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 | PdC4S4(IN4)2 | data_[Pd4C16S16I8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2810]
_cell_length_b [10.5401]
_cell_length_c [11.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PdC4S4(IN4)2]
_chemical_formula_sum '[Pd4 C16 S16 I8 N32]'
_cell_volume [1631.8538]
_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
[
Pd Pd0 4 0.2500 0.2500 0.0000 1
C C1 8 0.0770 0.4171 0.9135 1
C C2 8 0.1946 0.2290 0.2239 1
S S3 8 0.1834 0.4581 0.9723 1
S S4 8 0.1897 0.1923 0.8105 1
I I5 8 0.0272 0.1814 0.3809 1
N N6 8 0.0122 0.3204 0.8852 1
N N7 8 0.0127 0.4428 0.6418 1
N N8 8 0.1475 0.1897 0.1276 1
N N9 8 0.1713 0.2264 0.3333 1
] | 0.208 | 0.845 | 0.1113 | 0.4114 |
MP | BiC4S2Cl3O2 | data_[Bi4C16S8Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.1225]
_cell_length_b [10.2586]
_cell_length_c [8.4829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BiC4S2Cl3O2]
_chemical_formula_sum '[Bi4 C16 S8 Cl12 O8]'
_cell_volume [1330.5032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2017 0.2583 0.4311 1
C C1 4 0.0188 0.6920 0.9428 1
C C2 4 0.0541 0.7050 0.8291 1
C C3 4 0.0954 0.1682 0.7317 1
C C4 4 0.1552 0.1790 0.6692 1
S S5 4 0.0125 0.2171 0.7945 1
S S6 4 0.1407 0.7368 0.7794 1
Cl Cl7 4 0.0629 0.0377 0.2158 1
Cl Cl8 4 0.1699 0.3681 0.1373 1
Cl Cl9 4 0.2148 0.4752 0.5790 1
O O10 4 0.0474 0.2905 0.3535 1
O O11 4 0.1273 0.7623 0.5977 1
] | 1.486 | 0.853 | 0.3917 | 0.4137 |
MP | Dy2SeO2 | data_[Dy2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8440]
_cell_length_b [3.8440]
_cell_length_c [6.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy2SeO2]
_chemical_formula_sum '[Dy2 Se1 O2]'
_cell_volume [87.3489]
_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
[
Dy Dy0 2 0.3333 0.6667 0.7909 1
Se Se1 1 0.0000 0.0000 0.5000 1
O O2 2 0.3333 0.6667 0.1260 1
] | 2.148 | 0.0 | 0.471 | 0.0 |
MP | Na2CoGeO4 | data_[Na4Co2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.4754]
_cell_length_b [6.2564]
_cell_length_c [5.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na2CoGeO4]
_chemical_formula_sum '[Na4 Co2 Ge2 O8]'
_cell_volume [221.3039]
_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 0.2491 0.3345 0.0091 1
Co Co1 2 0.0000 0.1482 0.5032 1
Ge Ge2 2 0.0000 0.8480 0.9997 1
O O3 4 0.2286 0.6993 0.0815 1
O O4 2 0.0000 0.1039 0.1409 1
O O5 2 0.0000 0.8730 0.6751 1
] | 1.422 | 0.03 | 0.3827 | 0.0364 |
MP | NaMn6P7O24 | data_[Na2Mn12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4400]
_cell_length_b [27.0650]
_cell_length_c [6.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaMn6P7O24]
_chemical_formula_sum '[Na2 Mn12 P14 O48]'
_cell_volume [934.7843]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2214 0.7500 0.4299 1
Mn Mn1 4 0.1272 0.1828 0.2791 1
Mn Mn2 4 0.1866 0.0448 0.6857 1
Mn Mn3 4 0.2080 0.5977 0.0871 1
P P4 4 0.2494 0.1679 0.8069 1
P P5 4 0.2917 0.0247 0.2050 1
P P6 4 0.3149 0.6097 0.6172 1
P P7 2 0.4584 0.7500 0.9132 1
O O8 4 0.0700 0.1650 0.9465 1
O O9 4 0.1228 0.1941 0.5993 1
O O10 4 0.1288 0.0477 0.9967 1
O O11 4 0.1421 0.5950 0.3969 1
O O12 4 0.1449 0.0223 0.3689 1
O O13 4 0.1532 0.6225 0.7660 1
O O14 4 0.3901 0.1198 0.7918 1
O O15 4 0.4116 0.5253 0.1757 1
O O16 4 0.4559 0.5587 0.7115 1
O O17 4 0.4927 0.1495 0.3880 1
O O18 4 0.4955 0.2037 0.9337 1
O O19 2 0.1736 0.7500 0.7892 1
O O20 2 0.3579 0.2500 0.2209 1
] | 3.283 | 0.0 | 0.5698 | 0.0 |
MP | Er(CuS)3 | data_[Er2Cu6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.6614]
_cell_length_b [6.6614]
_cell_length_c [6.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Er(CuS)3]
_chemical_formula_sum '[Er2 Cu6 S6]'
_cell_volume [242.6075]
_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
[
Er Er0 2 0.3333 0.6667 0.5000 1
Cu Cu1 6 0.0000 0.3372 0.8698 1
S S2 6 0.0000 0.3328 0.2519 1
] | 1.209 | 0.002 | 0.3505 | 0.0042 |
MP | Li2Mn3F8 | data_[Li4Mn6F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9555]
_cell_length_b [12.3601]
_cell_length_c [5.2698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li4 Mn6 F16]'
_cell_volume [351.9152]
_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 0.2991 0.1163 0.8669 1
Mn Mn1 4 0.1026 0.6540 0.3191 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
F F3 4 0.0237 0.1956 0.6070 1
F F4 4 0.2198 0.0879 0.1773 1
F F5 4 0.2784 0.5263 0.2157 1
F F6 4 0.4098 0.6482 0.7119 1
] | 3.071 | 0.056 | 0.5538 | 0.0594 |
MP | Rb2H6Pt | data_[Rb8H24Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5981]
_cell_length_b [8.5981]
_cell_length_c [8.5981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2H6Pt]
_chemical_formula_sum '[Rb8 H24 Pt4]'
_cell_volume [635.6438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.1927 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
] | 4.063 | 0.0 | 0.6216 | 0.0 |
MP | Na8Co5O14 | data_[Na16Co10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2636]
_cell_length_b [8.4659]
_cell_length_c [10.3221]
_cell_angle_alpha [103.7528]
_cell_angle_beta [103.2858]
_cell_angle_gamma [112.5523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na8Co5O14]
_chemical_formula_sum '[Na16 Co10 O28]'
_cell_volume [604.8940]
_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 0.1035 0.4744 0.3821 1
Na Na1 2 0.1512 0.6478 0.1566 1
Na Na2 2 0.2909 0.5836 0.7028 1
Na Na3 2 0.2959 0.3646 0.1604 1
Na Na4 2 0.3727 0.0153 0.1074 1
Na Na5 2 0.4394 0.8761 0.5679 1
Na Na6 2 0.4420 0.6661 0.0121 1
Na Na7 1 0.0000 0.0000 0.0000 1
Na Na8 1 0.5000 0.5000 0.5000 1
Co Co9 2 0.0338 0.8364 0.4713 1
Co Co10 2 0.1370 0.2524 0.8292 1
Co Co11 2 0.1692 0.1053 0.3332 1
Co Co12 2 0.2056 0.9336 0.7742 1
Co Co13 2 0.3900 0.2344 0.6611 1
O O14 2 0.0210 0.3385 0.6918 1
O O15 2 0.0411 0.1967 0.2285 1
O O16 2 0.0727 0.0375 0.6478 1
O O17 2 0.1047 0.9008 0.1820 1
O O18 2 0.1467 0.7454 0.5902 1
O O19 2 0.1630 0.4322 0.9772 1
O O20 2 0.2092 0.2866 0.5162 1
O O21 2 0.2501 0.1434 0.9353 1
O O22 2 0.2630 0.0106 0.4715 1
O O23 2 0.3063 0.8321 0.8747 1
O O24 2 0.3713 0.3961 0.8096 1
O O25 2 0.3909 0.6430 0.3497 1
O O26 2 0.3929 0.2348 0.3113 1
O O27 2 0.4336 0.0890 0.7596 1
] | 0.463 | 0.077 | 0.1949 | 0.076 |
MP | KBa2As5 | data_[K12Ba24As60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6848]
_cell_length_b [23.7522]
_cell_length_c [11.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KBa2As5]
_chemical_formula_sum '[K12 Ba24 As60]'
_cell_volume [2964.1965]
_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
[
K K0 4 0.0086 0.1662 0.6480 1
K K1 4 0.3280 0.1637 0.1481 1
K K2 2 0.3189 0.5000 0.1488 1
K K3 2 0.4340 0.0000 0.2706 1
Ba Ba4 4 0.0634 0.3340 0.4510 1
Ba Ba5 4 0.2713 0.3320 0.9530 1
Ba Ba6 4 0.3996 0.1692 0.7725 1
Ba Ba7 4 0.4329 0.3334 0.2650 1
Ba Ba8 2 0.0033 0.5000 0.6440 1
Ba Ba9 2 0.0667 0.0000 0.4544 1
Ba Ba10 2 0.2739 0.0000 0.9651 1
Ba Ba11 2 0.4055 0.5000 0.7761 1
As As12 4 0.0149 0.0841 0.0115 1
As As13 4 0.0202 0.2477 0.0126 1
As As14 4 0.0225 0.4155 0.0022 1
As As15 4 0.1192 0.1655 0.9221 1
As As16 4 0.1261 0.0543 0.1921 1
As As17 4 0.1322 0.3863 0.1875 1
As As18 4 0.1354 0.2786 0.1914 1
As As19 4 0.1990 0.2801 0.6917 1
As As20 4 0.2006 0.3891 0.6953 1
As As21 4 0.2062 0.0546 0.7007 1
As As22 4 0.2116 0.1686 0.4223 1
As As23 4 0.3101 0.0873 0.5172 1
As As24 4 0.3140 0.2496 0.5134 1
As As25 4 0.3150 0.4184 0.5156 1
As As26 2 0.1217 0.5000 0.9193 1
As As27 2 0.2128 0.5000 0.4246 1
] | 0.312 | 0.002 | 0.1488 | 0.0042 |
MP | C3Cl2O | data_[C12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8632]
_cell_length_b [5.8862]
_cell_length_c [9.2422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C3Cl2O]
_chemical_formula_sum '[C12 Cl8 O4]'
_cell_volume [460.1319]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0035 0.7037 0.5905 1
C C1 4 0.1489 0.0952 0.9954 1
C C2 4 0.1519 0.5920 0.5823 1
Cl Cl3 4 0.3155 0.2199 0.9780 1
Cl Cl4 4 0.3234 0.7146 0.6874 1
O O5 4 0.0070 0.6205 0.1634 1
] | 1.459 | 0.209 | 0.388 | 0.1611 |
MP | Tl2B2Se7 | data_[Tl8B8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6521]
_cell_length_b [7.4288]
_cell_length_c [12.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2B2Se7]
_chemical_formula_sum '[Tl8 B8 Se28]'
_cell_volume [1235.7371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1065 0.2141 0.5362 1
B B1 8 0.1163 0.2785 0.8495 1
Se Se2 8 0.0842 0.0240 0.7734 1
Se Se3 8 0.1287 0.3116 0.0213 1
Se Se4 8 0.2320 0.3748 0.8316 1
Se Se5 4 0.0000 0.4584 0.7500 1
] | 1.295 | 0.0 | 0.364 | 0.0 |
MP | Li2Co4OF8 | data_[Li8Co16O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3064]
_cell_length_b [9.1024]
_cell_length_c [14.3795]
_cell_angle_alpha [90.0574]
_cell_angle_beta [90.1350]
_cell_angle_gamma [90.3832]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Co4OF8]
_chemical_formula_sum '[Li8 Co16 O4 F32]'
_cell_volume [694.5249]
_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 1 0.0108 0.0023 0.3618 1
Li Li1 1 0.4768 0.5159 0.3582 1
Li Li2 1 0.4863 0.5384 0.8355 1
Li Li3 1 0.4870 0.4733 0.6573 1
Li Li4 1 0.5150 0.4775 0.1571 1
Li Li5 1 0.9933 0.9711 0.8448 1
Li Li6 1 0.9934 0.0174 0.1597 1
Li Li7 1 0.9976 0.0267 0.6482 1
Co Co8 1 0.0097 0.6473 0.6853 1
Co Co9 1 0.0105 0.3638 0.8047 1
Co Co10 1 0.0196 0.6671 0.1825 1
Co Co11 1 0.0228 0.3423 0.3195 1
Co Co12 1 0.0238 0.6752 0.9934 1
Co Co13 1 0.0316 0.3306 0.5043 1
Co Co14 1 0.4825 0.8333 0.1862 1
Co Co15 1 0.4835 0.1636 0.0171 1
Co Co16 1 0.4856 0.1667 0.3161 1
Co Co17 1 0.4907 0.1695 0.5046 1
Co Co18 1 0.4908 0.1642 0.8143 1
Co Co19 1 0.4912 0.8348 0.4906 1
Co Co20 1 0.4932 0.8306 0.9960 1
Co Co21 1 0.4964 0.8370 0.6883 1
Co Co22 1 0.9902 0.3323 0.0105 1
Co Co23 1 0.9949 0.6463 0.4711 1
O O24 1 0.1498 0.4819 0.4167 1
O O25 1 0.2038 0.8062 0.0904 1
O O26 1 0.2050 0.1770 0.4106 1
O O27 1 0.2082 0.5066 0.7474 1
F F28 1 0.1370 0.1554 0.7631 1
F F29 1 0.1429 0.8491 0.7388 1
F F30 1 0.1435 0.1632 0.0763 1
F F31 1 0.1541 0.8312 0.4243 1
F F32 1 0.1681 0.5004 0.0784 1
F F33 1 0.3021 0.9998 0.2483 1
F F34 1 0.3117 0.3125 0.9165 1
F F35 1 0.3271 0.6851 0.5875 1
F F36 1 0.3431 0.3208 0.5862 1
F F37 1 0.3446 0.6728 0.9180 1
F F38 1 0.3524 0.0093 0.9160 1
F F39 1 0.3542 0.9902 0.5864 1
F F40 1 0.3554 0.3425 0.2463 1
F F41 1 0.3612 0.6447 0.2476 1
F F42 1 0.6446 0.9953 0.0862 1
F F43 1 0.6479 0.0034 0.4165 1
F F44 1 0.6494 0.6756 0.4186 1
F F45 1 0.6510 0.3437 0.7593 1
F F46 1 0.6589 0.3314 0.0756 1
F F47 1 0.6624 0.6625 0.7458 1
F F48 1 0.6802 0.3326 0.4077 1
F F49 1 0.6859 0.0021 0.7520 1
F F50 1 0.6972 0.6686 0.0867 1
F F51 1 0.7922 0.1768 0.9157 1
F F52 1 0.7986 0.8261 0.5906 1
F F53 1 0.8297 0.8326 0.9278 1
F F54 1 0.8329 0.1703 0.5707 1
F F55 1 0.8350 0.4974 0.2403 1
F F56 1 0.8353 0.8440 0.2369 1
F F57 1 0.8408 0.1562 0.2632 1
F F58 1 0.8499 0.5144 0.5824 1
F F59 1 0.8666 0.4909 0.9184 1
] | 0.012 | 0.143 | 0.0122 | 0.1217 |
MP | Ca3Al4CoO10 | data_[Ca12Al16Co4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.9425]
_cell_length_b [5.1779]
_cell_length_c [10.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ca3Al4CoO10]
_chemical_formula_sum '[Ca12 Al16 Co4 O40]'
_cell_volume [946.3372]
_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 0.1071 0.7049 0.3440 1
Ca Ca1 4 0.1102 0.7008 0.9915 1
Ca Ca2 4 0.2091 0.7218 0.6823 1
Al Al3 4 0.0299 0.6344 0.6689 1
Al Al4 4 0.0762 0.1324 0.5225 1
Al Al5 4 0.1640 0.2557 0.1723 1
Al Al6 4 0.2482 0.1945 0.4241 1
Co Co7 4 0.0789 0.1404 0.8209 1
O O8 4 0.0073 0.0148 0.4163 1
O O9 4 0.0560 0.9652 0.6618 1
O O10 4 0.0719 0.4262 0.1705 1
O O11 4 0.0732 0.4737 0.5370 1
O O12 4 0.0838 0.5115 0.7974 1
O O13 4 0.1662 0.9191 0.1717 1
O O14 4 0.1703 0.0005 0.4849 1
O O15 4 0.1810 0.9784 0.8634 1
O O16 4 0.2109 0.4004 0.3043 1
O O17 4 0.2137 0.3997 0.0429 1
] | 2.637 | 0.009 | 0.5179 | 0.014 |
MP | Cr4Co3(PO4)6 | data_[Cr4Co3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3723]
_cell_length_b [7.9623]
_cell_length_c [9.4115]
_cell_angle_alpha [105.2093]
_cell_angle_beta [108.3170]
_cell_angle_gamma [101.5559]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr4Co3(PO4)6]
_chemical_formula_sum '[Cr4 Co3 P6 O24]'
_cell_volume [416.0845]
_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
[
Cr Cr0 2 0.0499 0.7171 0.5238 1
Cr Cr1 2 0.3801 0.4570 0.1092 1
Co Co2 2 0.2967 0.8125 0.2959 1
Co Co3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0940 0.5962 0.8332 1
P P5 2 0.2218 0.1464 0.7660 1
P P6 2 0.3910 0.2324 0.3659 1
O O7 2 0.0095 0.1851 0.6559 1
O O8 2 0.0712 0.5482 0.6551 1
O O9 2 0.1172 0.7912 0.9155 1
O O10 2 0.1203 0.5357 0.1611 1
O O11 2 0.2097 0.9478 0.7042 1
O O12 2 0.2216 0.1983 0.9392 1
O O13 2 0.2490 0.2856 0.4641 1
O O14 2 0.2688 0.0357 0.2381 1
O O15 2 0.3146 0.5433 0.9189 1
O O16 2 0.3710 0.7619 0.5085 1
O O17 2 0.4479 0.3663 0.2834 1
O O18 2 0.4521 0.2670 0.7692 1
] | 2.286 | 0.008 | 0.4851 | 0.0128 |
MP | FeH14C4NOF4 | data_[Fe2H28C8N2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [7.0312]
_cell_length_b [8.3348]
_cell_length_c [9.2111]
_cell_angle_alpha [65.4532]
_cell_angle_beta [83.0149]
_cell_angle_gamma [72.4831]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH14C4NOF4]
_chemical_formula_sum '[Fe2 H28 C8 N2 O2 F8]'
_cell_volume [468.2473]
_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 0.1765 0.0057 0.8751 1
H H1 2 0.0640 0.6768 0.5519 1
H H2 2 0.0641 0.4710 0.7272 1
H H3 2 0.1116 0.6638 0.7445 1
H H4 2 0.1428 0.0613 0.3020 1
H H5 2 0.1677 0.3310 0.0639 1
H H6 2 0.2036 0.5273 0.0832 1
H H7 2 0.2121 0.0412 0.4923 1
H H8 2 0.2339 0.8120 0.1729 1
H H9 2 0.2675 0.2926 0.5211 1
H H10 2 0.2694 0.5005 0.3495 1
H H11 2 0.3957 0.0434 0.3374 1
H H12 2 0.4079 0.3232 0.1196 1
H H13 2 0.4544 0.8380 0.1201 1
H H14 2 0.4660 0.2929 0.3771 1
C C15 2 0.0295 0.6209 0.6796 1
C C16 2 0.2386 0.0959 0.3633 1
C C17 2 0.2463 0.3772 0.1282 1
C C18 2 0.3072 0.3506 0.3948 1
N N19 2 0.1901 0.3014 0.3014 1
O O20 2 0.3354 0.8186 0.0862 1
F F21 2 0.0250 0.1378 0.0189 1
F F22 2 0.0271 0.8188 0.2837 1
F F23 2 0.2926 0.8606 0.7591 1
F F24 2 0.3589 0.1527 0.8095 1
] | 3.151 | 0.11 | 0.5599 | 0.0999 |
MP | AcGaTe2 | data_[Ac4Ga4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9855]
_cell_length_b [7.9855]
_cell_length_c [7.9855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcGaTe2]
_chemical_formula_sum '[Ac4 Ga4 Te8]'
_cell_volume [509.2168]
_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
[
Ac Ac0 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2500 0.2500 0.2500 1
] | 0.491 | 0.0 | 0.2026 | 0.0 |
MP | Sr3La3Zn2RuO12 | data_[Sr6La6Zn4Ru2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7461]
_cell_length_b [5.6110]
_cell_length_c [10.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3La3Zn2RuO12]
_chemical_formula_sum '[Sr6 La6 Zn4 Ru2 O24]'
_cell_volume [601.1624]
_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 0.1438 0.5000 0.9991 1
Sr Sr1 2 0.3101 0.0000 0.3400 1
Sr Sr2 2 0.3575 0.0000 0.0017 1
La La3 2 0.0360 0.0000 0.3492 1
La La4 2 0.1845 0.5000 0.6493 1
La La5 2 0.4632 0.5000 0.6488 1
Zn Zn6 2 0.1659 0.5000 0.3320 1
Zn Zn7 2 0.3435 0.0000 0.6674 1
Ru Ru8 2 0.4996 0.5000 0.0000 1
O O9 4 0.0809 0.2449 0.1623 1
O O10 4 0.2505 0.2520 0.5038 1
O O11 4 0.4109 0.2577 0.8329 1
O O12 2 0.0028 0.5000 0.3488 1
O O13 2 0.0169 0.5000 0.6745 1
O O14 2 0.1406 0.0000 0.6483 1
O O15 2 0.1528 0.0000 0.9888 1
O O16 2 0.3427 0.5000 0.0059 1
O O17 2 0.3557 0.5000 0.3479 1
] | 0.483 | 0.045 | 0.2004 | 0.0501 |
MP | Sr7SeN6 | data_[Sr28Se4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7148]
_cell_length_b [6.8555]
_cell_length_c [13.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7SeN6]
_chemical_formula_sum '[Sr28 Se4 N24]'
_cell_volume [1177.3717]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0598 0.2897 0.5008 1
Sr Sr1 8 0.1954 0.1550 0.8860 1
Sr Sr2 8 0.2187 0.1162 0.1538 1
Sr Sr3 4 0.0000 0.4342 0.2500 1
Se Se4 4 0.0000 0.0621 0.7500 1
N N5 8 0.1012 0.2174 0.6971 1
N N6 8 0.1353 0.3646 0.0357 1
N N7 8 0.1394 0.2036 0.3308 1
] | 0.478 | 0.423 | 0.199 | 0.2646 |
MP | RbAsO2 | data_[Rb4As4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.6613]
_cell_length_b [7.9346]
_cell_length_c [5.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [RbAsO2]
_chemical_formula_sum '[Rb4 As4 O8]'
_cell_volume [341.0321]
_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 0.3591 0.0980 0.7500 1
As As1 4 0.1538 0.6347 0.7500 1
O O2 4 0.2688 0.7500 0.0000 1
O O3 4 0.2802 0.0444 0.2500 1
] | 3.882 | 0.0 | 0.6104 | 0.0 |
MP | Na2Bi4O7 | data_[Na8Bi16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3319]
_cell_length_b [17.7312]
_cell_length_c [5.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Bi4O7]
_chemical_formula_sum '[Na8 Bi16 O28]'
_cell_volume [1051.4613]
_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 0.0793 0.4129 0.0772 1
Bi Bi1 8 0.1367 0.7428 0.1744 1
Bi Bi2 8 0.1981 0.9299 0.7529 1
O O3 8 0.1438 0.3638 0.4774 1
O O4 8 0.1844 0.8114 0.5397 1
O O5 8 0.2031 0.4837 0.9227 1
O O6 4 0.0000 0.3205 0.7500 1
] | 2.548 | 0.01 | 0.51 | 0.0152 |
MP | Li9Co7O16 | data_[Li9Co7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6886]
_cell_length_b [6.4110]
_cell_length_c [7.5456]
_cell_angle_alpha [86.1015]
_cell_angle_beta [78.9735]
_cell_angle_gamma [77.1633]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9Co7O16]
_chemical_formula_sum '[Li9 Co7 O16]'
_cell_volume [263.2590]
_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 0.0623 0.1240 0.6251 1
Li Li1 2 0.1924 0.3703 0.8753 1
Li Li2 2 0.3163 0.6284 0.1243 1
Li Li3 2 0.4381 0.8759 0.3720 1
Li Li4 1 0.5000 0.0000 0.0000 1
Co Co5 2 0.1304 0.2475 0.2459 1
Co Co6 2 0.2499 0.4997 0.4998 1
Co Co7 2 0.3754 0.7509 0.7532 1
Co Co8 1 0.0000 0.0000 0.0000 1
O O9 2 0.0330 0.5415 0.3263 1
O O10 2 0.0896 0.7062 0.9268 1
O O11 2 0.1574 0.7918 0.5771 1
O O12 2 0.1994 0.9563 0.1792 1
O O13 2 0.2666 0.0439 0.8204 1
O O14 2 0.3436 0.2038 0.4222 1
O O15 2 0.4022 0.3095 0.0834 1
O O16 2 0.4657 0.4556 0.6740 1
] | 0.125 | 0.009 | 0.0763 | 0.014 |
MP | Cd2Sb2O7 | data_[Cd16Sb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4487]
_cell_length_b [10.4487]
_cell_length_c [10.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cd2Sb2O7]
_chemical_formula_sum '[Cd16 Sb16 O56]'
_cell_volume [1140.7521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 16 0.1250 0.1250 0.6250 1
Sb Sb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.1990 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.378 | 0.0 | 0.1699 | 0.0 |
MP | Ba2Sr(ZrSe3)3 | data_[Ba8Sr4Zr12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [15.0190]
_cell_length_b [4.0547]
_cell_length_c [27.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2Sr(ZrSe3)3]
_chemical_formula_sum '[Ba8 Sr4 Zr12 Se36]'
_cell_volume [1665.6710]
_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 1 0.3237 0.5000 0.8559 1
Ba Ba1 1 0.3237 0.5000 0.5225 1
Ba Ba2 1 0.6741 0.0000 0.1442 1
Ba Ba3 1 0.6745 0.0000 0.4776 1
Ba Ba4 1 0.6746 0.0000 0.8109 1
Ba Ba5 1 0.8262 0.0000 0.3107 1
Ba Ba6 1 0.8262 0.0000 0.9776 1
Ba Ba7 1 0.8262 0.0000 0.6441 1
Sr Sr8 1 0.1760 0.5000 0.6877 1
Sr Sr9 1 0.1763 0.5000 0.0217 1
Sr Sr10 1 0.1771 0.5000 0.3538 1
Sr Sr11 1 0.3226 0.5000 0.1879 1
Zr Zr12 1 0.0597 0.0000 0.8888 1
Zr Zr13 1 0.0597 0.0000 0.5555 1
Zr Zr14 1 0.0616 0.0000 0.2218 1
Zr Zr15 1 0.4382 0.0000 0.0553 1
Zr Zr16 1 0.4387 0.0000 0.7210 1
Zr Zr17 1 0.4389 0.0000 0.3875 1
Zr Zr18 1 0.5564 0.5000 0.2779 1
Zr Zr19 1 0.5588 0.5000 0.9457 1
Zr Zr20 1 0.5588 0.5000 0.6123 1
Zr Zr21 1 0.9430 0.5000 0.7778 1
Zr Zr22 1 0.9430 0.5000 0.4444 1
Zr Zr23 1 0.9436 0.5000 0.1113 1
Se Se24 1 0.0116 0.0000 0.7220 1
Se Se25 1 0.0118 0.0000 0.3886 1
Se Se26 1 0.0118 0.0000 0.0553 1
Se Se27 1 0.1069 0.5000 0.4923 1
Se Se28 1 0.1070 0.5000 0.8256 1
Se Se29 1 0.1084 0.5000 0.1589 1
Se Se30 1 0.2129 0.0000 0.9338 1
Se Se31 1 0.2130 0.0000 0.6002 1
Se Se32 1 0.2184 0.0000 0.2629 1
Se Se33 1 0.2797 0.0000 0.4254 1
Se Se34 1 0.2800 0.0000 0.7589 1
Se Se35 1 0.2819 0.0000 0.0965 1
Se Se36 1 0.3919 0.5000 0.9919 1
Se Se37 1 0.3922 0.5000 0.3250 1
Se Se38 1 0.3924 0.5000 0.6580 1
Se Se39 1 0.4879 0.0000 0.2217 1
Se Se40 1 0.4938 0.0000 0.8891 1
Se Se41 1 0.4939 0.0000 0.5557 1
Se Se42 1 0.5028 0.5000 0.1119 1
Se Se43 1 0.5044 0.5000 0.7775 1
Se Se44 1 0.5046 0.5000 0.4442 1
Se Se45 1 0.6049 0.0000 0.3412 1
Se Se46 1 0.6053 0.0000 0.0089 1
Se Se47 1 0.6056 0.0000 0.6753 1
Se Se48 1 0.7131 0.5000 0.2375 1
Se Se49 1 0.7142 0.5000 0.9042 1
Se Se50 1 0.7143 0.5000 0.5709 1
Se Se51 1 0.7865 0.5000 0.7375 1
Se Se52 1 0.7865 0.5000 0.4041 1
Se Se53 1 0.7869 0.5000 0.0709 1
Se Se54 1 0.8947 0.0000 0.8414 1
Se Se55 1 0.8948 0.0000 0.5081 1
Se Se56 1 0.8954 0.0000 0.1748 1
Se Se57 1 0.9958 0.5000 0.6121 1
Se Se58 1 0.9959 0.5000 0.9454 1
Se Se59 1 0.9970 0.5000 0.2787 1
] | 0.338 | 0.011 | 0.1573 | 0.0164 |
MP | Os(SeBr6)2 | data_[Os2Se4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4888]
_cell_length_b [11.9493]
_cell_length_c [7.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Os(SeBr6)2]
_chemical_formula_sum '[Os2 Se4 Br24]'
_cell_volume [1114.3050]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2225 0.5000 0.7313 1
Br Br2 8 0.1064 0.1453 0.2465 1
Br Br3 8 0.1321 0.3457 0.7963 1
Br Br4 4 0.1257 0.0000 0.8382 1
Br Br5 4 0.1500 0.5000 0.3557 1
] | 0.076 | 0.0 | 0.0522 | 0.0 |
MP | NdC3O11 | data_[Nd4C12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1875]
_cell_length_b [9.9173]
_cell_length_c [10.1646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdC3O11]
_chemical_formula_sum '[Nd4 C12 O44]'
_cell_volume [1062.1427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3233 0.6422 0.1478 1
C C1 4 0.0084 0.1246 0.6337 1
C C2 4 0.4341 0.1501 0.9918 1
C C3 4 0.4519 0.5234 0.9265 1
O O4 4 0.0548 0.0016 0.0418 1
O O5 4 0.0971 0.6429 0.9380 1
O O6 4 0.1066 0.1742 0.3824 1
O O7 4 0.1142 0.1056 0.7030 1
O O8 4 0.1737 0.6624 0.2502 1
O O9 4 0.2058 0.1648 0.4833 1
O O10 4 0.3449 0.5661 0.9241 1
O O11 4 0.3625 0.6578 0.5864 1
O O12 4 0.3675 0.1395 0.8756 1
O O13 4 0.4927 0.1646 0.1114 1
O O14 4 0.4929 0.5144 0.8250 1
] | 0.358 | 0.64 | 0.1637 | 0.3468 |
MP | Zn3CdSe4 | data_[Zn3Cd1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.8600]
_cell_length_b [5.8600]
_cell_length_c [5.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Zn3CdSe4]
_chemical_formula_sum '[Zn3 Cd1 Se4]'
_cell_volume [201.2249]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Se Se2 4 0.2615 0.2615 0.2615 1
] | 0.931 | 0.013 | 0.302 | 0.0188 |
MP | Sr2Pr2PtO6 | data_[Sr6Pr6Pt3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0425]
_cell_length_b [6.0425]
_cell_length_c [17.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr2Pr2PtO6]
_chemical_formula_sum '[Sr6 Pr6 Pt3 O18]'
_cell_volume [569.0937]
_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 0.1646 1
Pr Pr1 6 0.0000 0.0000 0.3585 1
Pt Pt2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0147 0.3720 0.4066 1
] | 0.819 | 0.283 | 0.2799 | 0.2004 |
MP | Ca10Ge16(B2O17)3 | data_[Ca20Ge32B12O102]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [15.2885]
_cell_length_b [26.6868]
_cell_length_c [4.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Ca10Ge16(B2O17)3]
_chemical_formula_sum '[Ca20 Ge32 B12 O102]'
_cell_volume [1951.6132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0070 0.0996 0.5068 1
Ca Ca1 4 0.1157 0.7956 0.5176 1
Ca Ca2 4 0.1390 0.6466 0.5054 1
Ca Ca3 4 0.1463 0.2233 0.5195 1
Ca Ca4 4 0.2443 0.9241 0.5371 1
Ge Ge5 4 0.0092 0.7155 0.0187 1
Ge Ge6 4 0.0411 0.4224 0.0267 1
Ge Ge7 4 0.0806 0.3463 0.5266 1
Ge Ge8 4 0.1073 0.9939 0.0177 1
Ge Ge9 4 0.1468 0.5252 0.0231 1
Ge Ge10 4 0.1885 0.1296 0.0256 1
Ge Ge11 4 0.2149 0.3230 0.0309 1
Ge Ge12 4 0.2153 0.0492 0.5252 1
B B13 4 0.0193 0.1781 0.9888 1
B B14 4 0.1234 0.8810 0.9981 1
B B15 4 0.2007 0.7228 0.0550 1
O O16 4 0.0017 0.3823 0.2958 1
O O17 4 0.0053 0.2281 0.8323 1
O O18 4 0.0181 0.6682 0.7602 1
O O19 4 0.0246 0.1811 0.2803 1
O O20 4 0.0499 0.8540 0.8684 1
O O21 4 0.0567 0.5558 0.8600 1
O O22 4 0.0677 0.2885 0.2933 1
O O23 4 0.1027 0.1586 0.8390 1
O O24 4 0.1065 0.4699 0.1912 1
O O25 4 0.1112 0.0410 0.7544 1
O O26 4 0.1113 0.7183 0.2018 1
O O27 4 0.1115 0.4009 0.7561 1
O O28 4 0.1163 0.9344 0.8515 1
O O29 4 0.1284 0.8820 0.2897 1
O O30 4 0.1443 0.0915 0.2946 1
O O31 4 0.1470 0.3013 0.7579 1
O O32 4 0.1772 0.3639 0.2963 1
O O33 4 0.1845 0.9934 0.2961 1
O O34 4 0.1869 0.5654 0.2916 1
O O35 4 0.2009 0.7224 0.7655 1
O O36 4 0.2030 0.8575 0.8488 1
O O37 4 0.2208 0.5042 0.7576 1
O O38 4 0.2387 0.7697 0.2022 1
O O39 4 0.2453 0.6037 0.7575 1
O O40 4 0.2476 0.1786 0.2002 1
O O41 2 0.0000 0.0000 0.1828 1
] | 3.096 | 0.0 | 0.5557 | 0.0 |
MP | NdP3(H4O5)3 | data_[Nd4P12H48O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9214]
_cell_length_b [11.6174]
_cell_length_c [12.7924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP3(H4O5)3]
_chemical_formula_sum '[Nd4 P12 H48 O60]'
_cell_volume [1321.4909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3132 0.0984 0.3000 1
P P1 4 0.3283 0.6441 0.2762 1
P P2 4 0.4144 0.0945 0.8216 1
P P3 4 0.4627 0.2167 0.0256 1
H H4 4 0.0081 0.0853 0.6302 1
H H5 4 0.0346 0.6642 0.1685 1
H H6 4 0.0530 0.1344 0.4461 1
H H7 4 0.0718 0.5639 0.6591 1
H H8 4 0.0825 0.1873 0.9117 1
H H9 4 0.1435 0.0605 0.9037 1
H H10 4 0.1616 0.1487 0.6236 1
H H11 4 0.1684 0.6364 0.7420 1
H H12 4 0.2321 0.1372 0.0450 1
H H13 4 0.2885 0.0071 0.5043 1
H H14 4 0.3150 0.6195 0.9599 1
H H15 4 0.3832 0.7073 0.0852 1
O O16 4 0.0652 0.1623 0.3733 1
O O17 4 0.0753 0.1084 0.9415 1
O O18 4 0.0871 0.1012 0.5833 1
O O19 4 0.1283 0.5573 0.7292 1
O O20 4 0.1795 0.7036 0.2591 1
O O21 4 0.2832 0.5382 0.9396 1
O O22 4 0.2994 0.5163 0.3222 1
O O23 4 0.3177 0.1937 0.7805 1
O O24 4 0.3216 0.1527 0.0942 1
O O25 4 0.3687 0.7424 0.0133 1
O O26 4 0.3688 0.1811 0.4821 1
O O27 4 0.4179 0.6278 0.1808 1
O O28 4 0.4411 0.7055 0.3582 1
O O29 4 0.4489 0.5638 0.7332 1
O O30 4 0.4538 0.1043 0.9445 1
] | 4.586 | 0.107 | 0.6516 | 0.0978 |
MP | SrBrF | data_[Sr2Br2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2566]
_cell_length_b [4.2566]
_cell_length_c [7.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrBrF]
_chemical_formula_sum '[Sr2 Br2 F2]'
_cell_volume [135.9745]
_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 0.5000 0.8154 1
Br Br1 2 0.0000 0.5000 0.3530 1
F F2 2 0.0000 0.0000 0.0000 1
] | 5.004 | 0.0 | 0.6733 | 0.0 |
MP | In2(SO4)3 | data_[In12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5808]
_cell_length_b [8.5808]
_cell_length_c [23.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In2(SO4)3]
_chemical_formula_sum '[In12 S18 O72]'
_cell_volume [1497.1837]
_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
[
In In0 6 0.0000 0.0000 0.1446 1
In In1 6 0.0000 0.0000 0.3487 1
S S2 18 0.0015 0.2934 0.7497 1
O O3 18 0.0074 0.7931 0.1949 1
O O4 18 0.0443 0.2191 0.0887 1
O O5 18 0.0845 0.2342 0.7052 1
O O6 18 0.0883 0.2367 0.4005 1
] | 3.753 | 0.0 | 0.6021 | 0.0 |
MP | Sr5CdN4 | data_[Sr40Cd8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2135]
_cell_length_b [15.8466]
_cell_length_c [11.2432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr5CdN4]
_chemical_formula_sum '[Sr40 Cd8 N32]'
_cell_volume [1972.3059]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0225 0.1076 0.4975 1
Sr Sr1 4 0.0484 0.5167 0.2318 1
Sr Sr2 4 0.2462 0.6180 0.8132 1
Sr Sr3 4 0.2550 0.1326 0.7388 1
Sr Sr4 4 0.2809 0.5237 0.4942 1
Sr Sr5 4 0.3314 0.6396 0.1832 1
Sr Sr6 4 0.3806 0.1208 0.2722 1
Sr Sr7 2 0.0222 0.7500 0.2361 1
Sr Sr8 2 0.1407 0.2500 0.0503 1
Sr Sr9 2 0.2279 0.2500 0.4305 1
Sr Sr10 2 0.2406 0.7500 0.4768 1
Sr Sr11 2 0.4805 0.2500 0.0052 1
Sr Sr12 2 0.5000 0.0000 0.0000 1
Cd Cd13 4 0.2106 0.0447 0.0041 1
Cd Cd14 2 0.0325 0.7500 0.7258 1
Cd Cd15 2 0.4847 0.2500 0.5916 1
N N16 4 0.1070 0.1331 0.8918 1
N N17 4 0.1327 0.5139 0.6436 1
N N18 4 0.1897 0.6339 0.3400 1
N N19 4 0.1940 0.0948 0.3671 1
N N20 4 0.4188 0.5260 0.7715 1
N N21 4 0.4986 0.5266 0.2263 1
N N22 2 0.1235 0.2500 0.6093 1
N N23 2 0.2972 0.7500 0.9588 1
N N24 2 0.3455 0.2500 0.1629 1
N N25 2 0.4674 0.2500 0.7778 1
] | 0.19 | 0.202 | 0.1042 | 0.1572 |
MP | Nd2EuBeO5 | data_[Nd8Eu4Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6081]
_cell_length_b [6.6091]
_cell_length_c [7.2879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Nd2EuBeO5]
_chemical_formula_sum '[Nd8 Eu4 Be4 O20]'
_cell_volume [462.7904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0236 0.4039 0.7456 1
Nd Nd1 4 0.1729 0.9228 0.5263 1
Eu Eu2 4 0.1751 0.9167 0.9803 1
Be Be3 4 0.0992 0.1911 0.2494 1
O O4 4 0.0096 0.9796 0.2502 1
O O5 4 0.0665 0.3053 0.4398 1
O O6 4 0.0670 0.3110 0.0588 1
O O7 4 0.2229 0.6645 0.2491 1
O O8 4 0.2284 0.6347 0.7504 1
] | 0.367 | 0.012 | 0.1665 | 0.0176 |
MP | Cs2NaMoI6 | data_[Cs8Na4Mo4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0370]
_cell_length_b [12.0370]
_cell_length_c [12.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaMoI6]
_chemical_formula_sum '[Cs8 Na4 Mo4 I24]'
_cell_volume [1744.0368]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2348 1
] | 1.085 | 0.071 | 0.3299 | 0.0714 |
MP | SnH8C2Br3N | data_[Sn8H64C16Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8562]
_cell_length_b [12.9911]
_cell_length_c [13.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SnH8C2Br3N]
_chemical_formula_sum '[Sn8 H64 C16 Br24 N8]'
_cell_volume [2188.6557]
_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
[
Sn Sn0 8 0.2456 0.5094 0.1960 1
H H1 8 0.0253 0.6875 0.6081 1
H H2 8 0.0290 0.7067 0.3748 1
H H3 8 0.0422 0.6395 0.0434 1
H H4 8 0.0584 0.1541 0.5330 1
H H5 8 0.0852 0.1710 0.9750 1
H H6 8 0.0897 0.2366 0.3728 1
H H7 8 0.0993 0.6739 0.8707 1
H H8 8 0.1390 0.7259 0.4573 1
C C9 8 0.0399 0.2259 0.9297 1
C C10 8 0.0728 0.7370 0.9197 1
Br Br11 8 0.0364 0.5172 0.2112 1
Br Br12 8 0.2244 0.0239 0.4938 1
Br Br13 8 0.2341 0.2150 0.1745 1
N N14 8 0.0027 0.6938 0.0002 1
] | 2.93 | 0.062 | 0.5426 | 0.0643 |
MP | GdCuSe2 | data_[Gd4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6747]
_cell_length_b [7.3766]
_cell_length_c [7.1093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdCuSe2]
_chemical_formula_sum '[Gd4 Cu4 Se8]'
_cell_volume [347.7674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1956 0.0449 0.8004 1
Cu Cu1 4 0.4238 0.6578 0.9519 1
Se Se2 4 0.0745 0.7253 0.9979 1
Se Se3 4 0.4029 0.1127 0.2184 1
] | 0.689 | 0.0 | 0.2518 | 0.0 |
MP | KAuC2(SN)2 | data_[K8Au8C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3657]
_cell_length_b [6.1043]
_cell_length_c [18.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAuC2(SN)2]
_chemical_formula_sum '[K8 Au8 C16 S16 N16]'
_cell_volume [1381.2622]
_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 0.1686 0.0215 0.0520 1
Au Au1 4 0.0000 0.1765 0.2500 1
Au Au2 4 0.0000 0.3257 0.7500 1
C C3 8 0.0110 0.4382 0.4116 1
C C4 8 0.2277 0.0557 0.3652 1
S S5 8 0.0062 0.3034 0.8822 1
S S6 8 0.1876 0.1933 0.2806 1
N N7 8 0.0144 0.2581 0.4360 1
N N8 8 0.2401 0.5337 0.5728 1
] | 2.223 | 0.128 | 0.4788 | 0.112 |
MP | SrSO4 | data_[Sr4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2232]
_cell_length_b [7.2232]
_cell_length_c [7.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrSO4]
_chemical_formula_sum '[Sr4 S4 O16]'
_cell_volume [376.8608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1189 0.1189 0.1189 1
] | 3.929 | 0.217 | 0.6134 | 0.1656 |
MP | MnSiO3 | data_[Mn14Si14O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8194]
_cell_length_b [7.7091]
_cell_length_c [16.2650]
_cell_angle_alpha [92.1642]
_cell_angle_beta [96.3932]
_cell_angle_gamma [94.8707]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnSiO3]
_chemical_formula_sum '[Mn14 Si14 O42]'
_cell_volume [845.7294]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0439 0.0676 0.6047 1
Mn Mn1 2 0.0670 0.5308 0.1076 1
Mn Mn2 2 0.1594 0.6117 0.3075 1
Mn Mn3 2 0.1733 0.1467 0.8124 1
Mn Mn4 2 0.2039 0.6902 0.5177 1
Mn Mn5 2 0.2655 0.2397 0.0078 1
Mn Mn6 2 0.3792 0.8542 0.7080 1
Si Si7 2 0.1187 0.2038 0.2540 1
Si Si8 2 0.2180 0.8373 0.9706 1
Si Si9 2 0.2378 0.2868 0.4361 1
Si Si10 2 0.3156 0.9155 0.1638 1
Si Si11 2 0.3226 0.4562 0.6903 1
Si Si12 2 0.4219 0.5420 0.8810 1
Si Si13 2 0.4933 0.8186 0.4103 1
O O14 2 0.0302 0.6951 0.9786 1
O O15 2 0.0557 0.1696 0.4722 1
O O16 2 0.0717 0.3953 0.2251 1
O O17 2 0.0729 0.9239 0.7249 1
O O18 2 0.1377 0.3077 0.6927 1
O O19 2 0.1524 0.7649 0.1900 1
O O20 2 0.1727 0.0184 0.9276 1
O O21 2 0.1782 0.4845 0.4300 1
O O22 2 0.2356 0.1103 0.1830 1
O O23 2 0.2501 0.3876 0.8947 1
O O24 2 0.2564 0.8415 0.4061 1
O O25 2 0.2789 0.2171 0.3414 1
O O26 2 0.2800 0.6213 0.6348 1
O O27 2 0.3320 0.9014 0.0635 1
O O28 2 0.3528 0.0172 0.6033 1
O O29 2 0.3543 0.4787 0.0793 1
O O30 2 0.3818 0.7367 0.9215 1
O O31 2 0.4119 0.5607 0.7793 1
O O32 2 0.4450 0.2637 0.4974 1
O O33 2 0.4632 0.0756 0.7875 1
O O34 2 0.4949 0.6517 0.3408 1
] | 2.606 | 0.009 | 0.5152 | 0.014 |
MP | SrMnP2O7 | data_[Sr4Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4504]
_cell_length_b [8.5248]
_cell_length_c [14.0035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMnP2O7]
_chemical_formula_sum '[Sr4 Mn4 P8 O28]'
_cell_volume [599.8447]
_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 0.4366 0.1701 0.7240 1
Mn Mn1 4 0.0734 0.1457 0.3960 1
P P2 4 0.0909 0.5335 0.3381 1
P P3 4 0.2951 0.7039 0.9798 1
O O4 4 0.0621 0.6087 0.9021 1
O O5 4 0.1820 0.1377 0.8509 1
O O6 4 0.2102 0.6180 0.2682 1
O O7 4 0.2104 0.0531 0.2004 1
O O8 4 0.2249 0.6118 0.4528 1
O O9 4 0.3049 0.6859 0.0905 1
O O10 4 0.4417 0.1673 0.5316 1
] | 3.933 | 0.0 | 0.6136 | 0.0 |
MP | Ba2Mn2ClF7 | data_[Ba4Mn4Cl2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9930]
_cell_length_b [6.0077]
_cell_length_c [9.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2Mn2ClF7]
_chemical_formula_sum '[Ba4 Mn4 Cl2 F14]'
_cell_volume [422.7051]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3100 0.2500 0.5753 1
Ba Ba1 2 0.3406 0.2500 0.0895 1
Mn Mn2 2 0.1737 0.7500 0.7664 1
Mn Mn3 2 0.1834 0.7500 0.3248 1
Cl Cl4 2 0.1149 0.7500 0.0296 1
F F5 4 0.0058 0.0023 0.3327 1
F F6 4 0.3670 0.0036 0.8478 1
F F7 4 0.3754 0.5003 0.3394 1
F F8 2 0.2604 0.7500 0.5677 1
] | 4.028 | 0.011 | 0.6195 | 0.0164 |
MP | C | data_[C42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.5259]
_cell_length_b [2.5259]
_cell_length_c [43.4403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C42]'
_cell_volume [240.0201]
_cell_formula_units_Z [42]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0000 0.0000 0.0178 1
C C1 6 0.0000 0.0000 0.1726 1
C C2 6 0.0000 0.0000 0.2081 1
C C3 6 0.0000 0.0000 0.2681 1
C C4 6 0.0000 0.0000 0.3037 1
C C5 6 0.0000 0.0000 0.4105 1
C C6 6 0.0000 0.0000 0.4466 1
] | 4.423 | 0.146 | 0.6426 | 0.1236 |
MP | Re2P2O11 | data_[Re8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4933]
_cell_length_b [6.4005]
_cell_length_c [7.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Re2P2O11]
_chemical_formula_sum '[Re8 P8 O44]'
_cell_volume [785.9125]
_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
[
Re Re0 4 0.0297 0.7500 0.7578 1
Re Re1 4 0.2136 0.7500 0.0516 1
P P2 4 0.0666 0.2500 0.6411 1
P P3 4 0.2389 0.7500 0.6231 1
O O4 8 0.0325 0.0607 0.7401 1
O O5 8 0.2224 0.0591 0.0277 1
O O6 4 0.0348 0.2500 0.4577 1
O O7 4 0.0593 0.2500 0.1146 1
O O8 4 0.1094 0.7500 0.9339 1
O O9 4 0.1394 0.7500 0.6075 1
O O10 4 0.1659 0.2500 0.6387 1
O O11 4 0.1670 0.7500 0.2470 1
O O12 4 0.2317 0.2500 0.3088 1
] | 0.571 | 0.0 | 0.2235 | 0.0 |
MP | Sn4SF6 | data_[Sn12S3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8552]
_cell_length_b [8.8552]
_cell_length_c [9.8903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sn4SF6]
_chemical_formula_sum '[Sn12 S3 F18]'
_cell_volume [671.6345]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 9 0.1676 0.8295 0.8372 1
Sn Sn1 3 0.0000 0.0000 0.5094 1
S S2 3 0.0000 0.0000 0.0798 1
F F3 9 0.0172 0.2909 0.5933 1
F F4 9 0.1613 0.7079 0.0370 1
] | 2.686 | 0.044 | 0.5222 | 0.0492 |
MP | Ba2Zn3(AsO)2 | data_[Ba4Zn6As4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2245]
_cell_length_b [4.2245]
_cell_length_c [20.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2Zn3(AsO)2]
_chemical_formula_sum '[Ba4 Zn6 As4 O4]'
_cell_volume [359.4701]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.4110 1
Zn Zn1 4 0.0000 0.5000 0.2500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
As As3 4 0.0000 0.0000 0.1749 1
O O4 4 0.0000 0.5000 0.0000 1
] | 0.118 | 0.012 | 0.073 | 0.0176 |
MP | Li2TiCr3O8 | data_[Li2Ti1Cr3O8]
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
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 [5.9175]
_cell_length_b [5.9203]
_cell_length_c [6.0055]
_cell_angle_alpha [90.0686]
_cell_angle_beta [119.3909]
_cell_angle_gamma [119.8512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li2 Ti1 Cr3 O8]'
_cell_volume [150.3689]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.5000 0.0000 1
Cr Cr4 1 0.5000 0.0000 0.0000 1
Cr Cr5 1 0.5000 0.5000 0.0000 1
O O6 2 0.0194 0.7614 0.7874 1
O O7 2 0.0388 0.2670 0.7938 1
O O8 2 0.4717 0.7231 0.1992 1
O O9 2 0.4748 0.2440 0.2161 1
] | 0.683 | 0.083 | 0.2504 | 0.0805 |
MP | Ba6Tb2Ga4O15 | data_[Ba12Tb4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0546]
_cell_length_b [6.0514]
_cell_length_c [18.6943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Tb2Ga4O15]
_chemical_formula_sum '[Ba12 Tb4 Ga8 O30]'
_cell_volume [910.9316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0291 0.2568 0.0900 1
Ba Ba1 4 0.4987 0.2432 0.4215 1
Ba Ba2 2 0.0000 0.2758 0.7500 1
Ba Ba3 2 0.5000 0.3346 0.7500 1
Tb Tb4 4 0.2482 0.2544 0.9100 1
Ga Ga5 4 0.2301 0.2246 0.2657 1
Ga Ga6 4 0.2456 0.2496 0.5589 1
O O7 4 0.0470 0.2379 0.6092 1
O O8 4 0.2344 0.4954 0.0011 1
O O9 4 0.2363 0.0059 0.4951 1
O O10 4 0.2518 0.4487 0.3357 1
O O11 4 0.2753 0.0444 0.8092 1
O O12 4 0.3104 0.3273 0.1816 1
O O13 4 0.4670 0.2437 0.5920 1
O O14 2 0.0000 0.2061 0.2500 1
] | 3.596 | 0.0 | 0.5917 | 0.0 |
MP | KErO2 | data_[K3Er3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4460]
_cell_length_b [3.4460]
_cell_length_c [18.7552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KErO2]
_chemical_formula_sum '[K3 Er3 O6]'
_cell_volume [192.8780]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Er Er1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2279 1
] | 3.961 | 0.0 | 0.6154 | 0.0 |
MP | Ba5Y3F19 | data_[Ba10Y6F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2428]
_cell_length_b [11.6969]
_cell_length_c [11.8385]
_cell_angle_alpha [84.2588]
_cell_angle_beta [69.7371]
_cell_angle_gamma [74.9581]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba5Y3F19]
_chemical_formula_sum '[Ba10 Y6 F38]'
_cell_volume [1034.0149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0518 0.1853 0.6767 1
Ba Ba1 2 0.2586 0.1720 0.2738 1
Ba Ba2 2 0.2701 0.6694 0.8061 1
Ba Ba3 2 0.2815 0.4619 0.4801 1
Ba Ba4 2 0.4291 0.2805 0.8267 1
Y Y5 2 0.1613 0.5168 0.1648 1
Y Y6 2 0.2583 0.9965 0.9874 1
Y Y7 2 0.3357 0.8380 0.5141 1
F F8 2 0.0190 0.3769 0.2126 1
F F9 2 0.0444 0.5578 0.3591 1
F F10 2 0.0717 0.3415 0.8377 1
F F11 2 0.0874 0.8534 0.6666 1
F F12 2 0.1340 0.2886 0.4641 1
F F13 2 0.1993 0.9344 0.1734 1
F F14 2 0.2030 0.1777 0.0515 1
F F15 2 0.2523 0.7964 0.3720 1
F F16 2 0.2602 0.0289 0.4851 1
F F17 2 0.2712 0.4869 0.9700 1
F F18 2 0.2801 0.6636 0.1586 1
F F19 2 0.3179 0.0796 0.8087 1
F F20 2 0.3537 0.6476 0.5620 1
F F21 2 0.3641 0.3919 0.2291 1
F F22 2 0.3878 0.8216 0.9088 1
F F23 2 0.3894 0.2378 0.6081 1
F F24 2 0.4394 0.4643 0.6932 1
F F25 2 0.4585 0.8177 0.6537 1
F F26 1 0.0000 0.0000 0.0000 1
F F27 1 0.5000 0.0000 0.0000 1
] | 6.297 | 0.09 | 0.7313 | 0.0857 |
MP | CsGd(WO4)2 | data_[Cs4Gd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9745]
_cell_length_b [10.8649]
_cell_length_c [7.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsGd(WO4)2]
_chemical_formula_sum '[Cs4 Gd4 W8 O32]'
_cell_volume [694.2146]
_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 0.1981 0.7500 1
Gd Gd1 4 0.0000 0.2241 0.2500 1
W W2 8 0.1919 0.4944 0.2186 1
O O3 8 0.0202 0.3923 0.4668 1
O O4 8 0.1354 0.0819 0.1993 1
O O5 8 0.1847 0.4360 0.9363 1
O O6 8 0.2210 0.1551 0.6279 1
] | 3.097 | 0.0 | 0.5558 | 0.0 |
MP | CsInHgS3 | data_[Cs16In16Hg16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6553]
_cell_length_b [11.6525]
_cell_length_c [22.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsInHgS3]
_chemical_formula_sum '[Cs16 In16 Hg16 S48]'
_cell_volume [3020.8229]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0817 0.3123 0.5772 1
Cs Cs1 8 0.1681 0.0630 0.9229 1
In In2 8 0.0323 0.3123 0.3780 1
In In3 8 0.2183 0.0627 0.1228 1
Hg Hg4 8 0.2473 0.3129 0.2500 1
Hg Hg5 4 0.0000 0.0645 0.2500 1
Hg Hg6 4 0.0000 0.4404 0.7500 1
S S7 8 0.0770 0.1875 0.0565 1
S S8 8 0.1024 0.0677 0.6797 1
S S9 8 0.1124 0.4429 0.1785 1
S S10 8 0.1374 0.3074 0.8200 1
S S11 8 0.1483 0.1818 0.3212 1
S S12 8 0.1738 0.4374 0.4435 1
] | 1.379 | 0.0 | 0.3765 | 0.0 |
MP | Al2O3 | data_[Al6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0347]
_cell_length_b [3.0347]
_cell_length_c [17.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al6 O9]'
_cell_volume [139.6084]
_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
[
Al Al0 3 0.0000 0.0000 0.3068 1
Al Al1 3 0.0000 0.0000 0.8071 1
O O2 3 0.0000 0.0000 0.1935 1
O O3 3 0.0000 0.0000 0.4179 1
O O4 3 0.0000 0.0000 0.9717 1
] | 4.003 | 0.103 | 0.6179 | 0.095 |
MP | H8C2SeS2(BrN2)2 | data_[H32C8Se4S8Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7366]
_cell_length_b [16.7575]
_cell_length_c [9.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C2SeS2(BrN2)2]
_chemical_formula_sum '[H32 C8 Se4 S8 Br8 N16]'
_cell_volume [1207.4302]
_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
[
H H0 4 0.0299 0.6894 0.1994 1
H H1 4 0.0420 0.1134 0.4405 1
H H2 4 0.0642 0.6935 0.0359 1
H H3 4 0.2175 0.6358 0.8069 1
H H4 4 0.2331 0.6133 0.5490 1
H H5 4 0.2541 0.5540 0.9339 1
H H6 4 0.2788 0.5158 0.5114 1
H H7 4 0.3003 0.1319 0.6740 1
C C8 4 0.1923 0.2188 0.5260 1
C C9 4 0.2667 0.5291 0.7233 1
Se Se10 4 0.4174 0.1223 0.1280 1
S S11 4 0.1754 0.1833 0.9466 1
S S12 4 0.3222 0.0706 0.2909 1
Br Br13 4 0.2108 0.7391 0.4390 1
Br Br14 4 0.2448 0.5131 0.1802 1
N N15 4 0.0279 0.1748 0.4260 1
N N16 4 0.2405 0.5756 0.8248 1
N N17 4 0.2525 0.5539 0.5829 1
N N18 4 0.3179 0.1905 0.6490 1
] | 2.556 | 0.112 | 0.5107 | 0.1012 |
MP | LiMnF3 | data_[Li4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.4130]
_cell_length_b [5.4130]
_cell_length_c [9.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [250.2289]
_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 0.3333 0.6667 0.9328 1
Mn Mn1 2 0.0000 0.0000 0.2500 1
Mn Mn2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0072 0.3395 0.1301 1
] | 3.605 | 0.066 | 0.5924 | 0.0675 |
MP | Rb4Hg5Te13 | data_[Rb16Hg20Te52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2603]
_cell_length_b [9.3727]
_cell_length_c [35.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb4Hg5Te13]
_chemical_formula_sum '[Rb16 Hg20 Te52]'
_cell_volume [3413.0854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2256 0.5071 0.4849 1
Rb Rb1 4 0.0830 0.7500 0.1596 1
Rb Rb2 4 0.0879 0.2500 0.2534 1
Hg Hg3 8 0.1277 0.0082 0.3555 1
Hg Hg4 8 0.2091 0.5248 0.5969 1
Hg Hg5 4 0.0559 0.2500 0.6971 1
Te Te6 8 0.0209 0.5056 0.0794 1
Te Te7 8 0.1297 0.5276 0.6753 1
Te Te8 8 0.1666 0.0030 0.8019 1
Te Te9 4 0.0374 0.7500 0.0316 1
Te Te10 4 0.0533 0.7500 0.8552 1
Te Te11 4 0.0695 0.7500 0.5582 1
Te Te12 4 0.1065 0.2500 0.5631 1
Te Te13 4 0.1404 0.7500 0.4037 1
Te Te14 4 0.2052 0.2500 0.4010 1
Te Te15 4 0.2054 0.7500 0.2655 1
] | 0.869 | 0.0 | 0.29 | 0.0 |
MP | NaFePH2(CO3)2 | data_[Na8Fe8P8H16C16O48]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8198]
_cell_length_b [11.1813]
_cell_length_c [10.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaFePH2(CO3)2]
_chemical_formula_sum '[Na8 Fe8 P8 H16 C16 O48]'
_cell_volume [1138.9883]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0849 0.5744 0.1234 1
Fe Fe1 8 0.0843 0.6083 0.6769 1
P P2 8 0.2203 0.5407 0.4014 1
H H3 8 0.1807 0.2448 0.2159 1
H H4 8 0.2247 0.2473 0.9302 1
C C5 8 0.0567 0.7407 0.4064 1
C C6 8 0.2011 0.7046 0.3698 1
O O7 8 0.0194 0.7324 0.5229 1
O O8 8 0.0204 0.2223 0.6847 1
O O9 8 0.1007 0.0147 0.8285 1
O O10 8 0.1403 0.0009 0.3487 1
O O11 8 0.2155 0.5266 0.5496 1
O O12 8 0.2202 0.7318 0.2353 1
] | 3.627 | 0.116 | 0.5938 | 0.104 |
MP | Sr5NbN5 | data_[Sr20Nb4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.5123]
_cell_length_b [18.0301]
_cell_length_c [7.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sr5NbN5]
_chemical_formula_sum '[Sr20 Nb4 N20]'
_cell_volume [861.1893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2007 0.5767 0.5049 1
Sr Sr1 4 0.0000 0.2354 0.7500 1
Sr Sr2 4 0.3208 0.0803 0.7500 1
Sr Sr3 4 0.4650 0.2500 0.0000 1
Nb Nb4 4 0.2292 0.0934 0.2500 1
N N5 8 0.1534 0.1543 0.0306 1
N N6 4 0.0317 0.0109 0.2500 1
N N7 4 0.3520 0.6760 0.7500 1
N N8 4 0.4863 0.5542 0.2500 1
] | 1.247 | 0.0 | 0.3565 | 0.0 |
MP | Hg(AuF4)2 | data_[Hg2Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [5.9256]
_cell_length_b [5.9256]
_cell_length_c [10.6729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [Hg(AuF4)2]
_chemical_formula_sum '[Hg2 Au4 F16]'
_cell_volume [374.7579]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1506 0.3130 0.1281 1
] | 1.574 | 0.0 | 0.4036 | 0.0 |
MP | Na2Zn2O3 | data_[Na4Zn4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9067]
_cell_length_b [5.9659]
_cell_length_c [6.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Zn2O3]
_chemical_formula_sum '[Na4 Zn4 O6]'
_cell_volume [187.2051]
_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 0.1362 0.1549 0.4037 1
Zn Zn1 4 0.3411 0.6216 0.5801 1
O O2 4 0.3578 0.5896 0.2464 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.057 | 0.007 | 0.325 | 0.0115 |
MP | NaCu5Se2Cl3O8 | data_[Na4Cu20Se8Cl12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.0719]
_cell_length_b [6.4945]
_cell_length_c [10.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCu5Se2Cl3O8]
_chemical_formula_sum '[Na4 Cu20 Se8 Cl12 O32]'
_cell_volume [1249.6985]
_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 0.0944 0.7500 0.2359 1
Cu Cu1 8 0.2366 0.0050 0.9594 1
Cu Cu2 4 0.0977 0.2500 0.0003 1
Cu Cu3 4 0.1335 0.2500 0.5025 1
Cu Cu4 4 0.2198 0.2500 0.2189 1
Se Se5 4 0.0692 0.7500 0.9237 1
Se Se6 4 0.1167 0.7500 0.5834 1
Cl Cl7 4 0.0371 0.2500 0.6309 1
Cl Cl8 4 0.0902 0.2500 0.2448 1
Cl Cl9 4 0.2450 0.7500 0.2361 1
O O10 8 0.1260 0.5474 0.9752 1
O O11 8 0.1532 0.5500 0.4894 1
O O12 4 0.0066 0.7500 0.0463 1
O O13 4 0.1714 0.7500 0.7133 1
O O14 4 0.2034 0.2500 0.0403 1
O O15 4 0.2255 0.2500 0.3987 1
] | 0.068 | 0.016 | 0.0479 | 0.0221 |
MP | Ba2InBiS5 | data_[Ba8In4Bi4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2122]
_cell_length_b [18.6349]
_cell_length_c [12.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InBiS5]
_chemical_formula_sum '[Ba8 In4 Bi4 S20]'
_cell_volume [1017.5929]
_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 0.1128 0.6844 1
Ba Ba1 4 0.0000 0.1295 0.3103 1
In In2 4 0.0000 0.4438 0.4443 1
Bi Bi3 4 0.0000 0.2169 0.0219 1
S S4 4 0.0000 0.0453 0.0518 1
S S5 4 0.0000 0.2840 0.6652 1
S S6 4 0.0000 0.3159 0.3693 1
S S7 4 0.0000 0.3571 0.0003 1
S S8 4 0.0000 0.4960 0.7764 1
] | 1.453 | 0.0 | 0.3871 | 0.0 |
MP | LiVBO3 | data_[Li3V3B3O9]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.2072]
_cell_length_b [8.2072]
_cell_length_c [3.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiVBO3]
_chemical_formula_sum '[Li3 V3 B3 O9]'
_cell_volume [185.6290]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.3722 0.3029 0.5000 1
V V1 3 0.0598 0.3551 0.0000 1
B B2 1 0.0000 0.0000 0.5000 1
B B3 1 0.3333 0.6667 0.5000 1
B B4 1 0.6667 0.3333 0.0000 1
O O5 3 0.0872 0.1943 0.5000 1
O O6 3 0.1374 0.5675 0.5000 1
O O7 3 0.4706 0.2358 0.0000 1
] | 1.74 | 0.08 | 0.4248 | 0.0783 |
MP | Rb12Sn2Bi6O | data_[Rb12Sn2Bi6O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [12.7983]
_cell_length_b [12.7983]
_cell_length_c [6.4794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb12Sn2Bi6O]
_chemical_formula_sum '[Rb12 Sn2 Bi6 O1]'
_cell_volume [919.1153]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0932 0.5466 0.7510 1
Rb Rb1 6 0.1101 0.2201 0.7225 1
Sn Sn2 2 0.3333 0.6667 0.2501 1
Bi Bi3 6 0.2052 0.4103 0.2413 1
O O4 1 0.0000 0.0000 0.5000 1
] | 0.079 | 0.032 | 0.0537 | 0.0383 |
MP | SiSnN2 | data_[Si4Sn4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [5.5240]
_cell_length_b [7.5426]
_cell_length_c [4.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [SiSnN2]
_chemical_formula_sum '[Si4 Sn4 N8]'
_cell_volume [207.2920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2500 0.1298 0.7510 1
Sn Sn1 4 0.2500 0.6197 0.7000 1
N N2 4 0.0000 0.0000 0.8732 1
N N3 4 0.2500 0.1596 0.4057 1
] | 0.0 | 0.14 | 0.0 | 0.1198 |
MP | InH5NOF4 | data_[In2H10N2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
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 [5.8878]
_cell_length_b [6.3399]
_cell_length_c [6.8536]
_cell_angle_alpha [69.3996]
_cell_angle_beta [88.6967]
_cell_angle_gamma [79.3726]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InH5NOF4]
_chemical_formula_sum '[In2 H10 N2 O2 F8]'
_cell_volume [235.1154]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.4342 0.5862 0.7230 1
H H1 2 0.0404 0.9352 0.8153 1
H H2 2 0.1057 0.3832 0.2829 1
H H3 2 0.1202 0.1881 0.9709 1
H H4 2 0.2082 0.9045 0.1333 1
H H5 2 0.2436 0.1353 0.4397 1
N N6 2 0.0665 0.0361 0.0659 1
O O7 2 0.2531 0.2680 0.3063 1
F F8 2 0.1379 0.4325 0.7847 1
F F9 2 0.2173 0.9205 0.6349 1
F F10 2 0.3769 0.6807 0.0089 1
F F11 2 0.3846 0.6901 0.3831 1
] | 4.765 | 0.039 | 0.6611 | 0.0447 |
MP | Ho2HfS5 | data_[Ho8Hf4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5396]
_cell_length_b [7.7128]
_cell_length_c [7.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2HfS5]
_chemical_formula_sum '[Ho8 Hf4 S20]'
_cell_volume [644.7661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1793 0.0030 0.9790 1
Hf Hf1 4 0.0058 0.7500 0.4233 1
S S2 8 0.0942 0.0367 0.3390 1
S S3 4 0.0037 0.7500 0.0525 1
S S4 4 0.1812 0.7500 0.6676 1
S S5 4 0.2073 0.2500 0.6898 1
] | 1.217 | 0.016 | 0.3518 | 0.0221 |
MP | Tc4Br7O | data_[Tc16Br28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0525]
_cell_length_b [9.5027]
_cell_length_c [21.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tc4Br7O]
_chemical_formula_sum '[Tc16 Br28 O4]'
_cell_volume [1917.6478]
_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
[
Tc Tc0 4 0.2685 0.0197 0.8961 1
Tc Tc1 4 0.3622 0.5061 0.5302 1
Tc Tc2 4 0.4201 0.6422 0.3892 1
Tc Tc3 4 0.4870 0.1683 0.9769 1
Br Br4 4 0.0650 0.5093 0.2864 1
Br Br5 4 0.1219 0.6019 0.4578 1
Br Br6 4 0.2352 0.2410 0.5038 1
Br Br7 4 0.3312 0.7240 0.7819 1
Br Br8 4 0.3583 0.2412 0.8568 1
Br Br9 4 0.3676 0.6433 0.9480 1
Br Br10 4 0.4045 0.0184 0.1549 1
O O11 4 0.1447 0.5099 0.2243 1
] | 0.131 | 0.601 | 0.079 | 0.3332 |
MP | Ba2ThCu2Se5 | data_[Ba4Th2Cu4Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2843]
_cell_length_b [4.3028]
_cell_length_c [9.8583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2ThCu2Se5]
_chemical_formula_sum '[Ba4 Th2 Cu4 Se10]'
_cell_volume [545.5547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1744 0.0000 0.6936 1
Th Th1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0531 0.5000 0.2912 1
Se Se3 4 0.1171 0.5000 0.9357 1
Se Se4 4 0.1492 0.0000 0.3143 1
Se Se5 2 0.0000 0.5000 0.5000 1
] | 0.755 | 0.0 | 0.2664 | 0.0 |
MP | Pr2MgSe4 | data_[Pr8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7653]
_cell_length_b [8.7653]
_cell_length_c [9.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2MgSe4]
_chemical_formula_sum '[Pr8 Mg4 Se16]'
_cell_volume [710.6913]
_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
[
Pr Pr0 8 0.1293 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0684 0.1988 0.3075 1
] | 1.661 | 0.074 | 0.415 | 0.0737 |
MP | Li2V3FeO8 | data_[Li8V12Fe4O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.4199]
_cell_length_b [8.4199]
_cell_length_c [8.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2V3FeO8]
_chemical_formula_sum '[Li8 V12 Fe4 O32]'
_cell_volume [604.6685]
_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 0.0038 0.2472 0.8771 1
V V1 8 0.1211 0.6261 0.0008 1
V V2 4 0.1314 0.1314 0.5000 1
Fe Fe3 4 0.1255 0.8745 0.7500 1
O O4 8 0.1060 0.6300 0.7641 1
O O5 8 0.1112 0.1410 0.2623 1
O O6 8 0.1180 0.8502 0.9890 1
O O7 8 0.1181 0.3758 0.4833 1
] | 1.236 | 0.029 | 0.3548 | 0.0354 |
MP | CaB2(H6O5)2 | data_[Ca2B4H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0105]
_cell_length_b [6.5879]
_cell_length_c [8.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaB2(H6O5)2]
_chemical_formula_sum '[Ca2 B4 H24 O20]'
_cell_volume [410.4114]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0301 0.2500 1
B B1 4 0.1838 0.2749 0.5680 1
H H2 4 0.0825 0.3405 0.0134 1
H H3 4 0.2158 0.4766 0.2437 1
H H4 4 0.3378 0.1657 0.8029 1
H H5 4 0.3534 0.2328 0.4155 1
H H6 4 0.3672 0.3335 0.0739 1
H H7 4 0.3781 0.0958 0.0958 1
O O8 4 0.0045 0.2255 0.9658 1
O O9 4 0.2258 0.4848 0.6279 1
O O10 4 0.2273 0.2536 0.4002 1
O O11 4 0.2696 0.1158 0.6904 1
O O12 4 0.4226 0.2106 0.0389 1
] | 5.588 | 0.011 | 0.7011 | 0.0164 |
MP | CSN2 | data_[C4S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9479]
_cell_length_b [10.6901]
_cell_length_c [6.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CSN2]
_chemical_formula_sum '[C4 S4 N8]'
_cell_volume [263.6343]
_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
[
C C0 4 0.1164 0.5503 0.5540 1
S S1 4 0.1725 0.1159 0.2991 1
N N2 4 0.1088 0.6517 0.4298 1
N N3 4 0.2989 0.5245 0.7587 1
] | 2.474 | 0.28 | 0.5032 | 0.1988 |
MP | CoAs4F18 | data_[Co2As8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4235]
_cell_length_b [13.1410]
_cell_length_c [10.3458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoAs4F18]
_chemical_formula_sum '[Co2 As8 F36]'
_cell_volume [725.9583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
As As1 4 0.0785 0.2186 0.5612 1
As As2 2 0.5000 0.0000 0.0000 1
As As3 2 0.5000 0.0000 0.5000 1
F F4 4 0.0118 0.1539 0.9584 1
F F5 4 0.0175 0.7445 0.3320 1
F F6 4 0.2103 0.0280 0.2665 1
F F7 4 0.2311 0.0505 0.7905 1
F F8 4 0.3169 0.5324 0.5528 1
F F9 4 0.3211 0.5452 0.0408 1
F F10 4 0.3955 0.2468 0.7424 1
F F11 4 0.4323 0.6190 0.4007 1
F F12 4 0.4895 0.1223 0.5611 1
] | 3.442 | 0.0 | 0.5811 | 0.0 |
MP | Mn(BH4)2 | data_[Mn9B18H72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [10.2800]
_cell_length_b [10.2800]
_cell_length_c [10.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Mn(BH4)2]
_chemical_formula_sum '[Mn9 B18 H72]'
_cell_volume [1004.6896]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.4454 0.0199 0.8778 1
Mn Mn1 3 0.1001 0.2002 0.6667 1
B B2 6 0.0178 0.3790 0.6644 1
B B3 3 0.0673 0.0336 0.5000 1
B B4 3 0.1980 0.3959 0.1667 1
B B5 3 0.4387 0.2194 0.0000 1
B B6 3 0.5319 0.0639 0.6667 1
H H7 6 0.0193 0.4517 0.9291 1
H H8 6 0.0749 0.3130 0.1195 1
H H9 6 0.0804 0.4258 0.7639 1
H H10 6 0.1025 0.0164 0.1826 1
H H11 6 0.1132 0.4076 0.5867 1
H H12 6 0.1478 0.0459 0.5870 1
H H13 6 0.1959 0.4781 0.2485 1
H H14 6 0.3176 0.0734 0.3413 1
H H15 6 0.3586 0.0864 0.0283 1
H H16 6 0.4904 0.1454 0.7140 1
H H17 6 0.4915 0.0577 0.2977 1
H H18 6 0.5246 0.2414 0.9131 1
] | 1.827 | 0.01 | 0.4354 | 0.0152 |
MP | CaZn2(PO5)2 | data_[Ca12Zn24P24O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pca2_1]
_cell_length_a [22.8055]
_cell_length_b [16.6961]
_cell_length_c [6.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CaZn2(PO5)2]
_chemical_formula_sum '[Ca12 Zn24 P24 O120]'
_cell_volume [2557.5290]
_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
[
Ca Ca0 4 0.0450 0.7379 0.7563 1
Ca Ca1 4 0.1208 0.7543 0.2521 1
Ca Ca2 4 0.2114 0.2424 0.7668 1
Zn Zn3 4 0.0803 0.4588 0.1996 1
Zn Zn4 4 0.0830 0.0277 0.3219 1
Zn Zn5 4 0.0844 0.0312 0.8200 1
Zn Zn6 4 0.0857 0.4636 0.7012 1
Zn Zn7 4 0.2458 0.9570 0.3135 1
Zn Zn8 4 0.2488 0.5258 0.6919 1
P P9 4 0.0206 0.8976 0.0645 1
P P10 4 0.0252 0.5995 0.4424 1
P P11 4 0.1434 0.8919 0.5719 1
P P12 4 0.1447 0.5955 0.9524 1
P P13 4 0.1877 0.3908 0.4473 1
P P14 4 0.1911 0.0933 0.0683 1
O O15 4 0.0095 0.3944 0.1434 1
O O16 4 0.0140 0.4038 0.7577 1
O O17 4 0.0152 0.0959 0.3693 1
O O18 4 0.0162 0.0971 0.7560 1
O O19 4 0.0541 0.8172 0.0549 1
O O20 4 0.0613 0.2169 0.0672 1
O O21 4 0.0634 0.2694 0.5023 1
O O22 4 0.0643 0.5210 0.4488 1
O O23 4 0.0648 0.6740 0.4418 1
O O24 4 0.0669 0.9689 0.0679 1
O O25 4 0.0999 0.5221 0.9563 1
O O26 4 0.1010 0.2200 0.5504 1
O O27 4 0.1024 0.2567 0.0007 1
O O28 4 0.1026 0.9690 0.5722 1
O O29 4 0.1048 0.8163 0.5722 1
O O30 4 0.1093 0.6744 0.9585 1
O O31 4 0.1485 0.3931 0.2614 1
O O32 4 0.1533 0.3941 0.6476 1
O O33 4 0.1544 0.0859 0.2585 1
O O34 4 0.1547 0.0971 0.8722 1
O O35 4 0.1769 0.8889 0.3681 1
O O36 4 0.1798 0.5890 0.7576 1
O O37 4 0.1824 0.5932 0.1437 1
O O38 4 0.1838 0.8952 0.7535 1
O O39 4 0.2242 0.3130 0.4550 1
O O40 4 0.2275 0.7194 0.4655 1
O O41 4 0.2281 0.1706 0.0704 1
O O42 4 0.2311 0.4653 0.4413 1
O O43 4 0.2325 0.7637 0.0218 1
O O44 4 0.2333 0.0175 0.0598 1
] | 0.925 | 0.293 | 0.3009 | 0.2053 |
MP | Li3Fe3O8 | data_[Li6Fe6O16]
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 [C2/m]
_cell_length_a [10.0915]
_cell_length_b [5.9346]
_cell_length_c [5.9441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe3O8]
_chemical_formula_sum '[Li6 Fe6 O16]'
_cell_volume [287.4331]
_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 0.1219 0.5000 0.4000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0168 0.2231 0.7456 1
O O5 4 0.2337 0.0000 0.7316 1
O O6 4 0.2500 0.0000 0.1977 1
] | 0.099 | 0.069 | 0.0639 | 0.0698 |
MP | ZnO | data_[Zn12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0555]
_cell_length_b [3.0555]
_cell_length_c [30.4099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn12 O12]'
_cell_volume [245.8692]
_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
[
Zn Zn0 4 0.3333 0.6667 0.4175 1
Zn Zn1 4 0.3333 0.6667 0.8349 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
Zn Zn3 2 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.0000 0.1238 1
O O5 4 0.3333 0.6667 0.2062 1
O O6 4 0.3333 0.6667 0.9587 1
] | 0.543 | 0.173 | 0.2164 | 0.1403 |
MP | LiVOF2 | data_[Li4V4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3296]
_cell_length_b [6.6116]
_cell_length_c [6.6493]
_cell_angle_alpha [84.6575]
_cell_angle_beta [83.1456]
_cell_angle_gamma [83.8664]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVOF2]
_chemical_formula_sum '[Li4 V4 O4 F8]'
_cell_volume [230.5297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1785 0.7821 0.6089 1
Li Li1 2 0.3235 0.3938 0.2183 1
V V2 2 0.2484 0.2562 0.7406 1
V V3 2 0.2522 0.9249 0.0827 1
O O4 2 0.1087 0.9882 0.8076 1
O O5 2 0.3878 0.1940 0.0121 1
F F6 2 0.1164 0.6397 0.1424 1
F F7 2 0.1381 0.2876 0.4628 1
F F8 2 0.3596 0.5365 0.7144 1
F F9 2 0.3910 0.8596 0.3652 1
] | 1.978 | 0.023 | 0.4527 | 0.0295 |
MP | LiV6O13 | data_[Li2V12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7200]
_cell_length_b [11.4647]
_cell_length_c [12.1375]
_cell_angle_alpha [69.5347]
_cell_angle_beta [89.8333]
_cell_angle_gamma [80.6567]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV6O13]
_chemical_formula_sum '[Li2 V12 O26]'
_cell_volume [477.7352]
_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 0.1817 0.6300 0.7643 1
V V1 2 0.0507 0.8966 0.9584 1
V V2 2 0.0734 0.8544 0.2837 1
V V3 2 0.2217 0.5516 0.0740 1
V V4 2 0.2732 0.5068 0.3885 1
V V5 2 0.4284 0.1453 0.5159 1
V V6 2 0.4359 0.1280 0.2308 1
O O7 2 0.0407 0.9186 0.7827 1
O O8 2 0.0409 0.9184 0.1065 1
O O9 2 0.0624 0.8735 0.4415 1
O O10 2 0.1442 0.7105 0.0278 1
O O11 2 0.1568 0.6942 0.3214 1
O O12 2 0.2430 0.4963 0.2444 1
O O13 2 0.2483 0.5062 0.9283 1
O O14 2 0.2506 0.5019 0.5704 1
O O15 2 0.3524 0.3034 0.4494 1
O O16 2 0.3576 0.2850 0.1965 1
O O17 2 0.4446 0.1116 0.0688 1
O O18 2 0.4486 0.1026 0.6953 1
O O19 2 0.4571 0.0861 0.4000 1
] | 0.689 | 0.083 | 0.2518 | 0.0805 |
MP | Na2CaP2O11 | data_[Na8Ca4P8O44]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0665]
_cell_length_b [17.2379]
_cell_length_c [6.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2CaP2O11]
_chemical_formula_sum '[Na8 Ca4 P8 O44]'
_cell_volume [1005.4716]
_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 0.2293 0.0749 0.7822 1
Na Na1 4 0.3526 0.4324 0.3170 1
Ca Ca2 4 0.2571 0.2401 0.4649 1
P P3 4 0.4372 0.2112 0.0499 1
P P4 4 0.4543 0.3711 0.8775 1
O O5 4 0.0787 0.4963 0.5324 1
O O6 4 0.0939 0.2994 0.6282 1
O O7 4 0.1068 0.3422 0.2629 1
O O8 4 0.1081 0.0297 0.0642 1
O O9 4 0.1119 0.1324 0.4332 1
O O10 4 0.3581 0.1806 0.2121 1
O O11 4 0.3770 0.1795 0.8023 1
O O12 4 0.3820 0.3518 0.6274 1
O O13 4 0.4052 0.4473 0.9652 1
O O14 4 0.4070 0.3059 0.0417 1
O O15 4 0.4533 0.0062 0.4709 1
] | 0.232 | 0.555 | 0.1205 | 0.3166 |
MP | Zn2SiGeN4 | data_[Zn4Si2Ge2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4014]
_cell_length_b [5.1531]
_cell_length_c [6.4062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Zn2SiGeN4]
_chemical_formula_sum '[Zn4 Si2 Ge2 N8]'
_cell_volume [178.3094]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0786 0.0045 0.3732 1
Zn Zn1 2 0.4116 0.5054 0.8786 1
Si Si2 2 0.0724 0.0046 0.8792 1
Ge Ge3 2 0.4256 0.5071 0.3699 1
N N4 2 0.0576 0.3473 0.9035 1
N N5 2 0.0920 0.4058 0.3464 1
N N6 2 0.3837 0.9042 0.8607 1
N N7 2 0.4358 0.8692 0.3881 1
] | 2.582 | 0.006 | 0.513 | 0.0101 |
MP | SbH4NCl6 | data_[Sb4H16N4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3374]
_cell_length_b [6.4539]
_cell_length_c [12.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH4NCl6]
_chemical_formula_sum '[Sb4 H16 N4 Cl24]'
_cell_volume [960.7872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2500 0.2500 0.0000 1
H H1 8 0.0021 0.0173 0.3189 1
H H2 8 0.0698 0.2016 0.2616 1
N N3 4 0.0000 0.1086 0.2500 1
Cl Cl4 8 0.0797 0.3867 0.8898 1
Cl Cl5 8 0.1502 0.0561 0.5344 1
Cl Cl6 8 0.2116 0.4130 0.1645 1
] | 1.939 | 0.0 | 0.4483 | 0.0 |
MP | HfScTc2 | data_[Hf2Sc2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3652]
_cell_length_b [11.2747]
_cell_length_c [15.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfScTc2]
_chemical_formula_sum '[Hf2 Sc2 Tc4]'
_cell_volume [1683.5884]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2479 0.5000 0.5000 1
] | 0.091 | 3.767 | 0.0599 | 0.8698 |
MP | BaH5BrO3 | data_[Ba2H10Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6454]
_cell_length_b [4.6454]
_cell_length_c [11.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaH5BrO3]
_chemical_formula_sum '[Ba2 H10 Br2 O6]'
_cell_volume [256.3130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8120 1
H H1 8 0.0000 0.1793 0.3728 1
H H2 2 0.0000 0.5000 0.5101 1
Br Br3 2 0.0000 0.5000 0.0947 1
O O4 4 0.0000 0.0000 0.3233 1
O O5 2 0.0000 0.5000 0.4283 1
] | 4.762 | 0.0 | 0.6609 | 0.0 |
MP | V2CoP2(H4O7)2 | data_[V4Co2P4H16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.3498]
_cell_length_b [6.3498]
_cell_length_c [13.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [V2CoP2(H4O7)2]
_chemical_formula_sum '[V4 Co2 P4 H16 O28]'
_cell_volume [542.9330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.2778 1
Co Co1 2 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1406 0.6730 0.4398 1
O O4 16 0.0212 0.6955 0.3187 1
O O5 8 0.1823 0.2703 0.0000 1
O O6 4 0.0000 0.0000 0.1559 1
] | 2.121 | 0.002 | 0.4682 | 0.0042 |
MP | RbBi | data_[Rb16Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1476]
_cell_length_b [7.6594]
_cell_length_c [14.2247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBi]
_chemical_formula_sum '[Rb16 Bi16]'
_cell_volume [1516.7148]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1248 0.6171 0.6454 1
Rb Rb1 4 0.1482 0.1423 0.4496 1
Rb Rb2 4 0.3434 0.0772 0.8096 1
Rb Rb3 4 0.3958 0.6952 0.0351 1
Bi Bi4 4 0.0706 0.1332 0.6864 1
Bi Bi5 4 0.1033 0.6259 0.3626 1
Bi Bi6 4 0.3983 0.5658 0.7697 1
Bi Bi7 4 0.4269 0.2009 0.1198 1
] | 0.386 | 0.0 | 0.1724 | 0.0 |
MP | Y2MgS4 | data_[Y16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.6776]
_cell_length_b [7.5795]
_cell_length_c [12.8161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Y2MgS4]
_chemical_formula_sum '[Y16 Mg8 S32]'
_cell_volume [1231.4871]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1092 0.8819 0.3147 1
Y Y1 4 0.1276 0.3811 0.6734 1
Y Y2 4 0.1332 0.6283 0.0080 1
Y Y3 4 0.1336 0.1286 0.0088 1
Mg Mg4 4 0.1100 0.3810 0.3089 1
Mg Mg5 4 0.1259 0.8780 0.6788 1
S S6 4 0.0129 0.8776 0.1226 1
S S7 4 0.0207 0.3723 0.1307 1
S S8 4 0.0331 0.3769 0.8694 1
S S9 4 0.0410 0.8722 0.8629 1
S S10 4 0.2125 0.8790 0.4980 1
S S11 4 0.2130 0.3794 0.4804 1
S S12 4 0.2309 0.6305 0.2229 1
S S13 4 0.2326 0.1275 0.2234 1
] | 1.335 | 0.016 | 0.37 | 0.0221 |
MP | Ba2GaAsSe5 | data_[Ba8Ga4As4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7995]
_cell_length_b [9.1450]
_cell_length_c [9.3892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2GaAsSe5]
_chemical_formula_sum '[Ba8 Ga4 As4 Se20]'
_cell_volume [1099.0109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1742 0.5060 0.3677 1
Ga Ga1 4 0.0967 0.2500 0.6643 1
As As2 4 0.0357 0.2500 0.0054 1
Se Se3 8 0.0569 0.0471 0.8301 1
Se Se4 4 0.0120 0.7500 0.5417 1
Se Se5 4 0.2126 0.2500 0.1021 1
Se Se6 4 0.2216 0.7500 0.0991 1
] | 1.87 | 0.0 | 0.4404 | 0.0 |
MP | KPrPCO7 | data_[K2Pr2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7721]
_cell_length_b [7.2341]
_cell_length_c [10.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KPrPCO7]
_chemical_formula_sum '[K2 Pr2 P2 C2 O14]'
_cell_volume [438.2252]
_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 0.2415 0.9478 0.2325 1
Pr Pr1 2 0.2193 0.7810 0.6304 1
P P2 2 0.2846 0.2719 0.5710 1
C C3 2 0.2741 0.7267 0.9142 1
O O4 2 0.0679 0.7258 0.8666 1
O O5 2 0.1610 0.2574 0.4376 1
O O6 2 0.2082 0.4493 0.6415 1
O O7 2 0.2274 0.0994 0.6511 1
O O8 2 0.3055 0.7284 0.0344 1
O O9 2 0.4471 0.7279 0.8374 1
O O10 2 0.4493 0.7822 0.4532 1
] | 0.112 | 0.083 | 0.0702 | 0.0805 |
MP | KAl11O17 | data_[K4Al44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6556]
_cell_length_b [9.7811]
_cell_length_c [22.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KAl11O17]
_chemical_formula_sum '[K4 Al44 O68]'
_cell_volume [1267.2875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1845 0.7500 1
Al Al1 16 0.2484 0.0832 0.6064 1
Al Al2 8 0.0000 0.1667 0.0248 1
Al Al3 8 0.0000 0.1681 0.1753 1
Al Al4 8 0.0000 0.3326 0.6057 1
Al Al5 4 0.0000 0.5000 0.0000 1
O O6 16 0.2357 0.4215 0.5496 1
O O7 16 0.2459 0.2490 0.6447 1
O O8 8 0.0000 0.0020 0.6458 1
O O9 8 0.0000 0.1660 0.5552 1
O O10 8 0.0000 0.3430 0.0494 1
O O11 8 0.0000 0.4998 0.6409 1
O O12 4 0.0000 0.1785 0.2500 1
] | 4.676 | 0.001 | 0.6564 | 0.0024 |
MP | CaPdF6 | data_[Ca3Pd3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3705]
_cell_length_b [5.3705]
_cell_length_c [14.7467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaPdF6]
_chemical_formula_sum '[Ca3 Pd3 F18]'
_cell_volume [368.3443]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0068 0.7089 0.0771 1
] | 2.106 | 0.0 | 0.4666 | 0.0 |
MP | CaAlSiH | data_[Ca1Al1Si1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1433]
_cell_length_b [4.1433]
_cell_length_c [4.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaAlSiH]
_chemical_formula_sum '[Ca1 Al1 Si1 H1]'
_cell_volume [69.8479]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0001 1
Al Al1 1 0.6667 0.3333 0.5429 1
Si Si2 1 0.3333 0.6667 0.4341 1
H H3 1 0.6667 0.3333 0.9162 1
] | 0.369 | 0.005 | 0.1672 | 0.0088 |
MP | Ho2CdS4 | data_[Ho8Cd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9804]
_cell_length_b [8.0078]
_cell_length_c [11.3964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ho2CdS4]
_chemical_formula_sum '[Ho8 Cd4 S16]'
_cell_volume [728.2936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Ho Ho1 4 0.0000 0.2500 0.6282 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
S S3 8 0.0000 0.0162 0.2411 1
S S4 8 0.2336 0.2500 0.0054 1
] | 2.164 | 0.143 | 0.4727 | 0.1217 |
MP | Na6MnSe4 | data_[Na12Mn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4209]
_cell_length_b [9.4209]
_cell_length_c [7.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MnSe4]
_chemical_formula_sum '[Na12 Mn2 Se8]'
_cell_volume [559.1635]
_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 6 0.0621 0.5311 0.8705 1
Na Na1 6 0.1480 0.2959 0.5396 1
Mn Mn2 2 0.3333 0.6667 0.2515 1
Se Se3 6 0.1858 0.3717 0.1432 1
Se Se4 2 0.3333 0.6667 0.6008 1
] | 1.133 | 0.0 | 0.3381 | 0.0 |
MP | Si | data_[Si92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [16.8118]
_cell_length_b [12.8817]
_cell_length_c [10.0342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si92]'
_cell_volume [2173.0567]
_cell_formula_units_Z [92]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1190 0.2126 0.0590 1
Si Si1 16 0.1760 0.3755 0.1265 1
Si Si2 16 0.1921 0.0814 0.5592 1
Si Si3 8 0.0000 0.2481 0.5609 1
Si Si4 8 0.0000 0.4208 0.6311 1
Si Si5 8 0.0708 0.1284 0.2500 1
Si Si6 8 0.1009 0.5000 0.0000 1
Si Si7 8 0.1158 0.0442 0.7500 1
Si Si8 4 0.0000 0.1438 0.7500 1
] | 1.522 | 0.129 | 0.3967 | 0.1127 |
MP | MgAlH4O2F5 | data_[Mg4Al4H16O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1967]
_cell_length_b [10.4151]
_cell_length_c [6.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAlH4O2F5]
_chemical_formula_sum '[Mg4 Al4 H16 O8 F20]'
_cell_volume [496.7278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.2500 0.2500 0.7500 1
H H2 16 0.1081 0.4036 0.3755 1
O O3 8 0.0000 0.0769 0.2905 1
F F4 16 0.2062 0.1260 0.9379 1
F F5 4 0.0000 0.2500 0.6791 1
] | 5.837 | 0.009 | 0.7121 | 0.014 |
MP | BaTbMn2O6 | data_[Ba4Tb4Mn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5826]
_cell_length_b [7.7902]
_cell_length_c [11.1442]
_cell_angle_alpha [89.9983]
_cell_angle_beta [90.1042]
_cell_angle_gamma [90.0009]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaTbMn2O6]
_chemical_formula_sum '[Ba4 Tb4 Mn8 O24]'
_cell_volume [484.6531]
_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 2 0.2523 0.9982 0.1251 1
Ba Ba1 2 0.2529 0.9979 0.6256 1
Tb Tb2 2 0.2217 0.4956 0.6210 1
Tb Tb3 2 0.2701 0.4967 0.1294 1
Mn Mn4 2 0.2489 0.7447 0.3762 1
Mn Mn5 2 0.2490 0.2585 0.8754 1
Mn Mn6 2 0.2505 0.7399 0.8750 1
Mn Mn7 2 0.2507 0.2543 0.3760 1
O O8 2 0.0067 0.6982 0.9995 1
O O9 2 0.0071 0.2890 0.7506 1
O O10 2 0.0086 0.7104 0.7502 1
O O11 2 0.0093 0.2627 0.5032 1
O O12 2 0.2097 0.4996 0.3903 1
O O13 2 0.2374 0.9996 0.8758 1
O O14 2 0.2451 0.9998 0.3729 1
O O15 2 0.3043 0.4994 0.8660 1
O O16 2 0.4822 0.2751 0.2510 1
O O17 2 0.4843 0.7237 0.2535 1
O O18 2 0.4919 0.2702 0.0024 1
O O19 2 0.4926 0.7188 0.5013 1
] | 0.073 | 0.086 | 0.0506 | 0.0827 |
MP | KNa2Tl | data_[K2Na4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.9780]
_cell_length_b [14.2111]
_cell_length_c [20.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KNa2Tl]
_chemical_formula_sum '[K2 Na4 Tl2]'
_cell_volume [3977.8325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.2386 0.5000 0.5000 1
Tl Tl2 2 0.0000 0.5000 0.5000 1
] | 0.471 | 0.754 | 0.1971 | 0.384 |
MP | Li6Ti(BO3)3 | data_[Li24Ti4B12O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0759]
_cell_length_b [16.2412]
_cell_length_c [6.5215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Ti(BO3)3]
_chemical_formula_sum '[Li24 Ti4 B12 O36]'
_cell_volume [723.7387]
_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 0.0676 0.0047 0.6791 1
Li Li1 4 0.1364 0.0544 0.0858 1
Li Li2 4 0.2756 0.2079 0.1372 1
Li Li3 4 0.3049 0.5366 0.9468 1
Li Li4 4 0.4216 0.7067 0.9546 1
Li Li5 4 0.4589 0.0303 0.8299 1
Ti Ti6 4 0.0762 0.6867 0.1615 1
B B7 4 0.0825 0.6386 0.6581 1
B B8 4 0.2816 0.1247 0.4988 1
B B9 4 0.4310 0.6195 0.3113 1
O O10 4 0.0093 0.6713 0.4568 1
O O11 4 0.0987 0.5545 0.6802 1
O O12 4 0.1103 0.0781 0.4605 1
O O13 4 0.1238 0.6927 0.8284 1
O O14 4 0.2492 0.2055 0.4360 1
O O15 4 0.2629 0.5727 0.2305 1
O O16 4 0.3991 0.0820 0.0757 1
O O17 4 0.4073 0.7021 0.2627 1
O O18 4 0.4621 0.0905 0.5826 1
] | 0.041 | 0.101 | 0.0323 | 0.0936 |
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