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 | Cu2H6C3N4O | data_[Cu8H24C12N16O4]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8169]
_cell_length_b [8.3770]
_cell_length_c [7.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H6C3N4O]
_chemical_formula_sum '[Cu8 H24 C12 N16 O4]'
_cell_volume [777.5487]
_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 0.0682 0.1065 0.6303 1
Cu Cu1 4 0.3993 0.2109 0.8227 1
H H2 4 0.1213 0.6079 0.6413 1
H H3 4 0.1986 0.0539 0.1019 1
H H4 4 0.2440 0.6341 0.5439 1
H H5 4 0.2474 0.5863 0.7507 1
H H6 4 0.2758 0.6139 0.0210 1
H H7 4 0.3881 0.6803 0.9661 1
C C8 4 0.0400 0.5874 0.2331 1
C C9 4 0.2725 0.2287 0.4400 1
C C10 4 0.4646 0.0145 0.7685 1
N N11 4 0.0187 0.7045 0.3085 1
N N12 4 0.1943 0.1836 0.5129 1
N N13 4 0.2030 0.5667 0.6337 1
N N14 4 0.4884 0.1041 0.2653 1
O O15 4 0.3061 0.6917 0.9444 1
] | 2.148 | 0.189 | 0.471 | 0.1497 |
MP | Li10Si(PS6)2 | data_[Li20Si2P4S24]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [8.7709]
_cell_length_b [8.7709]
_cell_length_c [12.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Li10Si(PS6)2]
_chemical_formula_sum '[Li20 Si2 P4 S24]'
_cell_volume [970.7615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2309 0.2735 0.2950 1
Li Li1 8 0.2572 0.2751 0.0363 1
Li Li2 2 0.0000 0.0000 0.4395 1
Li Li3 2 0.5000 0.5000 0.0481 1
Si Si4 2 0.5000 0.5000 0.3012 1
P P5 2 0.0000 0.0000 0.1859 1
P P6 2 0.0000 0.5000 0.5036 1
S S7 4 0.0000 0.1926 0.7774 1
S S8 4 0.0000 0.1960 0.0940 1
S S9 4 0.0000 0.3053 0.4113 1
S S10 4 0.1903 0.5000 0.5972 1
S S11 4 0.2985 0.5000 0.8997 1
S S12 4 0.3011 0.5000 0.2022 1
] | 2.61 | 0.018 | 0.5155 | 0.0243 |
MP | TaBi4ClO8 | data_[Ta1Bi4Cl1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9071]
_cell_length_b [3.9071]
_cell_length_c [14.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaBi4ClO8]
_chemical_formula_sum '[Ta1 Bi4 Cl1 O8]'
_cell_volume [218.5566]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.0000 0.0000 0.3600 1
Bi Bi2 2 0.5000 0.5000 0.1832 1
Cl Cl3 1 0.5000 0.5000 0.5000 1
O O4 4 0.0000 0.5000 0.2837 1
O O5 2 0.0000 0.0000 0.1414 1
O O6 2 0.0000 0.5000 0.0000 1
] | 1.007 | 0.07 | 0.3161 | 0.0706 |
MP | Na2Dy2B2TeO10 | data_[Na4Dy4B4Te2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
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 [6.3685]
_cell_length_b [10.0599]
_cell_length_c [6.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Dy2B2TeO10]
_chemical_formula_sum '[Na4 Dy4 B4 Te2 O20]'
_cell_volume [422.2619]
_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 0.4148 0.6111 0.8356 1
Dy Dy1 4 0.1269 0.1662 0.0235 1
B B2 4 0.3365 0.5997 0.3730 1
Te Te3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0062 0.6503 0.8226 1
O O5 4 0.1616 0.1162 0.3649 1
O O6 4 0.2004 0.5617 0.4923 1
O O7 4 0.2910 0.5608 0.1652 1
O O8 4 0.4812 0.1728 0.0568 1
] | 2.888 | 0.0 | 0.5392 | 0.0 |
MP | Rb2O | data_[Rb16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8798]
_cell_length_b [13.5117]
_cell_length_c [7.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb16 O8]'
_cell_volume [657.1369]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0010 0.5239 0.7612 1
Rb Rb1 8 0.1480 0.2041 0.1180 1
O O2 8 0.2300 0.6140 0.4604 1
] | 1.345 | 0.014 | 0.3715 | 0.0199 |
MP | Mg3Si4O13 | data_[Mg6Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.3319]
_cell_length_b [9.3531]
_cell_length_c [10.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg3Si4O13]
_chemical_formula_sum '[Mg6 Si8 O26]'
_cell_volume [508.6233]
_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 4 0.4997 0.3240 0.4996 1
Mg Mg1 2 0.4995 0.0000 0.5000 1
Si Si2 4 0.0764 0.3339 0.2280 1
Si Si3 4 0.4237 0.1661 0.7721 1
O O4 4 0.1252 0.3331 0.3891 1
O O5 4 0.1896 0.2489 0.8271 1
O O6 4 0.3110 0.2514 0.1739 1
O O7 4 0.3748 0.1670 0.6116 1
O O8 2 0.0562 0.5000 0.1750 1
O O9 2 0.1230 0.0000 0.4159 1
O O10 2 0.3778 0.5000 0.5838 1
O O11 2 0.4436 0.0000 0.8258 1
O O12 2 0.4850 0.5000 0.9706 1
] | 0.049 | 0.218 | 0.0371 | 0.1661 |
MP | Li2VAsCO7 | data_[Li4V2As2C2O14]
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
As 2.1800 1.1500 0.6600
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 [5.1191]
_cell_length_b [6.5973]
_cell_length_c [8.7623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2VAsCO7]
_chemical_formula_sum '[Li4 V2 As2 C2 O14]'
_cell_volume [295.2711]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2833 0.0071 0.7063 1
V V1 2 0.2965 0.7500 0.1650 1
As As2 2 0.2177 0.2500 0.0825 1
C C3 2 0.2327 0.7500 0.4453 1
O O4 4 0.3312 0.0469 0.1896 1
O O5 2 0.0357 0.7500 0.3382 1
O O6 2 0.1174 0.7500 0.9429 1
O O7 2 0.1976 0.7500 0.5867 1
O O8 2 0.3356 0.2500 0.9018 1
O O9 2 0.4656 0.7500 0.3903 1
] | 2.116 | 0.041 | 0.4677 | 0.0465 |
MP | Gd3Sb4Au3 | data_[Gd12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.0051]
_cell_length_b [10.0051]
_cell_length_c [10.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Gd3Sb4Au3]
_chemical_formula_sum '[Gd12 Sb16 Au12]'
_cell_volume [1001.5290]
_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 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0867 0.4133 0.5867 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.498 | 0.0 | 0.2045 | 0.0 |
MP | KMnIO6 | data_[K8Mn8I8O48]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1039]
_cell_length_b [8.8979]
_cell_length_c [24.4442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KMnIO6]
_chemical_formula_sum '[K8 Mn8 I8 O48]'
_cell_volume [1110.0887]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3333 0.8750 1
K K1 4 0.0010 0.3338 0.3752 1
Mn Mn2 4 0.0001 0.6663 0.2500 1
Mn Mn3 2 0.0000 0.6669 0.0000 1
Mn Mn4 2 0.0000 0.6736 0.5000 1
I I5 4 0.0002 0.9997 0.2501 1
I I6 2 0.0000 0.0003 0.5000 1
I I7 2 0.0000 0.9997 0.0000 1
O O8 4 0.1121 0.8331 0.4554 1
O O9 4 0.1165 0.8343 0.7060 1
O O10 4 0.1189 0.8354 0.9559 1
O O11 4 0.1189 0.8354 0.2059 1
O O12 4 0.1859 0.1415 0.9558 1
O O13 4 0.1859 0.1414 0.2059 1
O O14 4 0.1877 0.1413 0.7060 1
O O15 4 0.1906 0.5251 0.2058 1
O O16 4 0.1919 0.5228 0.7058 1
O O17 4 0.1920 0.5229 0.9558 1
O O18 4 0.2027 0.5285 0.4543 1
O O19 4 0.2073 0.1350 0.4552 1
] | 1.686 | 0.006 | 0.4181 | 0.0101 |
MP | SrNdCoO4 | data_[Sr2Nd2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8230]
_cell_length_b [3.8230]
_cell_length_c [12.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrNdCoO4]
_chemical_formula_sum '[Sr2 Nd2 Co2 O8]'
_cell_volume [183.0331]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6428 1
Nd Nd1 2 0.0000 0.0000 0.3607 1
Co Co2 2 0.0000 0.0000 0.0019 1
O O3 4 0.0000 0.5000 0.4920 1
O O4 2 0.0000 0.0000 0.1734 1
O O5 2 0.0000 0.0000 0.8371 1
] | 0.622 | 0.019 | 0.2361 | 0.0254 |
MP | V3H6CNO7 | data_[V12H24C4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4525]
_cell_length_b [6.7349]
_cell_length_c [15.4622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3H6CNO7]
_chemical_formula_sum '[V12 H24 C4 N4 O28]'
_cell_volume [848.8801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3390 0.2452 0.8134 1
V V1 4 0.4123 0.7425 0.8995 1
V V2 4 0.4147 0.5329 0.1961 1
H H3 4 0.0329 0.5723 0.6230 1
H H4 4 0.0504 0.1631 0.3099 1
H H5 4 0.0597 0.2184 0.0006 1
H H6 4 0.0818 0.5810 0.1709 1
H H7 4 0.1149 0.0221 0.4207 1
H H8 4 0.1828 0.1175 0.9667 1
C C9 4 0.0632 0.1802 0.9333 1
N N10 4 0.0351 0.1355 0.3693 1
O O11 4 0.1373 0.2286 0.2302 1
O O12 4 0.2301 0.5844 0.0801 1
O O13 4 0.2497 0.7120 0.8916 1
O O14 4 0.3769 0.5487 0.3103 1
O O15 4 0.4139 0.2196 0.9635 1
O O16 4 0.4328 0.2442 0.7362 1
O O17 4 0.4407 0.5180 0.8481 1
] | 1.99 | 0.153 | 0.454 | 0.128 |
MP | LiP3PbO9 | data_[Li2P6Pb2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8679]
_cell_length_b [7.3616]
_cell_length_c [7.5304]
_cell_angle_alpha [83.6399]
_cell_angle_beta [79.4806]
_cell_angle_gamma [82.0052]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiP3PbO9]
_chemical_formula_sum '[Li2 P6 Pb2 O18]'
_cell_volume [369.2598]
_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 0.4580 0.8273 0.8304 1
P P1 2 0.1512 0.7179 0.2289 1
P P2 2 0.2327 0.1573 0.5601 1
P P3 2 0.4147 0.3850 0.7818 1
Pb Pb4 2 0.0254 0.2309 0.1515 1
O O5 2 0.0079 0.7729 0.4164 1
O O6 2 0.0696 0.5646 0.1599 1
O O7 2 0.1752 0.8842 0.0930 1
O O8 2 0.2647 0.9899 0.6884 1
O O9 2 0.2933 0.1495 0.3586 1
O O10 2 0.3220 0.3299 0.6155 1
O O11 2 0.3503 0.6494 0.3092 1
O O12 2 0.3581 0.5875 0.7947 1
O O13 2 0.3749 0.2522 0.9484 1
] | 4.76 | 0.01 | 0.6608 | 0.0152 |
MP | Na3InAs2 | data_[Na24In8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8020]
_cell_length_b [7.6037]
_cell_length_c [15.8913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3InAs2]
_chemical_formula_sum '[Na24 In8 As16]'
_cell_volume [1182.9566]
_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 0.0668 0.0261 0.8945 1
Na Na1 4 0.1261 0.6513 0.2030 1
Na Na2 4 0.1876 0.5318 0.8512 1
Na Na3 4 0.3210 0.0083 0.1379 1
Na Na4 4 0.3832 0.6526 0.4533 1
Na Na5 4 0.4393 0.5111 0.1053 1
In In6 4 0.1252 0.1404 0.5415 1
In In7 4 0.3622 0.1538 0.7905 1
As As8 4 0.1222 0.2420 0.7072 1
As As9 4 0.1283 0.7219 0.0230 1
As As10 4 0.3488 0.2370 0.9601 1
As As11 4 0.4066 0.7104 0.2740 1
] | 0.981 | 0.0 | 0.3114 | 0.0 |
MP | Cs2HfI6 | data_[Cs8Hf4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0045]
_cell_length_b [12.0045]
_cell_length_c [12.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2HfI6]
_chemical_formula_sum '[Cs8 Hf4 I24]'
_cell_volume [1729.9646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2385 1
] | 2.206 | 0.0 | 0.477 | 0.0 |
MP | PrF3 | data_[Pr6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.1574]
_cell_length_b [7.1574]
_cell_length_c [7.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [PrF3]
_chemical_formula_sum '[Pr6 F18]'
_cell_volume [316.7873]
_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
[
Pr Pr0 6 0.0000 0.3297 0.2500 1
F F1 12 0.0000 0.3439 0.5842 1
F F2 4 0.3333 0.6667 0.7500 1
F F3 2 0.0000 0.0000 0.0000 1
] | 5.456 | 0.164 | 0.6951 | 0.1348 |
MP | Ti3Sn7O20 | data_[Ti6Sn14O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.7501]
_cell_length_b [6.7550]
_cell_length_c [15.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3Sn7O20]
_chemical_formula_sum '[Ti6 Sn14 O40]'
_cell_volume [723.4511]
_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 4 0.0000 0.0000 0.2001 1
Ti Ti1 2 0.0000 0.5000 0.5000 1
Sn Sn2 4 0.0000 0.0000 0.4004 1
Sn Sn3 4 0.0000 0.5000 0.1023 1
Sn Sn4 4 0.0000 0.5000 0.3001 1
Sn Sn5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0000 0.1898 0.1046 1
O O7 8 0.0000 0.1900 0.2960 1
O O8 8 0.1900 0.5000 0.4042 1
O O9 8 0.2031 0.5000 0.2007 1
O O10 4 0.0000 0.2030 0.5000 1
O O11 4 0.1939 0.5000 0.0000 1
] | 1.744 | 0.039 | 0.4253 | 0.0447 |
MP | Li2VCrP2(O4F)2 | data_[Li6V3Cr3P6O24F6]
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
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 [5.2221]
_cell_length_b [7.3428]
_cell_length_c [14.9829]
_cell_angle_alpha [93.8828]
_cell_angle_beta [92.6036]
_cell_angle_gamma [108.5846]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VCrP2(O4F)2]
_chemical_formula_sum '[Li6 V3 Cr3 P6 O24 F6]'
_cell_volume [541.9398]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1016 0.1824 0.3715 1
Li Li1 2 0.2309 0.1501 0.9620 1
Li Li2 2 0.4357 0.5173 0.7052 1
V V3 2 0.1665 0.6669 0.1668 1
V V4 1 0.5000 0.5000 0.5000 1
Cr Cr5 2 0.1663 0.1665 0.1669 1
Cr Cr6 1 0.5000 0.0000 0.5000 1
P P7 2 0.0578 0.6191 0.3803 1
P P8 2 0.2770 0.7161 0.9524 1
P P9 2 0.3906 0.9510 0.7137 1
O O10 2 0.0283 0.3747 0.7196 1
O O11 2 0.0706 0.8317 0.9447 1
O O12 2 0.1191 0.8350 0.7505 1
O O13 2 0.1577 0.5129 0.9044 1
O O14 2 0.1765 0.8207 0.4291 1
O O15 2 0.2143 0.4974 0.5828 1
O O16 2 0.2595 0.4999 0.3880 1
O O17 2 0.3059 0.9560 0.6133 1
O O18 2 0.3601 0.7088 0.0526 1
O O19 2 0.4036 0.1650 0.2782 1
O O20 2 0.4515 0.1675 0.0842 1
O O21 2 0.4905 0.8462 0.2378 1
F F22 2 0.0131 0.8838 0.1428 1
F F23 2 0.3196 0.4495 0.1904 1
F F24 2 0.3475 0.2085 0.4764 1
] | 1.978 | 0.0 | 0.4527 | 0.0 |
MP | BiH24C6(I2N)3 | data_[Bi12H288C72I72N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [31.5895]
_cell_length_b [31.5895]
_cell_length_c [9.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BiH24C6(I2N)3]
_chemical_formula_sum '[Bi12 H288 C72 I72 N36]'
_cell_volume [7783.2527]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 9 0.0000 0.5000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0004 0.2325 0.6475 1
H H3 18 0.0067 0.1965 0.2932 1
H H4 18 0.0082 0.7788 0.1575 1
H H5 18 0.0094 0.1136 0.0953 1
H H6 18 0.0108 0.3863 0.0699 1
H H7 18 0.0145 0.8479 0.9639 1
H H8 18 0.0152 0.4271 0.9242 1
H H9 18 0.0177 0.8426 0.5472 1
H H10 18 0.0279 0.6371 0.0890 1
H H11 18 0.0322 0.1593 0.3522 1
H H12 18 0.0357 0.5869 0.8287 1
H H13 18 0.0385 0.8287 0.2859 1
H H14 18 0.0459 0.9121 0.6990 1
H H15 18 0.0484 0.5693 0.9901 1
H H16 18 0.0535 0.9131 0.9587 1
H H17 18 0.0689 0.8771 0.7527 1
C C18 18 0.0008 0.8380 0.6570 1
C C19 18 0.0095 0.6062 0.0137 1
C C20 18 0.0224 0.8814 0.9062 1
C C21 18 0.0255 0.7898 0.2666 1
I I22 18 0.0112 0.9233 0.3070 1
I I23 18 0.0331 0.6115 0.5259 1
I I24 18 0.0703 0.5220 0.2249 1
I I25 18 0.0829 0.5167 0.7195 1
N N26 18 0.0372 0.8791 0.7505 1
N N27 18 0.0470 0.5979 0.9380 1
] | 2.875 | 0.07 | 0.5382 | 0.0706 |
MP | Mg(SbO3)2 | data_[Mg2Sb4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7289]
_cell_length_b [4.7289]
_cell_length_c [9.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mg(SbO3)2]
_chemical_formula_sum '[Mg2 Sb4 O12]'
_cell_volume [209.8798]
_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 4 0.0000 0.0000 0.3323 1
O O2 8 0.1976 0.8024 0.1714 1
O O3 4 0.1898 0.8102 0.5000 1
] | 1.037 | 0.0 | 0.3215 | 0.0 |
MP | Ca6La4Ti5Cr5O30 | data_[Ca12La8Ti10Cr10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5268]
_cell_length_b [38.4430]
_cell_length_c [5.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca6La4Ti5Cr5O30]
_chemical_formula_sum '[Ca12 La8 Ti10 Cr10 O60]'
_cell_volume [1179.6031]
_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 0.0081 0.3994 0.0268 1
Ca Ca1 2 0.0106 0.1996 0.0267 1
Ca Ca2 2 0.4910 0.3983 0.5363 1
Ca Ca3 2 0.5120 0.0981 0.4677 1
Ca Ca4 2 0.5124 0.3012 0.4660 1
Ca Ca5 1 0.0105 0.0000 0.0285 1
Ca Ca6 1 0.4887 0.0000 0.5323 1
La La7 2 0.4938 0.1994 0.5254 1
La La8 2 0.9937 0.3002 0.9801 1
La La9 2 0.9943 0.0991 0.9805 1
La La10 1 0.5083 0.5000 0.4759 1
La La11 1 0.9941 0.5000 0.9803 1
Ti Ti12 2 0.0020 0.0482 0.5006 1
Ti Ti13 2 0.0032 0.3505 0.4999 1
Ti Ti14 2 0.0045 0.4474 0.5002 1
Ti Ti15 2 0.9996 0.2499 0.4994 1
Ti Ti16 2 0.9997 0.1489 0.4995 1
Cr Cr17 2 0.4992 0.1498 0.9998 1
Cr Cr18 2 0.4994 0.2499 0.9998 1
Cr Cr19 2 0.4999 0.3506 0.0001 1
Cr Cr20 2 0.5003 0.0490 0.9998 1
Cr Cr21 2 0.5009 0.4485 1.0000 1
O O22 2 0.0812 0.1000 0.5107 1
O O23 2 0.0818 0.3004 0.5108 1
O O24 2 0.2197 0.3588 0.7744 1
O O25 2 0.2204 0.0413 0.7741 1
O O26 2 0.2208 0.1586 0.7712 1
O O27 2 0.2212 0.2414 0.7716 1
O O28 2 0.2230 0.4416 0.7700 1
O O29 2 0.2650 0.1581 0.2723 1
O O30 2 0.2652 0.2418 0.2723 1
O O31 2 0.2676 0.0413 0.2756 1
O O32 2 0.2678 0.3586 0.2751 1
O O33 2 0.2696 0.4417 0.2762 1
O O34 2 0.4212 0.3006 0.0175 1
O O35 2 0.4220 0.0993 0.0163 1
O O36 2 0.5864 0.2001 0.9844 1
O O37 2 0.5901 0.3995 0.9787 1
O O38 2 0.7270 0.1415 0.7209 1
O O39 2 0.7272 0.2586 0.7214 1
O O40 2 0.7284 0.3413 0.7240 1
O O41 2 0.7302 0.0587 0.7249 1
O O42 2 0.7328 0.4585 0.7266 1
O O43 2 0.7715 0.2584 0.2330 1
O O44 2 0.7719 0.1418 0.2333 1
O O45 2 0.7728 0.4586 0.2317 1
O O46 2 0.7740 0.3417 0.2290 1
O O47 2 0.7741 0.0584 0.2293 1
O O48 2 0.9146 0.4000 0.4820 1
O O49 2 0.9279 0.2002 0.4864 1
O O50 1 0.0703 0.5000 0.5071 1
O O51 1 0.4245 0.5000 0.0105 1
O O52 1 0.5880 0.0000 0.9812 1
O O53 1 0.9144 0.0000 0.4833 1
] | 0.329 | 0.026 | 0.1544 | 0.0325 |
MP | Ho6H40N8O49 | data_[Ho6H40N8O49]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1969]
_cell_length_b [10.2385]
_cell_length_c [11.4310]
_cell_angle_alpha [95.4430]
_cell_angle_beta [108.9490]
_cell_angle_gamma [111.3346]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho6H40N8O49]
_chemical_formula_sum '[Ho6 H40 N8 O49]'
_cell_volume [1020.1962]
_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
[
Ho Ho0 2 0.2625 0.5231 0.3834 1
Ho Ho1 2 0.3475 0.2393 0.4781 1
Ho Ho2 2 0.4814 0.5668 0.7067 1
H H3 2 0.0116 0.7600 0.7013 1
H H4 2 0.0190 0.9396 0.5952 1
H H5 2 0.0291 0.8037 0.9915 1
H H6 2 0.0319 0.4542 0.1285 1
H H7 2 0.0359 0.9252 0.9208 1
H H8 2 0.0428 0.0140 0.3082 1
H H9 2 0.0897 0.6491 0.7074 1
H H10 2 0.1556 0.3525 0.5538 1
H H11 2 0.1635 0.5976 0.1255 1
H H12 2 0.1925 0.2587 0.2106 1
H H13 2 0.2487 0.4150 0.0799 1
H H14 2 0.2609 0.1467 0.8509 1
H H15 2 0.2609 0.9360 0.3112 1
H H16 2 0.2711 0.0078 0.8888 1
H H17 2 0.3166 0.0605 0.2398 1
H H18 2 0.3553 0.1605 0.0662 1
H H19 2 0.3567 0.4213 0.0058 1
H H20 2 0.4103 0.7902 0.5917 1
H H21 2 0.4440 0.6770 0.2450 1
H H22 2 0.4879 0.8418 0.8568 1
N N23 2 0.1093 0.7196 0.3979 1
N N24 2 0.2449 0.5044 0.8153 1
N N25 2 0.3198 0.0201 0.6290 1
N N26 2 0.3221 0.7842 0.0409 1
O O27 2 0.0019 0.3388 0.2931 1
O O28 2 0.0335 0.7911 0.4009 1
O O29 2 0.0366 0.1577 0.0633 1
O O30 2 0.0565 0.0985 0.3669 1
O O31 2 0.0897 0.6086 0.4439 1
O O32 2 0.1424 0.5043 0.1529 1
O O33 2 0.1447 0.4725 0.8600 1
O O34 2 0.2028 0.7497 0.0683 1
O O35 2 0.2094 0.7533 0.3480 1
O O36 2 0.2343 0.0812 0.9047 1
O O37 2 0.2417 0.0961 0.6224 1
O O38 2 0.2525 0.3938 0.5429 1
O O39 2 0.2555 0.5907 0.7417 1
O O40 2 0.2679 0.0328 0.3008 1
O O41 2 0.2783 0.3189 0.2931 1
O O42 2 0.3060 0.9237 0.6886 1
O O43 2 0.3344 0.8546 0.9576 1
O O44 2 0.3414 0.4029 0.0843 1
O O45 2 0.3449 0.4511 0.8413 1
O O46 2 0.4101 0.0477 0.5703 1
O O47 2 0.4258 0.7459 0.0980 1
O O48 2 0.4314 0.1816 0.1552 1
O O49 2 0.4328 0.7098 0.5656 1
O O50 2 0.4629 0.6343 0.3194 1
O O51 1 0.5000 0.5000 0.5000 1
] | 2.941 | 0.0 | 0.5435 | 0.0 |
MP | KC(NO2)3 | data_[K8C8N24O48]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [12.9258]
_cell_length_b [12.9258]
_cell_length_c [8.4615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [KC(NO2)3]
_chemical_formula_sum '[K8 C8 N24 O48]'
_cell_volume [1413.7116]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.2132 0.2257 1
C C1 8 0.0000 0.2198 0.7634 1
N N2 16 0.0965 0.1888 0.8162 1
N N3 8 0.0000 0.3224 0.6873 1
O O4 16 0.1068 0.1163 0.9158 1
O O5 16 0.1719 0.2363 0.7572 1
O O6 8 0.0000 0.3304 0.5402 1
O O7 8 0.0000 0.3970 0.7787 1
] | 1.701 | 0.514 | 0.42 | 0.3012 |
MP | Na2AgAsCl6 | data_[Na8Ag4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3181]
_cell_length_b [10.3181]
_cell_length_c [10.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2AgAsCl6]
_chemical_formula_sum '[Na8 Ag4 As4 Cl24]'
_cell_volume [1098.5080]
_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 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2423 1
] | 1.49 | 0.144 | 0.3923 | 0.1224 |
MP | V2FeO6 | data_[V8Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1680]
_cell_length_b [9.2903]
_cell_length_c [5.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2FeO6]
_chemical_formula_sum '[V8 Fe4 O24]'
_cell_volume [523.2501]
_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 8 0.2024 0.4110 0.7425 1
Fe Fe1 4 0.0000 0.0872 0.7500 1
O O2 8 0.1174 0.0776 0.1438 1
O O3 8 0.1396 0.4919 0.4469 1
O O4 8 0.1451 0.2403 0.7231 1
] | 1.69 | 0.034 | 0.4186 | 0.0402 |
MP | CsTaCl6 | data_[Cs4Ta4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6363]
_cell_length_b [6.6506]
_cell_length_c [12.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTaCl6]
_chemical_formula_sum '[Cs4 Ta4 Cl24]'
_cell_volume [1055.7106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1181 0.2500 1
Ta Ta1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0849 0.3781 0.8982 1
Cl Cl3 8 0.1571 0.0415 0.5389 1
Cl Cl4 8 0.2159 0.4108 0.1549 1
] | 2.908 | 0.0 | 0.5409 | 0.0 |
MP | Li3AlCrO5 | data_[Li12Al4Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4221]
_cell_length_b [16.0781]
_cell_length_c [4.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3AlCrO5]
_chemical_formula_sum '[Li12 Al4 Cr4 O20]'
_cell_volume [432.6913]
_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 0.1624 0.4994 0.0102 1
Li Li1 4 0.1630 0.2996 0.9988 1
Li Li2 4 0.1725 0.8989 0.0070 1
Al Al3 4 0.1719 0.7020 0.9983 1
Cr Cr4 4 0.1604 0.0973 0.0075 1
O O5 4 0.1430 0.2888 0.5942 1
O O6 4 0.1500 0.8980 0.6052 1
O O7 4 0.1821 0.6929 0.6372 1
O O8 4 0.1881 0.5067 0.6110 1
O O9 4 0.1905 0.1103 0.6343 1
] | 2.026 | 0.056 | 0.458 | 0.0594 |
MP | K3Bi(PS4)2 | data_[K12Bi4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9528]
_cell_length_b [9.2640]
_cell_length_c [24.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K3Bi(PS4)2]
_chemical_formula_sum '[K12 Bi4 P8 S32]'
_cell_volume [1570.2090]
_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 0.0029 0.0883 0.7880 1
K K1 4 0.0072 0.5196 0.3128 1
K K2 4 0.0076 0.2555 0.5777 1
Bi Bi3 4 0.0618 0.3503 0.0526 1
P P4 4 0.0054 0.1102 0.3454 1
P P5 4 0.0355 0.8543 0.5921 1
S S6 4 0.0186 0.6385 0.0686 1
S S7 4 0.0203 0.9092 0.6715 1
S S8 4 0.0300 0.8870 0.3355 1
S S9 4 0.0650 0.6301 0.5799 1
S S10 4 0.2141 0.4183 0.9469 1
S S11 4 0.2323 0.6881 0.1916 1
S S12 4 0.2326 0.0582 0.0524 1
S S13 4 0.2453 0.2074 0.3173 1
] | 2.115 | 0.0 | 0.4676 | 0.0 |
MP | BaAl3(PO7)2 | data_[Ba3Al9P6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0554]
_cell_length_b [7.0554]
_cell_length_c [18.3497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaAl3(PO7)2]
_chemical_formula_sum '[Ba3 Al9 P6 O42]'
_cell_volume [791.0467]
_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
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Al Al1 9 0.0000 0.5000 0.5000 1
P P2 6 0.0000 0.0000 0.3003 1
O O3 18 0.0942 0.5471 0.3962 1
O O4 18 0.1110 0.2219 0.1411 1
O O5 6 0.0000 0.0000 0.3835 1
] | 0.003 | 0.307 | 0.004 | 0.2122 |
MP | Y2Sb2O7 | data_[Y12Sb12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.5594]
_cell_length_b [7.5594]
_cell_length_c [18.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Y2Sb2O7]
_chemical_formula_sum '[Y12 Sb12 O42]'
_cell_volume [919.1345]
_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
[
Y Y0 6 0.1811 0.6810 0.0113 1
Y Y1 3 0.0000 0.8215 0.6667 1
Y Y2 3 0.0000 0.8346 0.1667 1
Sb Sb3 6 0.1640 0.6655 0.5007 1
Sb Sb4 3 0.0000 0.2990 0.6667 1
Sb Sb5 3 0.0000 0.3236 0.1667 1
O O6 6 0.0059 0.8077 0.5276 1
O O7 6 0.0069 0.3342 0.2891 1
O O8 6 0.0179 0.8520 0.2845 1
O O9 6 0.0568 0.4432 0.8062 1
O O10 6 0.1060 0.6565 0.3938 1
O O11 6 0.2034 0.6860 0.1399 1
O O12 6 0.2264 0.6948 0.6062 1
] | 1.917 | 0.081 | 0.4458 | 0.079 |
MP | Tl2SnTe3 | data_[Tl16Sn8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6388]
_cell_length_b [22.6467]
_cell_length_c [8.7969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2SnTe3]
_chemical_formula_sum '[Tl16 Sn8 Te24]'
_cell_volume [1721.0285]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2006 0.6683 0.5116 1
Tl Tl1 8 0.2365 0.5101 0.4662 1
Sn Sn2 8 0.1968 0.6652 0.0055 1
Te Te3 8 0.0202 0.5903 0.8207 1
Te Te4 8 0.0977 0.1030 0.6902 1
Te Te5 4 0.0222 0.7500 0.1745 1
Te Te6 4 0.1328 0.2500 0.3295 1
] | 0.585 | 0.009 | 0.2271 | 0.014 |
MP | TaV(Cu3Se4)2 | data_[Ta1V1Cu6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.9983]
_cell_length_b [7.9983]
_cell_length_c [5.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [TaV(Cu3Se4)2]
_chemical_formula_sum '[Ta1 V1 Cu6 Se8]'
_cell_volume [361.8083]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.0000 1
Cu Cu2 4 0.2521 0.2521 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
Se Se5 4 0.0000 0.2516 0.7488 1
Se Se6 4 0.2586 0.5000 0.2417 1
] | 1.024 | 0.001 | 0.3192 | 0.0024 |
MP | Nb6Cd(Br8O9)2 | data_[Nb48Cd8Br128O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [21.5279]
_cell_length_b [21.5279]
_cell_length_c [21.5279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb6Cd(Br8O9)2]
_chemical_formula_sum '[Nb48 Cd8 Br128 O144]'
_cell_volume [9977.0655]
_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
[
Nb Nb0 48 0.0000 0.0000 0.1480 1
Cd Cd1 8 0.0000 0.0000 0.5000 1
Br Br2 96 0.0022 0.1205 0.8795 1
Br Br3 32 0.0710 0.4290 0.0710 1
O O4 96 0.0668 0.1418 0.6418 1
O O5 48 0.0000 0.0000 0.2276 1
] | 0.381 | 1.076 | 0.1709 | 0.4736 |
MP | Ba15(ZrSe3)14 | data_[Ba90Zr84Se252]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.6309]
_cell_length_b [12.6309]
_cell_length_c [92.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba15(ZrSe3)14]
_chemical_formula_sum '[Ba90 Zr84 Se252]'
_cell_volume [12721.3450]
_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
[
Ba Ba0 36 0.0009 0.6408 0.7832 1
Ba Ba1 36 0.0010 0.3259 0.4827 1
Ba Ba2 18 0.0000 0.3585 0.7500 1
Zr Zr3 12 0.0000 0.0000 0.0336 1
Zr Zr4 12 0.0000 0.0000 0.0680 1
Zr Zr5 12 0.0000 0.0000 0.1033 1
Zr Zr6 12 0.0000 0.0000 0.1394 1
Zr Zr7 12 0.0000 0.0000 0.1754 1
Zr Zr8 12 0.0000 0.0000 0.2123 1
Zr Zr9 6 0.0000 0.0000 0.0000 1
Zr Zr10 6 0.0000 0.0000 0.2500 1
Se Se11 36 0.0028 0.1777 0.5170 1
Se Se12 36 0.0035 0.1694 0.3069 1
Se Se13 36 0.0086 0.1774 0.9144 1
Se Se14 36 0.0092 0.1759 0.3791 1
Se Se15 36 0.0163 0.1840 0.4489 1
Se Se16 36 0.0177 0.1787 0.8433 1
Se Se17 36 0.0766 0.1900 0.7692 1
] | 0.303 | 0.0 | 0.1458 | 0.0 |
MP | Gd2VFeO6 | data_[Gd4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
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 [5.4226]
_cell_length_b [5.7591]
_cell_length_c [9.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2VFeO6]
_chemical_formula_sum '[Gd4 V2 Fe2 O12]'
_cell_volume [237.9457]
_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
[
Gd Gd0 4 0.2749 0.0699 0.2520 1
V V1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1273 0.0343 0.7377 1
O O4 4 0.2400 0.7040 0.5579 1
O O5 4 0.3516 0.1837 0.5540 1
] | 1.607 | 0.001 | 0.408 | 0.0024 |
MP | CsPr(WO4)2 | data_[Cs4Pr4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0894]
_cell_length_b [11.0533]
_cell_length_c [7.6605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsPr(WO4)2]
_chemical_formula_sum '[Cs4 Pr4 W8 O32]'
_cell_volume [721.9708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1965 0.7500 1
Pr Pr1 4 0.0000 0.2243 0.2500 1
W W2 8 0.1889 0.4949 0.2186 1
O O3 8 0.0212 0.3941 0.4701 1
O O4 8 0.1390 0.0788 0.2003 1
O O5 8 0.1825 0.4375 0.9341 1
O O6 8 0.2268 0.1539 0.6354 1
] | 3.568 | 0.0 | 0.5898 | 0.0 |
MP | LaZrTa3O11 | data_[La4Zr4Ta12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.3658]
_cell_length_b [10.9858]
_cell_length_c [12.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LaZrTa3O11]
_chemical_formula_sum '[La4 Zr4 Ta12 O44]'
_cell_volume [880.0875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.3314 0.5000 1
La La1 2 0.0000 0.6670 0.0000 1
Zr Zr2 4 0.1802 0.1803 0.7492 1
Ta Ta3 4 0.1428 0.5013 0.7513 1
Ta Ta4 4 0.1798 0.8227 0.7494 1
Ta Ta5 2 0.0000 0.3302 0.0000 1
Ta Ta6 2 0.0000 0.6657 0.5000 1
O O7 4 0.0045 0.3357 0.2913 1
O O8 4 0.0046 0.6661 0.7912 1
O O9 4 0.0919 0.5290 0.5946 1
O O10 4 0.0938 0.4710 0.9056 1
O O11 4 0.1229 0.8785 0.2496 1
O O12 4 0.1336 0.1213 0.2509 1
O O13 4 0.1544 0.7837 0.5956 1
O O14 4 0.1618 0.2163 0.9143 1
O O15 4 0.2430 0.1893 0.5850 1
O O16 4 0.2467 0.8134 0.9044 1
O O17 4 0.2471 0.9945 0.7503 1
] | 3.337 | 0.0 | 0.5737 | 0.0 |
MP | Na3NiAsCO7 | data_[Na6Ni2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
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 [5.2539]
_cell_length_b [6.8508]
_cell_length_c [9.0782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3NiAsCO7]
_chemical_formula_sum '[Na6 Ni2 As2 C2 O14]'
_cell_volume [326.6957]
_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 0.2501 0.5051 0.2398 1
Na Na1 2 0.2353 0.2500 0.5797 1
Ni Ni2 2 0.2154 0.7500 0.8423 1
As As3 2 0.2954 0.2500 0.9178 1
C C4 2 0.2760 0.7500 0.5608 1
O O5 4 0.2178 0.0532 0.8068 1
O O6 2 0.0537 0.7500 0.6225 1
O O7 2 0.1509 0.2500 0.0849 1
O O8 2 0.2935 0.7500 0.4188 1
O O9 2 0.3783 0.7500 0.0505 1
O O10 2 0.4785 0.7500 0.6459 1
] | 3.534 | 0.0 | 0.5875 | 0.0 |
MP | Sr4Li(BN2)3 | data_[Sr8Li2B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.4931]
_cell_length_b [7.4931]
_cell_length_c [7.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sr4Li(BN2)3]
_chemical_formula_sum '[Sr8 Li2 B6 N12]'
_cell_volume [420.7141]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 2 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.5000 1
N N3 12 0.0000 0.0000 0.3198 1
] | 2.069 | 0.0 | 0.4627 | 0.0 |
MP | LuH24C4N4Cl7 | data_[Lu2H48C8N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [9.9244]
_cell_length_b [7.7266]
_cell_length_c [13.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LuH24C4N4Cl7]
_chemical_formula_sum '[Lu2 H48 C8 N8 Cl14]'
_cell_volume [1013.6261]
_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
[
Lu Lu0 1 0.0000 0.0095 0.0000 1
Lu Lu1 1 0.5000 0.9999 0.5000 1
H H2 2 0.0208 0.1210 0.6208 1
H H3 2 0.0269 0.8580 0.2827 1
H H4 2 0.0611 0.8211 0.4058 1
H H5 2 0.0992 0.1398 0.2798 1
H H6 2 0.1059 0.5084 0.0543 1
H H7 2 0.1581 0.1305 0.4086 1
H H8 2 0.1711 0.4586 0.6963 1
H H9 2 0.1811 0.4049 0.2169 1
H H10 2 0.1851 0.6360 0.2104 1
H H11 2 0.1872 0.8604 0.3266 1
H H12 2 0.2156 0.5561 0.5307 1
H H13 2 0.2493 0.4030 0.0388 1
H H14 2 0.2507 0.6163 0.0365 1
H H15 2 0.2690 0.6517 0.7000 1
H H16 2 0.3065 0.3737 0.5468 1
H H17 2 0.3212 0.1181 0.8743 1
H H18 2 0.3383 0.5140 0.2002 1
H H19 2 0.3408 0.8326 0.8098 1
H H20 2 0.3486 0.4452 0.7233 1
H H21 2 0.3838 0.5643 0.5520 1
H H22 2 0.4251 0.1169 0.7645 1
H H23 2 0.4265 0.8291 0.9181 1
H H24 2 0.4911 0.8398 0.1902 1
H H25 2 0.4967 0.1275 0.1127 1
C C26 2 0.0807 0.0864 0.3549 1
C C27 2 0.2298 0.5158 0.1832 1
C C28 2 0.2697 0.5138 0.6807 1
C C29 2 0.4178 0.0767 0.8434 1
N N30 2 0.0890 0.8954 0.3428 1
N N31 2 0.2073 0.5110 0.0714 1
N N32 2 0.2962 0.5003 0.5709 1
N N33 2 0.4241 0.8841 0.8459 1
Cl Cl34 2 0.0831 0.2557 0.8847 1
Cl Cl35 2 0.0874 0.7721 0.8718 1
Cl Cl36 2 0.2297 0.9787 0.0946 1
Cl Cl37 2 0.2721 0.9950 0.5920 1
Cl Cl38 2 0.4125 0.2399 0.3828 1
Cl Cl39 2 0.4171 0.7514 0.3753 1
Cl Cl40 1 0.0000 0.6133 0.5000 1
Cl Cl41 1 0.5000 0.5880 0.0000 1
] | 5.014 | 0.042 | 0.6738 | 0.0474 |
MP | Rb2FeH12(SO7)2 | data_[Rb4Fe2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
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 [6.3159]
_cell_length_b [12.6405]
_cell_length_c [9.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2FeH12(SO7)2]
_chemical_formula_sum '[Rb4 Fe2 H24 S4 O28]'
_cell_volume [715.8454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3461 0.6498 0.1286 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0078 0.1875 0.1437 1
H H3 4 0.0666 0.0996 0.2705 1
H H4 4 0.0875 0.6284 0.7432 1
H H5 4 0.3174 0.5943 0.7130 1
H H6 4 0.3357 0.1423 0.0311 1
H H7 4 0.3450 0.0602 0.9041 1
S S8 4 0.2691 0.1402 0.5966 1
O O9 4 0.0263 0.6136 0.3318 1
O O10 4 0.0570 0.1776 0.6231 1
O O11 4 0.1641 0.6165 0.6646 1
O O12 4 0.2255 0.0777 0.4560 1
O O13 4 0.3071 0.0668 0.0008 1
O O14 4 0.3893 0.0714 0.7238 1
O O15 4 0.4114 0.2335 0.5883 1
] | 4.048 | 0.0 | 0.6207 | 0.0 |
MP | BaNaH6Ir | data_[Ba4Na4H24Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8451]
_cell_length_b [7.8451]
_cell_length_c [7.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaH6Ir]
_chemical_formula_sum '[Ba4 Na4 H24 Ir4]'
_cell_volume [482.8310]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.2500 0.2500 0.7500 1
H H2 24 0.0000 0.0000 0.2150 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
] | 3.223 | 0.0 | 0.5653 | 0.0 |
MP | CsGeBr3 | data_[Cs1Ge1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6128]
_cell_length_b [5.6128]
_cell_length_c [5.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsGeBr3]
_chemical_formula_sum '[Cs1 Ge1 Br3]'
_cell_volume [176.8223]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
Br Br2 3 0.0000 0.5000 0.5000 1
] | 0.761 | 0.017 | 0.2677 | 0.0232 |
MP | B5H9 | data_[B10H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.3003]
_cell_length_b [7.3003]
_cell_length_c [5.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [B5H9]
_chemical_formula_sum '[B10 H18]'
_cell_volume [284.2258]
_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
[
B B0 8 0.0000 0.1731 0.0178 1
B B1 2 0.0000 0.0000 0.2299 1
H H2 8 0.0000 0.3345 0.0454 1
H H3 8 0.1335 0.1335 0.8505 1
H H4 2 0.0000 0.0000 0.4526 1
] | 5.709 | 0.028 | 0.7065 | 0.0345 |
MP | LiNbZnO4 | data_[Li4Nb4Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.1719]
_cell_length_b [6.1719]
_cell_length_c [8.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [LiNbZnO4]
_chemical_formula_sum '[Li4 Nb4 Zn4 O16]'
_cell_volume [323.9786]
_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 0.2190 0.5000 1
Nb Nb1 4 0.2131 0.5000 0.2500 1
Zn Zn2 4 0.2592 0.2592 0.8750 1
O O3 8 0.0166 0.2633 0.2468 1
O O4 8 0.2659 0.4826 0.4835 1
] | 2.778 | 0.003 | 0.5301 | 0.0058 |
MP | Li4Ti4Mn4VO18 | data_[Li8Ti8Mn8V2O36]
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
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1396]
_cell_length_b [26.5360]
_cell_length_c [2.9112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4Mn4VO18]
_chemical_formula_sum '[Li8 Ti8 Mn8 V2 O36]'
_cell_volume [706.0383]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1911 0.9859 0.0000 1
Li Li1 4 0.2015 0.1788 0.0000 1
Ti Ti2 4 0.0100 0.8980 0.0000 1
Ti Ti3 4 0.1518 0.8080 0.5000 1
Mn Mn4 4 0.0042 0.3089 0.0000 1
Mn Mn5 4 0.1558 0.5864 0.5000 1
V V6 2 0.0000 0.5000 0.0000 1
O O7 4 0.0194 0.5739 0.0000 1
O O8 4 0.0437 0.1548 0.5000 1
O O9 4 0.0624 0.9419 0.5000 1
O O10 4 0.1040 0.7641 0.0000 1
O O11 4 0.1254 0.6683 0.5000 1
O O12 4 0.1382 0.2936 0.5000 1
O O13 4 0.1468 0.4979 0.5000 1
O O14 4 0.1869 0.8588 0.0000 1
O O15 4 0.2007 0.0857 0.0000 1
] | 0.849 | 0.089 | 0.286 | 0.0849 |
MP | KFeF4 | data_[K8Fe8F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4599]
_cell_length_b [7.7291]
_cell_length_c [7.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeF4]
_chemical_formula_sum '[K8 Fe8 F32]'
_cell_volume [764.0889]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0169 0.7500 0.8762 1
K K1 4 0.0253 0.7500 0.3757 1
Fe Fe2 8 0.2490 0.0005 0.6256 1
F F3 8 0.0990 0.5483 0.6313 1
F F4 8 0.1013 0.5493 0.1195 1
F F5 8 0.2482 0.5354 0.3756 1
F F6 4 0.2112 0.2500 0.5983 1
F F7 4 0.2142 0.2500 0.1556 1
] | 2.709 | 0.0 | 0.5242 | 0.0 |
MP | Li5VCr3O8 | data_[Li15V3Cr9O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0135]
_cell_length_b [6.0135]
_cell_length_c [15.1951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5VCr3O8]
_chemical_formula_sum '[Li15 V3 Cr9 O24]'
_cell_volume [475.8764]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 6 0.0000 0.0000 0.0654 1
V V2 3 -0.0000 -0.0000 0.5000 1
Cr Cr3 9 0.0000 0.5000 0.0000 1
O O4 18 0.0177 0.5089 0.2564 1
O O5 6 0.0000 0.0000 0.2585 1
] | 0.683 | 0.096 | 0.2504 | 0.09 |
MP | Fe3C9SeSO9 | data_[Fe6C18Se2S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3722]
_cell_length_b [9.6718]
_cell_length_c [14.5726]
_cell_angle_alpha [84.7460]
_cell_angle_beta [82.5602]
_cell_angle_gamma [68.5244]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3C9SeSO9]
_chemical_formula_sum '[Fe6 C18 Se2 S2 O18]'
_cell_volume [957.6721]
_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
[
Fe Fe0 2 0.0759 0.2028 0.6559 1
Fe Fe1 2 0.1570 0.2633 0.8490 1
Fe Fe2 2 0.2293 0.9095 0.7625 1
C C3 2 0.0385 0.8234 0.7360 1
C C4 2 0.0668 0.5787 0.1258 1
C C5 2 0.1338 0.3865 0.6151 1
C C6 2 0.1872 0.0780 0.5467 1
C C7 2 0.2054 0.7086 0.3939 1
C C8 2 0.2180 0.1856 0.9704 1
C C9 2 0.2978 0.7979 0.8891 1
C C10 2 0.3079 0.3777 0.8290 1
Se Se11 2 0.4139 0.0764 0.7527 1
C C12 2 0.4330 0.7754 0.6825 1
S S13 2 0.0274 0.8690 0.1955 1
O O14 2 0.0727 0.2278 0.2782 1
O O15 2 0.1676 0.4920 0.5899 1
O O16 2 0.2110 0.4773 0.1120 1
O O17 2 0.2608 0.0140 0.4805 1
O O18 2 0.2642 0.1256 0.0408 1
O O19 2 0.3355 0.7590 0.9631 1
O O20 2 0.3664 0.6742 0.4070 1
O O21 2 0.4046 0.4506 0.8130 1
O O22 2 0.4431 0.3032 0.3658 1
] | 0.961 | 0.681 | 0.3077 | 0.3605 |
MP | Co3Bi(CO)9 | data_[Co6Bi2C18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.2850]
_cell_length_b [11.2850]
_cell_length_c [7.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Co3Bi(CO)9]
_chemical_formula_sum '[Co6 Bi2 C18 O18]'
_cell_volume [840.9699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 6 0.2576 0.5151 0.3144 1
Bi Bi1 2 0.3333 0.6667 0.0282 1
C C2 6 0.1113 0.5556 0.3287 1
C C3 6 0.1873 0.3746 0.1730 1
C C4 6 0.2186 0.4371 0.5222 1
O O5 6 0.0089 0.5045 0.8435 1
O O6 6 0.1369 0.2738 0.0924 1
O O7 6 0.1917 0.8083 0.6576 1
] | 2.225 | 0.406 | 0.479 | 0.2573 |
MP | Eu2B5BrO9 | data_[Eu8B20Br4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.4970]
_cell_length_b [11.6254]
_cell_length_c [6.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Eu2B5BrO9]
_chemical_formula_sum '[Eu8 B20 Br4 O36]'
_cell_volume [874.7910]
_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
[
Eu Eu0 4 0.0493 0.2550 0.0029 1
Eu Eu1 4 0.2379 0.0331 0.3464 1
B B2 4 0.0030 0.7493 0.4735 1
B B3 4 0.1751 0.7752 0.6994 1
B B4 4 0.2016 0.6868 0.3480 1
B B5 4 0.2197 0.2945 0.5316 1
B B6 4 0.2364 0.4640 0.3101 1
Br Br7 2 0.0000 0.0000 0.1316 1
Br Br8 2 0.0000 0.5000 0.8695 1
O O9 4 0.0476 0.7838 0.6579 1
O O10 4 0.0738 0.7082 0.3201 1
O O11 4 0.1139 0.2388 0.4301 1
O O12 4 0.1823 0.7454 0.9164 1
O O13 4 0.2128 0.4231 0.5019 1
O O14 4 0.2270 0.2772 0.7505 1
O O15 4 0.2300 0.6860 0.5691 1
O O16 4 0.2313 0.5763 0.2492 1
O O17 4 0.2316 0.8884 0.6542 1
] | 0.799 | 0.0 | 0.2758 | 0.0 |
MP | SrZrSe3 | data_[Sr4Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0631]
_cell_length_b [3.9930]
_cell_length_c [14.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZrSe3]
_chemical_formula_sum '[Sr4 Zr4 Se12]'
_cell_volume [530.3760]
_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 0.0596 0.7500 0.1785 1
Zr Zr1 4 0.1697 0.2500 0.4426 1
Se Se2 4 0.0194 0.2500 0.6078 1
Se Se3 4 0.1608 0.2500 0.0133 1
Se Se4 4 0.2103 0.7500 0.7810 1
] | 0.167 | 0.027 | 0.0947 | 0.0335 |
MP | Sr2CuBrO2 | data_[Sr6Cu3Br3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0751]
_cell_length_b [4.0751]
_cell_length_c [28.6481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2CuBrO2]
_chemical_formula_sum '[Sr6 Cu3 Br3 O6]'
_cell_volume [412.0013]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2530 1
Cu Cu1 3 -0.0000 -0.0000 0.5000 1
Br Br2 3 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.4364 1
] | 2.344 | 0.0 | 0.4908 | 0.0 |
MP | Na2MgFe2(PO4)3 | data_[Na8Mg4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9149]
_cell_length_b [12.6194]
_cell_length_c [6.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2MgFe2(PO4)3]
_chemical_formula_sum '[Na8 Mg4 Fe8 P12 O48]'
_cell_volume [902.5430]
_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 0.0165 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
Mg Mg2 4 0.0000 0.2666 0.7500 1
Fe Fe3 8 0.2191 0.1618 0.6261 1
P P4 8 0.2357 0.1097 0.1199 1
P P5 4 0.0000 0.2888 0.2500 1
O O6 8 0.0400 0.2180 0.4637 1
O O7 8 0.1023 0.3646 0.2536 1
O O8 8 0.1266 0.3954 0.8293 1
O O9 8 0.1597 0.1645 0.8901 1
O O10 8 0.1749 0.0005 0.6103 1
O O11 8 0.2206 0.1761 0.3086 1
] | 0.323 | 0.013 | 0.1524 | 0.0188 |
MP | Cd2GeO4 | data_[Cd8Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4069]
_cell_length_b [6.6939]
_cell_length_c [5.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cd2GeO4]
_chemical_formula_sum '[Cd8 Ge4 O16]'
_cell_volume [403.7807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2196 0.7500 0.4898 1
Ge Ge2 4 0.0980 0.2500 0.4331 1
O O3 8 0.1645 0.0394 0.2799 1
O O4 4 0.0467 0.7500 0.7103 1
O O5 4 0.0971 0.2500 0.7666 1
] | 1.092 | 0.0 | 0.3311 | 0.0 |
MP | CaSi2SnO6 | data_[Ca4Si8Sn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7088]
_cell_length_b [9.7404]
_cell_length_c [5.4251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSi2SnO6]
_chemical_formula_sum '[Ca4 Si8 Sn4 O24]'
_cell_volume [548.6889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3214 0.2500 1
Si Si1 8 0.2144 0.4022 0.7620 1
Sn Sn2 4 0.0000 0.1126 0.7500 1
O O3 8 0.1084 0.2835 0.6573 1
O O4 8 0.1396 0.1522 0.1652 1
O O5 8 0.1757 0.4863 0.0081 1
] | 2.877 | 0.111 | 0.5383 | 0.1005 |
MP | ZnAu2(CN)4 | data_[Zn6Au12C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [8.7761]
_cell_length_b [8.7761]
_cell_length_c [20.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [ZnAu2(CN)4]
_chemical_formula_sum '[Zn6 Au12 C24 N24]'
_cell_volume [1351.7405]
_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
[
Zn Zn0 6 0.0000 0.5000 0.7079 1
Au Au1 12 0.0024 0.3180 0.4597 1
C C2 12 0.1847 0.3999 0.1382 1
C C3 12 0.1850 0.3986 0.3892 1
N N4 12 0.1446 0.4402 0.6504 1
N N5 12 0.1472 0.4428 0.9014 1
] | 2.788 | 0.199 | 0.5309 | 0.1555 |
MP | Dy(NO5)3 | data_[Dy2N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [6.9773]
_cell_length_b [8.8716]
_cell_length_c [11.3044]
_cell_angle_alpha [112.0581]
_cell_angle_beta [90.8226]
_cell_angle_gamma [110.0242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy(NO5)3]
_chemical_formula_sum '[Dy2 N6 O30]'
_cell_volume [601.0480]
_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 0.4828 0.3573 0.7224 1
N N1 2 0.2217 0.1679 0.4847 1
N N2 2 0.2556 0.1492 0.8421 1
N N3 2 0.4207 0.2818 0.1997 1
O O4 2 0.0195 0.3658 0.1420 1
O O5 2 0.0919 0.0771 0.3882 1
O O6 2 0.1079 0.7241 0.9661 1
O O7 2 0.1427 0.0552 0.8876 1
O O8 2 0.1670 0.7436 0.5709 1
O O9 2 0.1743 0.6395 0.0152 1
O O10 2 0.1906 0.6361 0.4677 1
O O11 2 0.2074 0.3058 0.5772 1
O O12 2 0.2157 0.6854 0.3686 1
O O13 2 0.2501 0.3019 0.8579 1
O O14 2 0.3835 0.1372 0.5067 1
O O15 2 0.3905 0.3759 0.3120 1
O O16 2 0.3917 0.1089 0.7731 1
O O17 2 0.3980 0.1291 0.1647 1
O O18 2 0.4829 0.3694 0.1268 1
] | 0.363 | 0.519 | 0.1653 | 0.3031 |
MP | K4WO5 | data_[K24W6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3910]
_cell_length_b [10.3934]
_cell_length_c [17.2294]
_cell_angle_alpha [94.2111]
_cell_angle_beta [92.5812]
_cell_angle_gamma [96.2750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4WO5]
_chemical_formula_sum '[K24 W6 O30]'
_cell_volume [1132.9088]
_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
[
K K0 2 0.0422 0.7036 0.0063 1
K K1 2 0.0504 0.8390 0.2111 1
K K2 2 0.0513 0.5006 0.8199 1
K K3 2 0.0685 0.0874 0.4051 1
K K4 2 0.2192 0.8854 0.8454 1
K K5 2 0.2347 0.5957 0.6488 1
K K6 2 0.2557 0.0470 0.0698 1
K K7 2 0.2679 0.4599 0.4420 1
K K8 2 0.4245 0.8054 0.4943 1
K K9 2 0.4269 0.6481 0.2812 1
K K10 2 0.4405 0.4204 0.0848 1
K K11 2 0.4891 0.9883 0.3203 1
W W12 2 0.1003 0.2569 0.5970 1
W W13 2 0.2818 0.2661 0.2511 1
W W14 2 0.4368 0.2260 0.9074 1
O O15 2 0.0422 0.6809 0.4887 1
O O16 2 0.1279 0.3397 0.6985 1
O O17 2 0.1409 0.2820 0.1494 1
O O18 2 0.1451 0.0946 0.2475 1
O O19 2 0.1573 0.4070 0.2947 1
O O20 2 0.1587 0.8415 0.3755 1
O O21 2 0.1762 0.1178 0.9267 1
O O22 2 0.2283 0.1044 0.5739 1
O O23 2 0.2874 0.3735 0.9186 1
O O24 2 0.3166 0.6622 0.1205 1
O O25 2 0.3586 0.3660 0.5758 1
O O26 2 0.4118 0.2384 0.3532 1
O O27 2 0.4275 0.8173 0.0013 1
O O28 2 0.4507 0.6922 0.7875 1
O O29 2 0.4606 0.1183 0.8159 1
] | 3.38 | 0.0 | 0.5768 | 0.0 |
MP | Ag2HgO2 | data_[Ag8Hg4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.3890]
_cell_length_b [6.3890]
_cell_length_c [8.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Ag2HgO2]
_chemical_formula_sum '[Ag8 Hg4 O8]'
_cell_volume [346.0193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0014 0.2448 0.1223 1
Hg Hg1 4 0.2178 0.2178 0.5000 1
O O2 8 0.1269 0.2522 0.7354 1
] | 0.41 | 0.0 | 0.1796 | 0.0 |
MP | DyTaO4 | data_[Dy4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0687]
_cell_length_b [11.0667]
_cell_length_c [5.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyTaO4]
_chemical_formula_sum '[Dy4 Ta4 O16]'
_cell_volume [301.9331]
_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 0.0000 0.3696 0.2500 1
Ta Ta1 4 0.0000 0.1037 0.7500 1
O O2 8 0.1589 0.2100 0.6608 1
O O3 8 0.2455 0.9682 0.7083 1
] | 4.128 | 0.005 | 0.6255 | 0.0088 |
MP | VAs2Pb2O9 | data_[V4As8Pb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0944]
_cell_length_b [16.7047]
_cell_length_c [7.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAs2Pb2O9]
_chemical_formula_sum '[V4 As8 Pb8 O36]'
_cell_volume [784.4702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2500 0.7448 0.7767 1
As As1 4 0.2499 0.1632 0.4944 1
As As2 4 0.2532 0.5799 0.5024 1
Pb Pb3 4 0.2474 0.1203 0.9878 1
Pb Pb4 4 0.2555 0.5363 0.0142 1
O O5 4 0.0649 0.2305 0.3369 1
O O6 4 0.0696 0.5178 0.3327 1
O O7 4 0.1373 0.1014 0.6083 1
O O8 4 0.1490 0.6388 0.6323 1
O O9 4 0.2553 0.7157 0.0013 1
O O10 4 0.3424 0.6414 0.3636 1
O O11 4 0.3510 0.0992 0.3749 1
O O12 4 0.4467 0.2231 0.6659 1
O O13 4 0.4516 0.5232 0.6716 1
] | 1.684 | 0.02 | 0.4179 | 0.0264 |
MP | RbSm(CO3)2 | data_[Rb4Sm4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8960]
_cell_length_b [9.6827]
_cell_length_c [7.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSm(CO3)2]
_chemical_formula_sum '[Rb4 Sm4 C8 O24]'
_cell_volume [587.2799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1142 0.7500 1
Sm Sm1 4 0.0000 0.4041 0.2500 1
C C2 8 0.2275 0.3763 0.7480 1
O O3 8 0.0857 0.3830 0.6030 1
O O4 8 0.1750 0.2236 0.2375 1
O O5 8 0.2404 0.0249 0.1237 1
] | 4.198 | 0.0 | 0.6297 | 0.0 |
MP | IF3 | data_[I4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1244]
_cell_length_b [6.7551]
_cell_length_c [4.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IF3]
_chemical_formula_sum '[I4 F12]'
_cell_volume [291.4530]
_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
[
I I0 4 0.1876 0.7500 0.5232 1
F F1 8 0.1688 0.0440 0.5860 1
F F2 4 0.0658 0.7500 0.8515 1
] | 2.113 | 0.091 | 0.4674 | 0.0864 |
MP | KLi4CrO5 | data_[K2Li8Cr2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6083]
_cell_length_b [5.8741]
_cell_length_c [8.3067]
_cell_angle_alpha [91.4291]
_cell_angle_beta [98.2889]
_cell_angle_gamma [118.3463]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KLi4CrO5]
_chemical_formula_sum '[K2 Li8 Cr2 O10]'
_cell_volume [236.9510]
_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 0.3904 0.2457 0.5872 1
Li Li1 2 0.0988 0.3827 0.0869 1
Li Li2 2 0.1221 0.6757 0.6248 1
Li Li3 2 0.3329 0.0039 0.8753 1
Li Li4 2 0.4400 0.6424 0.9151 1
Cr Cr5 2 0.1323 0.9024 0.2203 1
O O6 2 0.0477 0.1617 0.2702 1
O O7 2 0.0885 0.7173 0.3809 1
O O8 2 0.2236 0.2704 0.9124 1
O O9 2 0.2507 0.7667 0.0602 1
O O10 2 0.4964 0.8413 0.7280 1
] | 1.06 | 0.078 | 0.3256 | 0.0768 |
MP | NaO3 | data_[Na2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6402]
_cell_length_b [5.3713]
_cell_length_c [5.6947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaO3]
_chemical_formula_sum '[Na2 O6]'
_cell_volume [111.3446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.4826 1
O O1 4 0.0000 0.2118 0.0915 1
O O2 2 0.0000 0.0000 0.9589 1
] | 0.606 | 0.084 | 0.2322 | 0.0813 |
MP | TlFeO2 | data_[Tl6Fe6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0843]
_cell_length_b [6.0843]
_cell_length_c [14.9961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlFeO2]
_chemical_formula_sum '[Tl6 Fe6 O12]'
_cell_volume [480.7634]
_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
[
Tl Tl0 6 0.0000 0.0000 0.1218 1
Fe Fe1 6 0.0000 0.0000 0.3754 1
O O2 9 0.0000 0.5000 0.0000 1
O O3 3 -0.0000 -0.0000 0.5000 1
] | 1.042 | 0.205 | 0.3224 | 0.1589 |
MP | Fe4AgP(XeF3)2 | data_[Fe16Ag4P4Xe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [10.1912]
_cell_length_b [10.1912]
_cell_length_c [15.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [Fe4AgP(XeF3)2]
_chemical_formula_sum '[Fe16 Ag4 P4 Xe8 F24]'
_cell_volume [1642.1547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 16 0.0379 0.2268 0.5355 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
P P2 4 0.0000 0.0000 0.0000 1
Xe Xe3 8 0.2320 0.2320 0.7500 1
F F4 16 0.0792 0.3320 0.0937 1
F F5 8 0.0000 0.0000 0.1170 1
] | 0.064 | 0.924 | 0.0457 | 0.4337 |
MP | LiFeO3 | data_[Li24Fe24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.1436]
_cell_length_b [8.5584]
_cell_length_c [9.8954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiFeO3]
_chemical_formula_sum '[Li24 Fe24 O72]'
_cell_volume [1267.4516]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1649 0.1596 0.4946 1
Li Li1 2 0.0635 0.5000 0.5605 1
Li Li2 2 0.1126 0.5000 0.9307 1
Li Li3 2 0.1313 0.0000 0.0423 1
Li Li4 2 0.2722 0.5000 0.4326 1
Li Li5 2 0.2780 0.0000 0.9265 1
Li Li6 2 0.2988 0.5000 0.0398 1
Li Li7 2 0.3515 0.0000 0.4791 1
Li Li8 2 0.4460 0.5000 0.9292 1
Li Li9 2 0.4637 0.0000 0.0410 1
Li Li10 2 0.4865 0.5000 0.5140 1
Fe Fe11 4 0.0831 0.3317 0.2498 1
Fe Fe12 4 0.0873 0.1689 0.7498 1
Fe Fe13 4 0.2505 0.1691 0.2482 1
Fe Fe14 4 0.2544 0.3322 0.7475 1
Fe Fe15 4 0.4182 0.3297 0.2517 1
Fe Fe16 4 0.4197 0.1701 0.7468 1
O O17 4 0.0341 0.1845 0.3595 1
O O18 4 0.0354 0.3164 0.8546 1
O O19 4 0.1362 0.1898 0.1437 1
O O20 4 0.1380 0.3130 0.6396 1
O O21 4 0.1994 0.3140 0.3588 1
O O22 4 0.2024 0.1846 0.8545 1
O O23 4 0.3034 0.3115 0.1444 1
O O24 4 0.3040 0.1858 0.6404 1
O O25 4 0.3647 0.1843 0.3556 1
O O26 4 0.3688 0.3161 0.8547 1
O O27 4 0.4697 0.1895 0.1439 1
O O28 4 0.4729 0.3149 0.6437 1
O O29 2 0.0561 0.5000 0.3590 1
O O30 2 0.0599 0.0000 0.8610 1
O O31 2 0.1048 0.5000 0.1325 1
O O32 2 0.1115 0.0000 0.6309 1
O O33 2 0.2250 0.5000 0.8593 1
O O34 2 0.2252 0.0000 0.3668 1
O O35 2 0.2704 0.0000 0.1311 1
O O36 2 0.2806 0.5000 0.6379 1
O O37 2 0.3883 0.5000 0.3605 1
O O38 2 0.3921 0.0000 0.8583 1
O O39 2 0.4384 0.5000 0.1341 1
O O40 2 0.4483 0.0000 0.6370 1
] | 0.307 | 0.131 | 0.1471 | 0.114 |
MP | PrTl(WO4)2 | data_[Pr4Tl4W8O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0533]
_cell_length_b [10.9569]
_cell_length_c [7.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrTl(WO4)2]
_chemical_formula_sum '[Pr4 Tl4 W8 O32]'
_cell_volume [704.6896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.2245 0.2500 1
Tl Tl1 4 0.0000 0.2041 0.7500 1
W W2 8 0.1918 0.4953 0.2218 1
O O3 8 0.0226 0.3940 0.4733 1
O O4 8 0.1345 0.0797 0.1891 1
O O5 8 0.1855 0.4348 0.9412 1
O O6 8 0.2285 0.1556 0.6339 1
] | 3.331 | 0.0 | 0.5732 | 0.0 |
MP | K2PAu | data_[K8P4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8994]
_cell_length_b [7.4132]
_cell_length_c [6.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2PAu]
_chemical_formula_sum '[K8 P4 Au4]'
_cell_volume [466.4709]
_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 0.1736 0.1453 0.7500 1
P P1 4 0.0000 0.2530 0.2500 1
Au Au2 4 0.0000 0.5000 0.0000 1
] | 0.952 | 0.0 | 0.306 | 0.0 |
MP | Na7Fe3O8 | data_[Na14Fe6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0049]
_cell_length_b [8.4450]
_cell_length_c [11.5087]
_cell_angle_alpha [68.5492]
_cell_angle_beta [87.3542]
_cell_angle_gamma [70.5009]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7Fe3O8]
_chemical_formula_sum '[Na14 Fe6 O16]'
_cell_volume [510.1229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1264 0.1179 0.6639 1
Na Na1 2 0.2710 0.5028 0.9499 1
Na Na2 2 0.2790 0.4593 0.4722 1
Na Na3 2 0.3041 0.9135 0.9523 1
Na Na4 2 0.3755 0.9264 0.4338 1
Na Na5 2 0.4583 0.2825 0.7803 1
Na Na6 2 0.5000 0.7201 0.7190 1
Fe Fe7 2 0.0437 0.6739 0.6376 1
Fe Fe8 2 0.0585 0.6915 0.1532 1
Fe Fe9 2 0.1844 0.1121 0.1486 1
O O10 2 0.0529 0.4183 0.6890 1
O O11 2 0.0616 0.7548 0.7757 1
O O12 2 0.0973 0.9076 0.1579 1
O O13 2 0.2062 0.2344 0.9701 1
O O14 2 0.2398 0.1924 0.4636 1
O O15 2 0.3202 0.6635 0.5555 1
O O16 2 0.3536 0.5704 0.1163 1
O O17 2 0.4886 0.0235 0.2273 1
] | 2.017 | 0.022 | 0.457 | 0.0285 |
MP | Cs3Bi2Br9 | data_[Cs12Bi8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1656]
_cell_length_b [8.2060]
_cell_length_c [20.2536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3Bi2Br9]
_chemical_formula_sum '[Cs12 Bi8 Br36]'
_cell_volume [2354.0963]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1654 0.4917 0.3323 1
Cs Cs1 4 0.0000 0.0000 0.0000 1
Bi Bi2 8 0.1685 0.4947 0.0928 1
Br Br3 8 0.0852 0.2490 0.1642 1
Br Br4 8 0.0862 0.2630 0.6665 1
Br Br5 8 0.1695 0.0198 0.8302 1
Br Br6 4 0.0000 0.5000 0.0000 1
Br Br7 4 0.2500 0.2500 0.0000 1
Br Br8 4 0.2500 0.2500 0.5000 1
] | 2.781 | 0.001 | 0.5303 | 0.0024 |
MP | Na2Ca2Al6Si9(H8O19)2 | data_[Na16Ca16Al48Si72H128O304]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.6585]
_cell_length_b [57.3168]
_cell_length_c [6.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Ca2Al6Si9(H8O19)2]
_chemical_formula_sum '[Na16 Ca16 Al48 Si72 H128 O304]'
_cell_volume [7062.8246]
_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 16 0.0334 0.2610 0.8700 1
Ca Ca1 16 0.0226 0.4228 0.3713 1
Al Al2 16 0.0366 0.1977 0.1088 1
Al Al3 16 0.0374 0.0302 0.6392 1
Al Al4 16 0.0490 0.3621 0.6091 1
Si Si5 16 0.0047 0.1681 0.7240 1
Si Si6 16 0.0871 0.1529 0.3483 1
Si Si7 16 0.0945 0.4855 0.3791 1
Si Si8 16 0.0975 0.3197 0.8518 1
Si Si9 8 0.0000 0.0000 0.2514 1
H H10 16 0.0208 0.3930 0.9897 1
H H11 16 0.0284 0.0497 0.2440 1
H H12 16 0.0456 0.2161 0.6978 1
H H13 16 0.0538 0.1228 0.8739 1
H H14 16 0.0659 0.0744 0.2499 1
H H15 16 0.0947 0.4062 0.9807 1
H H16 16 0.0978 0.2313 0.5585 1
H H17 16 0.1171 0.1040 0.9023 1
O O18 16 0.0115 0.3535 0.3749 1
O O19 16 0.0184 0.0230 0.3862 1
O O20 16 0.0202 0.1364 0.2897 1
O O21 16 0.0219 0.1922 0.8479 1
O O22 16 0.0334 0.0646 0.1696 1
O O23 16 0.0399 0.4653 0.2923 1
O O24 16 0.0426 0.3005 0.7539 1
O O25 16 0.0512 0.2314 0.6267 1
O O26 16 0.0537 0.4025 0.0706 1
O O27 16 0.0633 0.3288 0.0697 1
O O28 16 0.0653 0.1062 0.8976 1
O O29 16 0.0700 0.4929 0.6115 1
O O30 16 0.0736 0.2258 0.1372 1
O O31 16 0.0751 0.0581 0.6569 1
O O32 16 0.0770 0.1616 0.5881 1
O O33 16 0.0851 0.3903 0.5798 1
O O34 16 0.0936 0.0085 0.7357 1
O O35 16 0.0964 0.1763 0.2041 1
O O36 16 0.1108 0.3411 0.6942 1
] | 4.809 | 0.004 | 0.6634 | 0.0073 |
MP | K2PrN5O17 | data_[K16Pr8N40O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.4570]
_cell_length_b [21.5767]
_cell_length_c [12.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K2PrN5O17]
_chemical_formula_sum '[K16 Pr8 N40 O136]'
_cell_volume [3062.4605]
_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 0.0575 0.3972 0.0173 1
Pr Pr1 8 0.0000 0.0000 0.0059 1
N N2 16 0.0060 0.2593 0.6890 1
N N3 16 0.0566 0.4250 0.7091 1
N N4 8 0.0000 0.0000 0.7457 1
O O5 16 0.0164 0.1187 0.9743 1
O O6 16 0.0313 0.2907 0.2360 1
O O7 16 0.0410 0.0459 0.7982 1
O O8 16 0.0478 0.0622 0.1796 1
O O9 16 0.0709 0.2022 0.1576 1
O O10 16 0.0772 0.3985 0.7960 1
O O11 16 0.1109 0.1906 0.3953 1
O O12 16 0.1117 0.2685 0.6763 1
O O13 8 0.0000 0.0000 0.6448 1
] | 0.321 | 0.171 | 0.1518 | 0.139 |
MP | Mg10Si3(H2O9)2 | data_[Mg20Si6H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1637]
_cell_length_b [14.1342]
_cell_length_c [8.8284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg10Si3(H2O9)2]
_chemical_formula_sum '[Mg20 Si6 H8 O36]'
_cell_volume [644.3418]
_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 8 0.1548 0.8216 0.3239 1
Mg Mg1 4 0.0000 0.0000 0.1561 1
Mg Mg2 4 0.0000 0.5000 0.1807 1
Mg Mg3 4 0.1634 0.6734 0.0000 1
Si Si4 4 0.0178 0.3760 0.5000 1
Si Si5 2 0.0000 0.0000 0.5000 1
H H6 8 0.0810 0.1897 0.1000 1
O O7 8 0.0229 0.2502 0.1608 1
O O8 8 0.1449 0.0734 0.3555 1
O O9 8 0.1705 0.4147 0.3465 1
O O10 4 0.0132 0.2582 0.5000 1
O O11 4 0.1964 0.4209 0.0000 1
O O12 4 0.2091 0.0881 0.0000 1
] | 5.282 | 0.033 | 0.6869 | 0.0392 |
MP | ReCl4O | data_[Re8Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5617]
_cell_length_b [6.1527]
_cell_length_c [19.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReCl4O]
_chemical_formula_sum '[Re8 Cl32 O8]'
_cell_volume [1477.3383]
_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
[
Re Re0 4 0.0978 0.0090 0.1681 1
Re Re1 4 0.4021 0.1103 0.5804 1
Cl Cl2 4 0.0343 0.2296 0.5763 1
Cl Cl3 4 0.0769 0.1274 0.8882 1
Cl Cl4 4 0.1067 0.6320 0.7780 1
Cl Cl5 4 0.2147 0.2291 0.7429 1
Cl Cl6 4 0.2887 0.6545 0.0049 1
Cl Cl7 4 0.4013 0.2467 0.4721 1
Cl Cl8 4 0.4245 0.7489 0.3590 1
Cl Cl9 4 0.4607 0.6458 0.1738 1
O O10 4 0.1748 0.6593 0.6436 1
O O11 4 0.3207 0.2200 0.1003 1
] | 0.661 | 0.0 | 0.2453 | 0.0 |
MP | Li2ZnGeS4 | data_[Li4Zn2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.5256]
_cell_length_b [6.8690]
_cell_length_c [6.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2ZnGeS4]
_chemical_formula_sum '[Li4 Zn2 Ge2 S8]'
_cell_volume [328.2532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.8276 0.5096 1
Zn Zn1 2 0.0000 0.3519 0.5057 1
Ge Ge2 2 0.0000 0.6631 0.0038 1
S S3 4 0.2425 0.8269 0.8937 1
S S4 2 0.0000 0.3591 0.8785 1
S S5 2 0.0000 0.6644 0.3578 1
] | 2.185 | 0.0 | 0.4749 | 0.0 |
MP | CoSb(PO4)2 | data_[Co4Sb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
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 [10.0859]
_cell_length_b [6.1262]
_cell_length_c [10.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoSb(PO4)2]
_chemical_formula_sum '[Co4 Sb4 P8 O32]'
_cell_volume [625.3374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0278 0.2500 0.7325 1
Co Co1 2 0.4559 0.7500 0.2854 1
Sb Sb2 2 0.2235 0.2500 0.2089 1
Sb Sb3 2 0.2734 0.7500 0.7701 1
P P4 2 0.0529 0.7500 0.5894 1
P P5 2 0.1883 0.7500 0.0883 1
P P6 2 0.3074 0.2500 0.8967 1
P P7 2 0.4511 0.2500 0.4031 1
O O8 4 0.1103 0.5535 0.1461 1
O O9 4 0.1335 0.5565 0.6675 1
O O10 4 0.3690 0.0434 0.8210 1
O O11 4 0.3818 0.0526 0.3307 1
O O12 2 0.0758 0.7500 0.4434 1
O O13 2 0.0930 0.2500 0.3787 1
O O14 2 0.1579 0.2500 0.8839 1
O O15 2 0.1647 0.7500 0.9312 1
O O16 2 0.3358 0.7500 0.1207 1
O O17 2 0.3637 0.2500 0.0389 1
O O18 2 0.3937 0.7500 0.6197 1
O O19 2 0.4346 0.2500 0.5491 1
] | 0.478 | 0.075 | 0.199 | 0.0745 |
MP | Nb3ClO7 | data_[Nb12Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8617]
_cell_length_b [11.0792]
_cell_length_c [3.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nb3ClO7]
_chemical_formula_sum '[Nb12 Cl4 O28]'
_cell_volume [686.7771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1644 0.5371 0.4991 1
Nb Nb1 4 0.0309 0.2500 0.4505 1
Cl Cl2 4 0.2399 0.7500 0.4926 1
O O3 8 0.0670 0.6260 0.5068 1
O O4 8 0.1134 0.1157 0.4930 1
O O5 8 0.2002 0.5301 0.9976 1
O O6 4 0.0252 0.2500 0.9850 1
] | 2.059 | 0.0 | 0.4616 | 0.0 |
MP | LaH6S3(NO3)3 | data_[La2H12S6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0279]
_cell_length_b [10.0279]
_cell_length_c [5.8989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LaH6S3(NO3)3]
_chemical_formula_sum '[La2 H12 S6 N6 O18]'
_cell_volume [513.7168]
_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 0.3333 0.6667 0.2467 1
H H1 6 0.0685 0.3337 0.7392 1
H H2 6 0.0951 0.2028 0.8733 1
S S3 6 0.0858 0.6855 0.7482 1
N N4 6 0.1269 0.2741 0.7348 1
O O5 6 0.0816 0.3879 0.2482 1
O O6 6 0.1456 0.6521 0.9560 1
O O7 6 0.1475 0.6529 0.5435 1
] | 4.376 | 0.089 | 0.6399 | 0.0849 |
MP | ZnH6Cl2O3 | data_[Zn4H24Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7184]
_cell_length_b [6.7484]
_cell_length_c [14.4235]
_cell_angle_alpha [90.4455]
_cell_angle_beta [100.9691]
_cell_angle_gamma [96.9869]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH6Cl2O3]
_chemical_formula_sum '[Zn4 H24 Cl8 O12]'
_cell_volume [636.9080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.1139 0.8990 0.2408 1
Zn Zn1 1 0.5000 0.5000 0.0000 1
Zn Zn2 1 0.5000 0.5000 0.5000 1
H H3 2 0.1541 0.2426 0.9953 1
H H4 2 0.1556 0.4514 0.3699 1
H H5 2 0.1602 0.2534 0.4263 1
H H6 2 0.1620 0.4093 0.0756 1
H H7 2 0.2357 0.5544 0.8386 1
H H8 2 0.2954 0.8354 0.4914 1
H H9 2 0.3180 0.2876 0.6309 1
H H10 2 0.3302 0.8540 0.9996 1
H H11 2 0.4379 0.8377 0.5927 1
H H12 2 0.4475 0.6778 0.8309 1
H H13 2 0.4654 0.8500 0.1028 1
H H14 2 0.4664 0.6098 0.3162 1
Cl Cl15 2 0.0183 0.9388 0.3828 1
Cl Cl16 2 0.0881 0.9831 0.8857 1
Cl Cl17 2 0.1178 0.5553 0.2234 1
Cl Cl18 2 0.4466 0.0411 0.2481 1
O O19 2 0.2013 0.3991 0.4331 1
O O20 2 0.2075 0.3809 0.0168 1
O O21 2 0.3845 0.5582 0.8581 1
O O22 2 0.4197 0.7882 0.5270 1
O O23 2 0.4220 0.4025 0.6303 1
O O24 2 0.4312 0.7833 0.0402 1
] | 4.493 | 0.032 | 0.6465 | 0.0383 |
MP | Cd2As2O7 | data_[Cd4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1139]
_cell_length_b [9.2451]
_cell_length_c [4.9589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd2As2O7]
_chemical_formula_sum '[Cd4 As4 O14]'
_cell_volume [319.0603]
_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 4 0.0000 0.3046 0.5000 1
As As1 4 0.2267 0.0000 0.9084 1
O O2 8 0.2350 0.1548 0.7225 1
O O3 4 0.1132 0.5000 0.7837 1
O O4 2 0.0000 0.0000 0.0000 1
] | 1.592 | 0.013 | 0.406 | 0.0188 |
MP | YGaPd2 | data_[Y2Ga2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6852]
_cell_length_b [11.9109]
_cell_length_c [16.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YGaPd2]
_chemical_formula_sum '[Y2 Ga2 Pd4]'
_cell_volume [1942.6699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2498 0.5000 0.5000 1
] | 0.232 | 2.158 | 0.1205 | 0.6809 |
MP | Zn2CoP2(H2O3)4 | data_[Zn8Co4P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
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 [Pnma]
_cell_length_a [10.6409]
_cell_length_b [18.9977]
_cell_length_c [5.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2CoP2(H2O3)4]
_chemical_formula_sum '[Zn8 Co4 P8 H32 O48]'
_cell_volume [1020.7411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1420 0.5009 0.2247 1
Co Co1 4 0.2321 0.2500 0.5647 1
P P2 8 0.1020 0.0941 0.7335 1
H H3 8 0.0669 0.7095 0.3707 1
H H4 8 0.1040 0.2099 0.1246 1
H H5 8 0.1184 0.6338 0.9345 1
H H6 8 0.2128 0.6531 0.6973 1
O O7 8 0.0316 0.5799 0.1480 1
O O8 8 0.1023 0.0805 0.4330 1
O O9 8 0.1408 0.1698 0.7992 1
O O10 8 0.1669 0.6721 0.8483 1
O O11 8 0.1949 0.0395 0.8723 1
O O12 4 0.1030 0.2500 0.2504 1
O O13 4 0.1212 0.7500 0.3399 1
] | 3.339 | 0.03 | 0.5738 | 0.0364 |
MP | Li3Bi2(PO4)3 | data_[Li12Bi8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3363]
_cell_length_b [9.5170]
_cell_length_c [8.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li12 Bi8 P12 O48]'
_cell_volume [1099.6037]
_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 0.1940 0.4717 0.6158 1
Li Li1 4 0.2500 0.2500 0.0000 1
Bi Bi2 8 0.0955 0.2360 0.1480 1
P P3 8 0.1778 0.0787 0.5640 1
P P4 4 0.0000 0.4402 0.7500 1
O O5 8 0.0600 0.4694 0.1900 1
O O6 8 0.0668 0.1232 0.4949 1
O O7 8 0.0840 0.3476 0.9065 1
O O8 8 0.1956 0.0845 0.0976 1
O O9 8 0.2102 0.1160 0.4315 1
O O10 8 0.2492 0.1488 0.7512 1
] | 3.604 | 0.084 | 0.5923 | 0.0813 |
MP | CuP(HO)5 | data_[Cu4P4H20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7142]
_cell_length_b [7.4244]
_cell_length_c [9.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuP(HO)5]
_chemical_formula_sum '[Cu4 P4 H20 O20]'
_cell_volume [452.5600]
_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 0.2343 0.9709 0.5954 1
P P1 4 0.0134 0.6783 0.1488 1
H H2 4 0.0197 0.5624 0.6597 1
H H3 4 0.0630 0.3589 0.6754 1
H H4 4 0.1263 0.6882 0.4417 1
H H5 4 0.1367 0.3031 0.3834 1
H H6 4 0.1797 0.3665 0.0370 1
O O7 4 0.0014 0.0241 0.4656 1
O O8 4 0.0153 0.1099 0.1907 1
O O9 4 0.0454 0.9486 0.8130 1
O O10 4 0.1981 0.7121 0.5374 1
O O11 4 0.2187 0.7725 0.1402 1
] | 0.055 | 0.163 | 0.0406 | 0.1342 |
MP | Nb2TcW | data_[Nb4Tc2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1835]
_cell_length_b [10.6436]
_cell_length_c [16.1613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2TcW]
_chemical_formula_sum '[Nb4 Tc2 W2]'
_cell_volume [1579.6894]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2455 0.0000 0.0000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.075 | 4.605 | 0.0516 | 0.9413 |
MP | Na2Ti7O15 | data_[Na8Ti28O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.3478]
_cell_length_b [3.7670]
_cell_length_c [21.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na2Ti7O15]
_chemical_formula_sum '[Na8 Ti28 O60]'
_cell_volume [1231.1592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0019 0.0000 0.0053 1
Na Na1 2 0.0346 0.0000 0.6011 1
Na Na2 2 0.4358 0.5000 0.8160 1
Na Na3 2 0.4655 0.5000 0.3958 1
Ti Ti4 2 0.0997 0.5000 0.7553 1
Ti Ti5 2 0.1232 0.5000 0.3254 1
Ti Ti6 2 0.1405 0.5000 0.9014 1
Ti Ti7 2 0.1666 0.5000 0.4722 1
Ti Ti8 2 0.1961 0.5000 0.0449 1
Ti Ti9 2 0.2224 0.5000 0.6160 1
Ti Ti10 2 0.2450 0.5000 0.1880 1
Ti Ti11 2 0.2525 0.0000 0.8124 1
Ti Ti12 2 0.2767 0.0000 0.3818 1
Ti Ti13 2 0.3050 0.0000 0.9559 1
Ti Ti14 2 0.3324 0.0000 0.5254 1
Ti Ti15 2 0.3578 0.0000 0.0996 1
Ti Ti16 2 0.3771 0.0000 0.6705 1
Ti Ti17 2 0.4035 0.0000 0.2414 1
O O18 2 0.0106 0.5000 0.2880 1
O O19 2 0.0482 0.5000 0.8429 1
O O20 2 0.0738 0.5000 0.4141 1
O O21 2 0.0975 0.5000 0.9809 1
O O22 2 0.1259 0.0000 0.7670 1
O O23 2 0.1262 0.5000 0.5524 1
O O24 2 0.1503 0.0000 0.3379 1
O O25 2 0.1530 0.5000 0.1187 1
O O26 2 0.1554 0.5000 0.6799 1
O O27 2 0.1782 0.0000 0.9007 1
O O28 2 0.1850 0.5000 0.2533 1
O O29 2 0.2045 0.0000 0.4719 1
O O30 2 0.2194 0.5000 0.8211 1
O O31 2 0.2273 0.0000 0.0360 1
O O32 2 0.2446 0.5000 0.3920 1
O O33 2 0.2554 0.0000 0.6107 1
O O34 2 0.2726 0.5000 0.9599 1
O O35 2 0.2791 0.0000 0.1766 1
O O36 2 0.2976 0.5000 0.5315 1
O O37 2 0.3200 0.0000 0.7511 1
O O38 2 0.3210 0.5000 0.0969 1
O O39 2 0.3430 0.0000 0.3199 1
O O40 2 0.3489 0.0000 0.8792 1
O O41 2 0.3498 0.5000 0.6646 1
O O42 2 0.3709 0.5000 0.2329 1
O O43 2 0.3750 0.0000 0.4488 1
O O44 2 0.4015 0.0000 0.0174 1
O O45 2 0.4254 0.0000 0.5885 1
O O46 2 0.4473 0.0000 0.1577 1
O O47 2 0.4873 0.0000 0.7162 1
] | 2.699 | 0.014 | 0.5233 | 0.0199 |
MP | Ba(AgO)2 | data_[Ba4Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.0014]
_cell_length_b [6.0014]
_cell_length_c [10.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ba(AgO)2]
_chemical_formula_sum '[Ba4 Ag8 O8]'
_cell_volume [392.5951]
_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 0.0000 0.0000 0.5000 1
Ag Ag1 8 0.0000 0.2500 0.1250 1
O O2 8 0.0000 0.0000 0.2600 1
] | 1.727 | 0.002 | 0.4232 | 0.0042 |
MP | Li2FeBPO7 | data_[Li4Fe2B2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
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 [5.1286]
_cell_length_b [6.4283]
_cell_length_c [8.5234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2FeBPO7]
_chemical_formula_sum '[Li4 Fe2 B2 P2 O14]'
_cell_volume [280.4280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2274 0.5183 0.7827 1
Fe Fe1 2 0.2190 0.2500 0.3416 1
B B2 2 0.2671 0.2500 0.0553 1
P P3 2 0.2678 0.7500 0.4249 1
O O4 4 0.1813 0.5583 0.3273 1
O O5 2 0.0280 0.2500 0.1226 1
O O6 2 0.1463 0.7500 0.5882 1
O O7 2 0.2899 0.2500 0.8995 1
O O8 2 0.4285 0.2500 0.5396 1
O O9 2 0.4736 0.2500 0.1695 1
] | 0.238 | 0.373 | 0.1227 | 0.2429 |
MP | Zn3(PO4)2 | data_[Zn12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3259]
_cell_length_b [5.6701]
_cell_length_c [15.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3(PO4)2]
_chemical_formula_sum '[Zn12 P8 O32]'
_cell_volume [709.1484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2231 0.0521 0.9330 1
Zn Zn1 4 0.0000 0.2479 0.2500 1
P P2 8 0.1642 0.0692 0.6279 1
O O3 8 0.0016 0.0281 0.3533 1
O O4 8 0.1255 0.3073 0.5802 1
O O5 8 0.2035 0.4272 0.2836 1
O O6 8 0.2151 0.1085 0.0613 1
] | 3.421 | 0.0 | 0.5797 | 0.0 |
MP | U(RhO3)2 | data_[U2Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8239]
_cell_length_b [4.8239]
_cell_length_c [9.4402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [U(RhO3)2]
_chemical_formula_sum '[U2 Rh4 O12]'
_cell_volume [219.6743]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Rh Rh1 4 0.0000 0.0000 0.3300 1
O O2 8 0.2013 0.7987 0.1668 1
O O3 4 0.1881 0.8119 0.5000 1
] | 0.429 | 0.0 | 0.1852 | 0.0 |
MP | K2VCo6Cu2As5O24 | data_[K2V1Co6Cu2As5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9355]
_cell_length_b [8.9388]
_cell_length_c [8.9428]
_cell_angle_alpha [92.4096]
_cell_angle_beta [106.0706]
_cell_angle_gamma [106.0393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2VCo6Cu2As5O24]
_chemical_formula_sum '[K2 V1 Co6 Cu2 As5 O24]'
_cell_volume [507.7674]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2498 0.9858 0.0140 1
K K1 1 0.7498 0.0135 0.9863 1
V V2 1 0.3724 0.6459 0.8782 1
Co Co3 1 0.1296 0.3775 0.0610 1
Co Co4 1 0.2496 0.2565 0.7427 1
Co Co5 1 0.3690 0.9406 0.6226 1
Co Co6 1 0.6299 0.0598 0.3779 1
Co Co7 1 0.7513 0.7411 0.2578 1
Co Co8 1 0.8703 0.6229 0.9406 1
Cu Cu9 1 0.2500 0.5015 0.4972 1
Cu Cu10 1 0.7501 0.4974 0.5029 1
As As11 1 0.1277 0.1223 0.3527 1
As As12 1 0.2506 0.7151 0.2860 1
As As13 1 0.6278 0.3526 0.1227 1
As As14 1 0.7498 0.2857 0.7144 1
As As15 1 0.8719 0.8773 0.6470 1
O O16 1 0.0252 0.7511 0.1746 1
O O17 1 0.1179 0.0102 0.6700 1
O O18 1 0.1263 0.1845 0.1746 1
O O19 1 0.1756 0.5929 0.9712 1
O O20 1 0.1860 0.2757 0.4998 1
O O21 1 0.2363 0.5158 0.2762 1
O O22 1 0.2648 0.7242 0.4852 1
O O23 1 0.3116 0.4989 0.7200 1
O O24 1 0.3198 0.0285 0.4069 1
O O25 1 0.3754 0.8247 0.8130 1
O O26 1 0.3821 0.3308 0.9896 1
O O27 1 0.4764 0.8263 0.2498 1
O O28 1 0.5239 0.1741 0.7497 1
O O29 1 0.6225 0.6722 0.0126 1
O O30 1 0.6254 0.1745 0.1844 1
O O31 1 0.6805 0.9712 0.5931 1
O O32 1 0.6856 0.5005 0.2762 1
O O33 1 0.7366 0.2764 0.5153 1
O O34 1 0.7640 0.4849 0.7243 1
O O35 1 0.8141 0.7239 0.4994 1
O O36 1 0.8189 0.4066 0.0289 1
O O37 1 0.8741 0.8157 0.8252 1
O O38 1 0.8819 0.9907 0.3302 1
O O39 1 0.9758 0.2505 0.8259 1
] | 0.438 | 0.0 | 0.1878 | 0.0 |
MP | Li2VPO4F | data_[Li16V8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7521]
_cell_length_b [6.5106]
_cell_length_c [11.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2VPO4F]
_chemical_formula_sum '[Li16 V8 P8 O32 F8]'
_cell_volume [781.9892]
_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 0.2397 0.5059 0.6679 1
Li Li1 4 0.0266 0.7500 0.7293 1
Li Li2 4 0.2312 0.2500 0.9158 1
V V3 4 0.0000 0.0000 0.0000 1
V V4 4 0.0000 0.0000 0.5000 1
P P5 4 0.0208 0.7500 0.2539 1
P P6 4 0.2459 0.7500 0.9199 1
O O7 8 0.0350 0.0561 0.6851 1
O O8 8 0.1959 0.5537 0.9833 1
O O9 4 0.0290 0.2500 0.8777 1
O O10 4 0.1104 0.2500 0.4383 1
O O11 4 0.1653 0.7500 0.2554 1
O O12 4 0.2158 0.7500 0.7843 1
F F13 4 0.0521 0.2500 0.1166 1
F F14 4 0.1290 0.7500 0.5313 1
] | 2.86 | 0.017 | 0.5369 | 0.0232 |
MP | CuH4C2NCl3O | data_[Cu2H8C4N2Cl6O2]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3202]
_cell_length_b [7.9218]
_cell_length_c [8.3839]
_cell_angle_alpha [71.1115]
_cell_angle_beta [76.4763]
_cell_angle_gamma [81.9724]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH4C2NCl3O]
_chemical_formula_sum '[Cu2 H8 C4 N2 Cl6 O2]'
_cell_volume [385.2113]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2967 0.0886 0.3875 1
H H1 2 0.0302 0.7224 0.2463 1
H H2 2 0.0864 0.5380 0.1415 1
H H3 2 0.2809 0.4728 0.4273 1
H H4 2 0.4900 0.6400 0.2911 1
C C5 2 0.1154 0.6752 0.1350 1
C C6 2 0.4308 0.5046 0.3247 1
N N7 2 0.2429 0.7702 0.0138 1
Cl Cl8 2 0.0179 0.7595 0.5654 1
Cl Cl9 2 0.2440 0.0830 0.1426 1
Cl Cl10 2 0.3788 0.0753 0.6403 1
O O11 2 0.4777 0.6057 0.7459 1
] | 0.118 | 0.552 | 0.073 | 0.3155 |
MP | Li3Cr(CoO3)2 | data_[Li3Cr1Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9328]
_cell_length_b [5.9140]
_cell_length_c [6.6605]
_cell_angle_alpha [76.6666]
_cell_angle_beta [77.4192]
_cell_angle_gamma [88.0942]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr(CoO3)2]
_chemical_formula_sum '[Li3 Cr1 Co2 O6]'
_cell_volume [109.6937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1673 0.8326 0.1643 1
Li Li1 1 0.5000 0.5000 0.5000 1
Cr Cr2 1 0.5000 0.0000 0.5000 1
Co Co3 2 0.1602 0.3366 0.1694 1
O O4 2 0.0109 0.7634 0.5062 1
O O5 2 0.3151 0.4315 0.8420 1
O O6 2 0.3626 0.9019 0.8218 1
] | 0.456 | 0.06 | 0.1929 | 0.0626 |
MP | KEuPSe4 | data_[K4Eu4P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6099]
_cell_length_b [7.0454]
_cell_length_c [6.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KEuPSe4]
_chemical_formula_sum '[K4 Eu4 P4 Se16]'
_cell_volume [860.9552]
_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 0.2135 0.2500 0.4765 1
Eu Eu1 4 0.0246 0.7500 0.7894 1
P P2 4 0.0966 0.7500 0.2791 1
Se Se3 8 0.1198 0.0044 0.0931 1
Se Se4 4 0.0277 0.2500 0.6475 1
Se Se5 4 0.1721 0.7500 0.5363 1
] | 0.055 | 0.006 | 0.0406 | 0.0101 |
MP | KCN3O2 | data_[K4C4N12O8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9713]
_cell_length_b [7.7888]
_cell_length_c [8.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCN3O2]
_chemical_formula_sum '[K4 C4 N12 O8]'
_cell_volume [447.7688]
_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 0.1475 0.5953 0.8494 1
C C1 4 0.4302 0.5671 0.2918 1
N N2 4 0.2538 0.5517 0.2282 1
N N3 4 0.2994 0.2015 0.0433 1
N N4 4 0.3701 0.0700 0.1473 1
O O5 4 0.1101 0.2174 0.9853 1
O O6 4 0.4186 0.1967 0.5068 1
] | 3.352 | 0.607 | 0.5748 | 0.3353 |
MP | Ag2Hg2(TeO4)3 | data_[Ag4Hg4Te6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
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 [6.5804]
_cell_length_b [6.3065]
_cell_length_c [14.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2Hg2(TeO4)3]
_chemical_formula_sum '[Ag4 Hg4 Te6 O24]'
_cell_volume [555.5859]
_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
[
Ag Ag0 4 0.1054 0.6327 0.2898 1
Hg Hg1 4 0.2935 0.0420 0.0994 1
Te Te2 4 0.4098 0.0939 0.3933 1
Te Te3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0007 0.7176 0.4442 1
O O5 4 0.1175 0.1288 0.4050 1
O O6 4 0.2638 0.5321 0.7673 1
O O7 4 0.2907 0.5605 0.1090 1
O O8 4 0.3995 0.1154 0.8519 1
O O9 4 0.4514 0.6863 0.9624 1
] | 0.161 | 0.0 | 0.0922 | 0.0 |
MP | Rb2MnCl4 | data_[Rb4Mn2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1103]
_cell_length_b [5.1103]
_cell_length_c [16.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MnCl4]
_chemical_formula_sum '[Rb4 Mn2 Cl8]'
_cell_volume [425.5005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3579 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1555 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
] | 1.288 | 0.0 | 0.3629 | 0.0 |
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