O O2 2 0.3333 0.6667 0.2186 1
] | 0.767 | 0.011 | 0.269 | 0.0164 |
MP | TbTiClO3 | data_[Tb4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
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 [9.8523]
_cell_length_b [3.9353]
_cell_length_c [9.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbTiClO3]
_chemical_formula_sum '[Tb4 Ti4 Cl4 O12]'
_cell_volume [370.6080]
_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 0.2216 0.5000 0.2056 1
Ti Ti1 4 0.1191 0.0000 0.4307 1
Cl Cl2 4 0.1150 0.5000 0.9057 1
O O3 4 0.0774 0.0000 0.6237 1
O O4 4 0.1508 0.0000 0.2540 1
O O5 4 0.1676 0.5000 0.4355 1
] | 3.156 | 0.0 | 0.5603 | 0.0 |
MP | Tm4(B2O5)3 | data_[Tm12B18O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.4249]
_cell_length_b [13.4249]
_cell_length_c [6.8847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tm4(B2O5)3]
_chemical_formula_sum '[Tm12 B18 O45]'
_cell_volume [1074.5832]
_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
[
Tm Tm0 9 0.0418 0.7830 0.0591 1
Tm Tm1 3 0.0000 0.0000 0.9941 1
B B2 9 0.1796 0.0509 0.3194 1
B B3 9 0.1902 0.7211 0.3196 1
O O4 9 0.0437 0.1523 0.2033 1
O O5 9 0.0773 0.6890 0.2818 1
O O6 9 0.1497 0.1185 0.8365 1
O O7 9 0.1638 0.0509 0.5210 1
O O8 9 0.1833 0.7839 0.9006 1
] | 5.245 | 0.088 | 0.6851 | 0.0842 |
MP | Li2VO2F | data_[Li4V2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0009]
_cell_length_b [6.0310]
_cell_length_c [6.4570]
_cell_angle_alpha [103.0730]
_cell_angle_beta [103.3706]
_cell_angle_gamma [90.2152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li4 V2 O4 F2]'
_cell_volume [110.5520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3341 0.1787 0.6707 1
Li Li1 1 0.3431 0.6621 0.6847 1
Li Li2 1 0.6678 0.3209 0.3298 1
Li Li3 1 0.9900 0.4812 0.9853 1
V V4 1 0.0029 0.0045 0.9840 1
V V5 1 0.6613 0.8513 0.3448 1
O O6 1 0.1727 0.0724 0.3289 1
O O7 1 0.4861 0.2384 0.9992 1
O O8 1 0.5321 0.7660 0.0166 1
O O9 1 0.8294 0.9095 0.6618 1
F F10 1 0.1528 0.5946 0.3372 1
F F11 1 0.8278 0.4205 0.6572 1
] | 0.088 | 0.07 | 0.0584 | 0.0706 |
MP | Zn2FeWO6 | data_[Zn4Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3054]
_cell_length_b [5.2666]
_cell_length_c [9.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2FeWO6]
_chemical_formula_sum '[Zn4 Fe2 W2 O12]'
_cell_volume [223.0002]
_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 4 0.2781 0.0212 0.2614 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0591 0.1898 0.9127 1
O O4 4 0.2701 0.6674 0.9493 1
O O5 4 0.3427 0.1027 0.7272 1
] | 2.261 | 0.081 | 0.4826 | 0.079 |
MP | CdH6(SO4)4 | data_[Cd2H12S8O32]
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 [5.5067]
_cell_length_b [15.7623]
_cell_length_c [9.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH6(SO4)4]
_chemical_formula_sum '[Cd2 H12 S8 O32]'
_cell_volume [813.7517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1877 0.2314 0.7753 1
H H2 4 0.1896 0.7306 0.4588 1
H H3 4 0.4693 0.2010 0.6771 1
S S4 4 0.1389 0.6702 0.2608 1
S S5 4 0.4098 0.0673 0.7796 1
O O6 4 0.0001 0.6030 0.3097 1
O O7 4 0.0474 0.2382 0.3186 1
O O8 4 0.1396 0.2184 0.0447 1
O O9 4 0.2920 0.0657 0.9006 1
O O10 4 0.2999 0.6481 0.1726 1
O O11 4 0.3068 0.7184 0.3968 1
O O12 4 0.3100 0.5632 0.6700 1
O O13 4 0.3710 0.1805 0.7419 1
] | 0.526 | 0.401 | 0.212 | 0.2552 |
MP | Tl3BS3 | data_[Tl6B2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7899]
_cell_length_b [9.9908]
_cell_length_c [6.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3BS3]
_chemical_formula_sum '[Tl6 B2 S6]'
_cell_volume [385.7968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2859 0.5485 0.6713 1
Tl Tl1 2 0.1596 0.2500 0.0087 1
B B2 2 0.3877 0.7500 0.2607 1
S S3 4 0.2508 0.5905 0.1802 1
S S4 2 0.3346 0.2500 0.5720 1
] | 1.422 | 0.0 | 0.3827 | 0.0 |
MP | Rb3Mo12PO40 | data_[Rb6Mo24P2O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [12.0336]
_cell_length_b [12.0336]
_cell_length_c [12.0336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Rb3Mo12PO40]
_chemical_formula_sum '[Rb6 Mo24 P2 O80]'
_cell_volume [1742.5476]
_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 6 0.0000 0.0000 0.5000 1
Mo Mo1 24 0.0079 0.2123 0.7877 1
P P2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0158 0.3117 0.3117 1
O O4 24 0.0974 0.0974 0.2523 1
O O5 24 0.1236 0.1236 0.7179 1
O O6 8 0.0742 0.0742 0.9258 1
] | 2.265 | 0.0 | 0.483 | 0.0 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.8787]
_cell_length_b [13.7667]
_cell_length_c [14.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1537.1042]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1524 0.0626 0.1599 1
Se Se1 8 0.0727 0.5493 0.1962 1
Se Se2 4 0.0000 0.0000 0.0000 1
Se Se3 4 0.2500 0.2500 0.1379 1
] | 1.229 | 0.541 | 0.3537 | 0.3114 |
MP | SrF2 | data_[Sr4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3720]
_cell_length_b [3.8308]
_cell_length_c [7.5214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrF2]
_chemical_formula_sum '[Sr4 F8]'
_cell_volume [183.5966]
_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 0.2485 0.2500 0.1139 1
F F1 4 0.0265 0.7500 0.3331 1
F F2 4 0.1426 0.7500 0.9286 1
] | 7.011 | 0.027 | 0.7587 | 0.0335 |
MP | CuH3C3O4 | data_[Cu8H24C24O32]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3179]
_cell_length_b [9.9641]
_cell_length_c [15.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH3C3O4]
_chemical_formula_sum '[Cu8 H24 C24 O32]'
_cell_volume [944.3405]
_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
[
Cu Cu0 4 0.2148 0.7485 0.6552 1
Cu Cu1 4 0.3872 0.6190 0.3411 1
H H2 4 0.0683 0.2110 0.1596 1
H H3 4 0.1278 0.1369 0.6039 1
H H4 4 0.1408 0.0549 0.3995 1
H H5 4 0.3555 0.5515 0.9326 1
H H6 4 0.4168 0.1421 0.8775 1
H H7 4 0.4233 0.5816 0.5460 1
C C8 4 0.0010 0.7026 0.8784 1
C C9 4 0.0056 0.0650 0.7570 1
C C10 4 0.1243 0.7481 0.4625 1
C C11 4 0.1480 0.6242 0.8190 1
C C12 4 0.2614 0.5107 0.8735 1
C C13 4 0.4074 0.0779 0.3244 1
O O14 4 0.0036 0.1179 0.8349 1
O O15 4 0.0719 0.7084 0.0364 1
O O16 4 0.1329 0.5255 0.2400 1
O O17 4 0.2802 0.6665 0.4561 1
O O18 4 0.2959 0.7116 0.7817 1
O O19 4 0.3884 0.0796 0.2398 1
O O20 4 0.4610 0.6482 0.1250 1
O O21 4 0.4678 0.0578 0.9045 1
] | 0.469 | 0.191 | 0.1965 | 0.1509 |
MP | Ti3Fe5O12 | data_[Ti6Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5762]
_cell_length_b [7.5534]
_cell_length_c [10.3385]
_cell_angle_alpha [89.8693]
_cell_angle_beta [89.9132]
_cell_angle_gamma [84.4086]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Fe5O12]
_chemical_formula_sum '[Ti6 Fe10 O24]'
_cell_volume [433.3752]
_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
[
Ti Ti0 1 0.1998 0.3589 0.7469 1
Ti Ti1 1 0.2177 0.3450 0.2518 1
Ti Ti2 1 0.2971 0.1415 0.5036 1
Ti Ti3 1 0.7036 0.8541 0.0051 1
Ti Ti4 1 0.7058 0.8511 0.4993 1
Ti Ti5 1 0.7122 0.3565 0.0006 1
Fe Fe6 1 0.2099 0.8507 0.7506 1
Fe Fe7 1 0.2121 0.8547 0.2474 1
Fe Fe8 1 0.2849 0.6439 0.4954 1
Fe Fe9 1 0.2868 0.6459 0.0024 1
Fe Fe10 1 0.2899 0.1449 0.9985 1
Fe Fe11 1 0.7152 0.3605 0.5019 1
Fe Fe12 1 0.7786 0.1406 0.7533 1
Fe Fe13 1 0.7899 0.6468 0.7490 1
Fe Fe14 1 0.7940 0.1448 0.2515 1
Fe Fe15 1 0.7947 0.6515 0.2502 1
O O16 1 0.0321 0.2458 0.4042 1
O O17 1 0.1498 0.5822 0.3108 1
O O18 1 0.1569 0.5909 0.8149 1
O O19 1 0.1573 0.1079 0.1718 1
O O20 1 0.1650 0.0958 0.6699 1
O O21 1 0.3407 0.3910 0.5893 1
O O22 1 0.3493 0.9171 0.4316 1
O O23 1 0.3545 0.9049 0.9186 1
O O24 1 0.3620 0.3919 0.0864 1
O O25 1 0.4693 0.2653 0.8519 1
O O26 1 0.4883 0.2623 0.3470 1
O O27 1 0.5021 0.7500 0.6547 1
O O28 1 0.5182 0.7547 0.1471 1
O O29 1 0.6484 0.0872 0.5652 1
O O30 1 0.6494 0.6096 0.4196 1
O O31 1 0.6550 0.0926 0.0617 1
O O32 1 0.6666 0.5838 0.9245 1
O O33 1 0.8410 0.4071 0.1626 1
O O34 1 0.8442 0.8959 0.3387 1
O O35 1 0.8514 0.8911 0.8359 1
O O36 1 0.8563 0.3990 0.6825 1
O O37 1 0.9788 0.7644 0.0918 1
O O38 1 0.9812 0.7607 0.5988 1
O O39 1 0.9902 0.2574 0.9129 1
] | 0.199 | 0.04 | 0.1078 | 0.0456 |
MP | ZrP2(HO4)2 | data_[Zr8P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [I4_1cd]
_cell_length_a [11.5037]
_cell_length_b [11.5037]
_cell_length_c [10.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [ZrP2(HO4)2]
_chemical_formula_sum '[Zr8 P16 H16 O64]'
_cell_volume [1443.7919]
_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
[
Zr Zr0 8 0.0000 0.0000 0.2550 1
P P1 16 0.0375 0.3046 0.2525 1
H H2 16 0.2048 0.2569 0.1731 1
O O3 16 0.0046 0.3705 0.6393 1
O O4 16 0.0137 0.3712 0.3705 1
O O5 16 0.0147 0.8178 0.2554 1
O O6 16 0.1767 0.7063 0.7490 1
] | 4.375 | 0.0 | 0.6399 | 0.0 |
MP | Li5NiO4 | data_[Li40Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1580]
_cell_length_b [15.6875]
_cell_length_c [9.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5NiO4]
_chemical_formula_sum '[Li40 Ni8 O32]'
_cell_volume [762.3634]
_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 0.0708 0.1429 0.3046 1
Li Li1 8 0.0819 0.0661 0.5689 1
Li Li2 8 0.0934 0.5026 0.3291 1
Li Li3 8 0.0962 0.6708 0.6766 1
Li Li4 8 0.0967 0.7473 0.9216 1
Ni Ni5 8 0.1703 0.1214 0.0396 1
O O6 8 0.1830 0.6238 0.4527 1
O O7 8 0.1902 0.5362 0.1457 1
O O8 8 0.2276 0.7192 0.1360 1
O O9 8 0.2278 0.6249 0.8517 1
] | 1.814 | 0.098 | 0.4338 | 0.0914 |
MP | RbAs4(HO4)3 | data_[Rb1As4H3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2694]
_cell_length_b [7.2503]
_cell_length_c [7.9895]
_cell_angle_alpha [116.3465]
_cell_angle_beta [94.4422]
_cell_angle_gamma [95.2516]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbAs4(HO4)3]
_chemical_formula_sum '[Rb1 As4 H3 O12]'
_cell_volume [269.9880]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0031 0.0042 0.9987 1
As As1 1 0.1475 0.3650 0.6893 1
As As2 1 0.3999 0.6857 0.5661 1
As As3 1 0.5969 0.3115 0.4374 1
As As4 1 0.8452 0.6331 0.3212 1
H H5 1 0.4907 0.0424 0.7001 1
H H6 1 0.5084 0.9548 0.2975 1
H H7 1 0.9769 0.5205 0.0204 1
O O8 1 0.0914 0.3557 0.8900 1
O O9 1 0.1124 0.7772 0.4872 1
O O10 1 0.2202 0.6253 0.7359 1
O O11 1 0.3139 0.4164 0.3781 1
O O12 1 0.4138 0.2391 0.6076 1
O O13 1 0.4958 0.9433 0.7544 1
O O14 1 0.5003 0.0559 0.2459 1
O O15 1 0.5847 0.7644 0.3962 1
O O16 1 0.6901 0.5849 0.6196 1
O O17 1 0.7801 0.3718 0.2639 1
O O18 1 0.8870 0.6468 0.1153 1
O O19 1 0.8887 0.2232 0.5104 1
] | 2.769 | 0.0 | 0.5293 | 0.0 |
MP | Rb2Ba6Sb5HO | data_[Rb8Ba24Sb20H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9128]
_cell_length_b [8.9128]
_cell_length_c [28.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb2Ba6Sb5HO]
_chemical_formula_sum '[Rb8 Ba24 Sb20 H4 O4]'
_cell_volume [2272.8291]
_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 0.1680 0.3320 0.5000 1
Ba Ba1 16 0.1573 0.3427 0.3063 1
Ba Ba2 8 0.0000 0.0000 0.0928 1
Sb Sb3 16 0.1166 0.3834 0.1027 1
Sb Sb4 4 0.0000 0.0000 0.2500 1
H H5 4 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.5000 0.2500 1
] | 0.859 | 0.013 | 0.288 | 0.0188 |
MP | LiCoBO3 | data_[Li8Co8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1749]
_cell_length_b [8.9272]
_cell_length_c [10.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li8 Co8 B8 O24]'
_cell_volume [478.1626]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1623 0.0064 0.1644 1
Li Li1 4 0.3378 0.4984 0.4135 1
Co Co2 4 0.1627 0.3351 0.1441 1
Co Co3 4 0.3382 0.1653 0.8951 1
B B4 4 0.1674 0.3317 0.6222 1
B B5 4 0.3349 0.1677 0.3725 1
O O6 4 0.0926 0.3346 0.9084 1
O O7 4 0.1932 0.0371 0.3583 1
O O8 4 0.2113 0.3055 0.3438 1
O O9 4 0.2832 0.1979 0.6559 1
O O10 4 0.3081 0.4625 0.6094 1
O O11 4 0.3990 0.1646 0.0943 1
] | 2.803 | 0.139 | 0.5322 | 0.1192 |
MP | Gd2W2O9 | data_[Gd16W16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.9014]
_cell_length_b [15.7119]
_cell_length_c [7.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Gd2W2O9]
_chemical_formula_sum '[Gd16 W16 O72]'
_cell_volume [1355.9657]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2353 0.3553 0.9965 1
Gd Gd1 4 0.0000 0.2254 0.7500 1
Gd Gd2 4 0.0000 0.2295 0.2500 1
W W3 8 0.2279 0.3779 0.4971 1
W W4 4 0.0000 0.4997 0.7500 1
W W5 4 0.0450 0.0000 0.5000 1
O O6 8 0.0308 0.1201 0.4913 1
O O7 8 0.0801 0.2894 0.9964 1
O O8 8 0.1096 0.4133 0.3080 1
O O9 8 0.1098 0.4146 0.6874 1
O O10 8 0.1545 0.2681 0.4964 1
O O11 8 0.1812 0.1486 0.7958 1
O O12 8 0.1829 0.1504 0.1986 1
O O13 4 0.0000 0.0050 0.7500 1
O O14 4 0.0582 0.5000 0.0000 1
O O15 4 0.1985 0.0000 0.5000 1
O O16 4 0.2258 0.0000 0.0000 1
] | 2.32 | 0.056 | 0.4884 | 0.0594 |
MP | Sm3SiS6Cl | data_[Sm24Si8S48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4841]
_cell_length_b [10.3755]
_cell_length_c [16.2351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3SiS6Cl]
_chemical_formula_sum '[Sm24 Si8 S48 Cl8]'
_cell_volume [2102.9182]
_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
[
Sm Sm0 8 0.1184 0.5360 0.3883 1
Sm Sm1 8 0.1875 0.0436 0.0953 1
Sm Sm2 4 0.1160 0.2500 0.8765 1
Sm Sm3 4 0.1232 0.7500 0.8618 1
Si Si4 4 0.1164 0.2500 0.2594 1
Si Si5 4 0.1639 0.7500 0.2228 1
S S6 8 0.0279 0.0814 0.2295 1
S S7 8 0.1576 0.5100 0.9316 1
S S8 8 0.2387 0.0895 0.7544 1
S S9 4 0.0205 0.7500 0.2929 1
S S10 4 0.0634 0.2500 0.0471 1
S S11 4 0.1181 0.7500 0.0970 1
S S12 4 0.1444 0.2500 0.3885 1
S S13 4 0.1861 0.7500 0.4714 1
S S14 4 0.2295 0.7500 0.6986 1
Cl Cl15 8 0.1035 0.0428 0.5600 1
] | 2.633 | 0.0 | 0.5176 | 0.0 |
MP | MgSbRh2 | data_[Mg2Sb2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1143]
_cell_length_b [11.0052]
_cell_length_c [15.3722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgSbRh2]
_chemical_formula_sum '[Mg2 Sb2 Rh4]'
_cell_volume [1711.0865]
_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
Sb Sb1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2356 0.5000 0.5000 1
] | 0.054 | 2.567 | 0.04 | 0.738 |
MP | NaGaH4 | data_[Na4Ga4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0892]
_cell_length_b [6.5309]
_cell_length_c [7.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaGaH4]
_chemical_formula_sum '[Na4 Ga4 H16]'
_cell_volume [328.2299]
_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 0.3381 0.2500 1
Ga Ga1 4 0.0000 0.1681 0.7500 1
H H2 8 0.0000 0.3149 0.5700 1
H H3 8 0.1828 0.0256 0.7500 1
] | 4.734 | 0.0 | 0.6595 | 0.0 |
MP | Li4Mn2P4H3O16 | data_[Li4Mn2P4H3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0022]
_cell_length_b [7.6772]
_cell_length_c [8.2453]
_cell_angle_alpha [91.2649]
_cell_angle_beta [92.3392]
_cell_angle_gamma [100.2863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2P4H3O16]
_chemical_formula_sum '[Li4 Mn2 P4 H3 O16]'
_cell_volume [311.1534]
_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 0.1363 0.6889 0.6511 1
Li Li1 1 0.3781 0.8427 0.1274 1
Li Li2 1 0.6062 0.1612 0.8755 1
Li Li3 1 0.8627 0.3113 0.3454 1
Mn Mn4 1 0.4985 0.0024 0.4980 1
Mn Mn5 1 0.9973 0.4962 0.0023 1
P P6 1 0.1066 0.2547 0.6715 1
P P7 1 0.3635 0.2351 0.1507 1
P P8 1 0.6360 0.7579 0.8474 1
P P9 1 0.8900 0.7456 0.3285 1
H H10 1 0.4304 0.4400 0.5780 1
H H11 1 0.5636 0.5538 0.4115 1
H H12 1 0.9580 0.9797 0.9859 1
O O13 1 0.0094 0.6937 0.1687 1
O O14 1 0.1136 0.8277 0.4519 1
O O15 1 0.1398 0.3566 0.1712 1
O O16 1 0.2405 0.0558 0.0658 1
O O17 1 0.2407 0.4455 0.5949 1
O O18 1 0.3395 0.1530 0.6943 1
O O19 1 0.4102 0.6705 0.9533 1
O O20 1 0.4684 0.2070 0.3257 1
O O21 1 0.5301 0.7973 0.6776 1
O O22 1 0.5948 0.3332 0.0509 1
O O23 1 0.6573 0.8473 0.3050 1
O O24 1 0.7585 0.5563 0.4089 1
O O25 1 0.7639 0.9462 0.9315 1
O O26 1 0.8652 0.6447 0.8303 1
O O27 1 0.8858 0.1727 0.5465 1
O O28 1 0.9836 0.3051 0.8304 1
] | 0.561 | 0.031 | 0.221 | 0.0374 |
MP | VCrP2(O4F)2 | data_[V1Cr1P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1054]
_cell_length_b [5.2852]
_cell_length_c [7.3340]
_cell_angle_alpha [109.4508]
_cell_angle_beta [107.2992]
_cell_angle_gamma [95.0073]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCrP2(O4F)2]
_chemical_formula_sum '[V1 Cr1 P2 O8 F2]'
_cell_volume [174.3022]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
P P2 2 0.4193 0.1156 0.7504 1
O O3 2 0.2575 0.1310 0.9051 1
O O4 2 0.2584 0.8207 0.1183 1
O O5 2 0.3357 0.8260 0.5883 1
O O6 2 0.3547 0.3406 0.6694 1
F F7 2 0.1463 0.3135 0.2533 1
] | 0.942 | 0.042 | 0.3041 | 0.0474 |
MP | PrTl(SO5)2 | data_[Pr4Tl4S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
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 [7.2741]
_cell_length_b [11.8734]
_cell_length_c [13.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrTl(SO5)2]
_chemical_formula_sum '[Pr4 Tl4 S8 O40]'
_cell_volume [971.7150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.4139 0.5795 0.6641 1
Tl Tl1 4 0.0717 0.1318 0.3207 1
S S2 4 0.1768 0.0568 0.9298 1
S S3 4 0.3671 0.5933 0.1193 1
O O4 4 0.0509 0.5958 0.6356 1
O O5 4 0.1911 0.5692 0.4345 1
O O6 4 0.2326 0.5705 0.9933 1
O O7 4 0.2780 0.5416 0.1903 1
O O8 4 0.2869 0.1046 0.8715 1
O O9 4 0.2885 0.0938 0.0568 1
O O10 4 0.3333 0.1839 0.5947 1
O O11 4 0.3959 0.7177 0.1430 1
O O12 4 0.4122 0.0380 0.3231 1
O O13 4 0.4801 0.7044 0.8801 1
] | 1.126 | 0.357 | 0.3369 | 0.2357 |
MP | P2O9 | data_[P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8777]
_cell_length_b [13.5789]
_cell_length_c [8.4224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2O9]
_chemical_formula_sum '[P8 O36]'
_cell_volume [841.8753]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2395 0.1021 0.9354 1
P P1 4 0.3548 0.6365 0.9257 1
O O2 4 0.0180 0.1389 0.3636 1
O O3 4 0.0872 0.1680 0.9508 1
O O4 4 0.1935 0.5073 0.4463 1
O O5 4 0.2059 0.5724 0.9512 1
O O6 4 0.2587 0.1195 0.7620 1
O O7 4 0.2847 0.7434 0.9131 1
O O8 4 0.3861 0.6060 0.7620 1
O O9 4 0.4178 0.1278 0.0806 1
O O10 4 0.4588 0.1281 0.4313 1
] | 0.223 | 0.544 | 0.1171 | 0.3125 |
MP | Cu3SbS3 | data_[Cu12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5415]
_cell_length_b [8.0991]
_cell_length_c [10.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cu3SbS3]
_chemical_formula_sum '[Cu12 Sb4 S12]'
_cell_volume [544.0296]
_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
[
Cu Cu0 4 0.0124 0.5762 0.0334 1
Cu Cu1 4 0.0545 0.1691 0.0944 1
Cu Cu2 4 0.1300 0.3678 0.4123 1
Sb Sb3 4 0.1137 0.2253 0.7640 1
S S4 4 0.1021 0.8180 0.9262 1
S S5 4 0.1023 0.8383 0.5545 1
S S6 4 0.1252 0.5497 0.2452 1
] | 0.998 | 0.02 | 0.3145 | 0.0264 |
MP | Li3VF5 | data_[Li24V8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6618]
_cell_length_b [12.0163]
_cell_length_c [12.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li3VF5]
_chemical_formula_sum '[Li24 V8 F40]'
_cell_volume [819.3474]
_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 0.0429 0.1990 0.8300 1
Li Li1 8 0.1627 0.0827 0.5799 1
Li Li2 8 0.2306 0.5375 0.3161 1
V V3 8 0.2192 0.1665 0.0724 1
F F4 8 0.0411 0.1425 0.3532 1
F F5 8 0.1092 0.6872 0.5073 1
F F6 8 0.1170 0.0184 0.1613 1
F F7 8 0.1823 0.5721 0.9302 1
F F8 8 0.1851 0.2009 0.6924 1
] | 2.95 | 0.093 | 0.5442 | 0.0879 |
MP | Ba3As2S8O7 | data_[Ba12As8S32O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8074]
_cell_length_b [12.5763]
_cell_length_c [16.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As2S8O7]
_chemical_formula_sum '[Ba12 As8 S32 O28]'
_cell_volume [2002.4260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0830 0.1864 0.6957 1
Ba Ba1 4 0.2750 0.5022 0.6915 1
Ba Ba2 4 0.3201 0.6105 0.2535 1
As As3 4 0.0827 0.2474 0.9452 1
As As4 4 0.4615 0.2389 0.3508 1
S S5 4 0.0615 0.6390 0.4994 1
S S6 4 0.0684 0.0738 0.4506 1
S S7 4 0.0884 0.7096 0.7072 1
S S8 4 0.2247 0.7352 0.5391 1
S S9 4 0.3925 0.1546 0.7123 1
S S10 4 0.3976 0.1959 0.0270 1
S S11 4 0.4110 0.5445 0.9708 1
S S12 4 0.4264 0.1078 0.9317 1
O O13 4 0.0217 0.1115 0.1134 1
O O14 4 0.0617 0.5235 0.1456 1
O O15 4 0.2899 0.0569 0.8454 1
O O16 4 0.2999 0.1783 0.2807 1
O O17 4 0.3764 0.5918 0.8736 1
O O18 4 0.3998 0.1133 0.1008 1
O O19 4 0.4638 0.0402 0.7346 1
] | 0.083 | 0.515 | 0.0558 | 0.3015 |
MP | SrCaMnRuO6 | data_[Sr2Ca2Mn2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6432]
_cell_length_b [5.6924]
_cell_length_c [7.6481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrCaMnRuO6]
_chemical_formula_sum '[Sr2 Ca2 Mn2 Ru2 O12]'
_cell_volume [245.6697]
_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 0.2541 0.4666 0.4999 1
Ca Ca1 2 0.2450 0.5448 0.0006 1
Mn Mn2 2 0.2516 0.0016 0.7536 1
Ru Ru3 2 0.2512 0.0010 0.2444 1
O O4 2 0.0310 0.2982 0.7960 1
O O5 2 0.0474 0.2804 0.2034 1
O O6 2 0.1819 0.0119 0.5027 1
O O7 2 0.3379 0.9711 0.9947 1
O O8 2 0.4522 0.7194 0.2803 1
O O9 2 0.4728 0.7050 0.7207 1
] | 0.039 | 0.03 | 0.031 | 0.0364 |
MP | K2Mn(NbCl3)6 | data_[K6Mn3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.3281]
_cell_length_b [9.3281]
_cell_length_c [25.6264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2Mn(NbCl3)6]
_chemical_formula_sum '[K6 Mn3 Nb18 Cl54]'
_cell_volume [1931.1013]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2779 1
Mn Mn1 3 0.0000 0.0000 0.0000 1
Nb Nb2 18 0.0423 0.2000 0.5468 1
Cl Cl3 18 0.0274 0.2419 0.9416 1
Cl Cl4 18 0.0491 0.2343 0.3896 1
Cl Cl5 18 0.0522 0.2463 0.1675 1
] | 1.032 | 0.016 | 0.3206 | 0.0221 |
MP | TiAlIr2 | data_[Ti2Al2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.0325]
_cell_length_b [10.7149]
_cell_length_c [15.1541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiAlIr2]
_chemical_formula_sum '[Ti2 Al2 Ir4]'
_cell_volume [1466.6462]
_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
[
Ti Ti0 2 0.0000 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.2325 0.5000 0.5000 1
] | 0.395 | 3.251 | 0.1751 | 0.8184 |
MP | LiEr2S2O8F3 | data_[Li4Er8S8O32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.8024]
_cell_length_b [6.4061]
_cell_length_c [8.1729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiEr2S2O8F3]
_chemical_formula_sum '[Li4 Er8 S8 O32 F12]'
_cell_volume [774.9964]
_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 0.3696 0.2500 1
Er Er1 8 0.1015 0.1081 0.8659 1
S S2 8 0.1645 0.3930 0.5053 1
O O3 8 0.1103 0.2579 0.3912 1
O O4 8 0.1143 0.4066 0.0245 1
O O5 8 0.1762 0.2892 0.6648 1
O O6 8 0.2457 0.0642 0.9345 1
F F7 8 0.0511 0.0363 0.1249 1
F F8 4 0.0000 0.3236 0.7500 1
] | 6.176 | 0.014 | 0.7264 | 0.0199 |
MP | Na2ZnS2 | data_[Na16Zn8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7556]
_cell_length_b [18.6756]
_cell_length_c [7.1649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2ZnS2]
_chemical_formula_sum '[Na16 Zn8 S16]'
_cell_volume [903.9676]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0107 0.0685 0.3143 1
Na Na1 8 0.1779 0.7006 0.4559 1
Zn Zn2 8 0.1335 0.0789 0.8786 1
S S3 8 0.2079 0.5479 0.6052 1
S S4 8 0.2247 0.1662 0.0777 1
] | 2.116 | 0.029 | 0.4677 | 0.0354 |
MP | SrGd2BeO5 | data_[Sr4Gd8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5443]
_cell_length_b [6.5524]
_cell_length_c [7.1864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SrGd2BeO5]
_chemical_formula_sum '[Sr4 Gd8 Be4 O20]'
_cell_volume [449.4206]
_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 0.1757 0.9164 0.9820 1
Gd Gd1 4 0.0210 0.4062 0.7468 1
Gd Gd2 4 0.1749 0.9287 0.5257 1
Be Be3 4 0.1005 0.1929 0.2489 1
O O4 4 0.0084 0.9809 0.2478 1
O O5 4 0.0664 0.3053 0.4439 1
O O6 4 0.0722 0.3195 0.0565 1
O O7 4 0.2188 0.6617 0.2478 1
O O8 4 0.2247 0.6327 0.7506 1
] | 2.226 | 0.052 | 0.4791 | 0.056 |
MP | LiSiBiO4 | data_[Li6Si6Bi6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.9840]
_cell_length_b [8.9840]
_cell_length_c [8.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li6 Si6 Bi6 O24]'
_cell_volume [584.5586]
_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
[
Li Li0 6 0.0271 0.6845 0.2571 1
Si Si1 6 0.0233 0.6767 0.8710 1
Bi Bi2 2 0.0000 0.0000 0.4467 1
Bi Bi3 2 0.3333 0.6667 0.5476 1
Bi Bi4 2 0.3333 0.6667 0.9960 1
O O5 6 0.0793 0.8641 0.7817 1
O O6 6 0.1096 0.5722 0.7843 1
O O7 6 0.1157 0.7317 0.0480 1
O O8 6 0.1881 0.4326 0.3885 1
] | 3.336 | 0.064 | 0.5736 | 0.0659 |
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