Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | NaCa3C2O7F3 | data_[Na3Ca9C6O21F9]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.7697]
_cell_length_b [6.7697]
_cell_length_c [15.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [NaCa3C2O7F3]
_chemical_formula_sum '[Na3 Ca9 C6 O21 F9]'
_cell_volume [608.6128]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.2760 0.8333 1
Ca Ca1 6 0.0016 0.6333 0.6707 1
Ca Ca2 3 0.0000 0.6195 0.3333 1
C C3 6 0.2428 0.6764 0.4986 1
O O4 6 0.0764 0.7172 0.4977 1
O O5 6 0.3173 0.6449 0.5729 1
O O6 6 0.3294 0.6642 0.7593 1
O O7 3 0.0000 0.7690 0.8333 1
F F8 6 0.0043 0.2731 0.9820 1
F F9 3 0.0000 0.2777 0.3333 1
] | 0.028 | 0.0239 |
MP | VCuO3 | data_[V6Cu6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0003]
_cell_length_b [5.0003]
_cell_length_c [14.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [VCuO3]
_chemical_formula_sum '[V6 Cu6 O18]'
_cell_volume [308.8050]
_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
[
V V0 6 0.0000 0.0000 0.3528 1
Cu Cu1 6 0.0000 0.0000 0.1404 1
O O2 18 0.0097 0.6395 0.9239 1
] | 0.659 | 0.2449 |
MP | Ag6Mo10O33 | data_[Ag6Mo10O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6884]
_cell_length_b [8.4813]
_cell_length_c [11.5523]
_cell_angle_alpha [86.8501]
_cell_angle_beta [78.1198]
_cell_angle_gamma [76.3631]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag6Mo10O33]
_chemical_formula_sum '[Ag6 Mo10 O33]'
_cell_volume [716.3659]
_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
[
Ag Ag0 2 0.1775 0.5259 0.7654 1
Ag Ag1 2 0.2665 0.4714 0.2217 1
Ag Ag2 2 0.3508 0.9984 0.2468 1
Mo Mo3 2 0.0599 0.7753 0.4986 1
Mo Mo4 2 0.1522 0.1931 0.9813 1
Mo Mo5 2 0.1878 0.0006 0.6807 1
Mo Mo6 2 0.2869 0.8005 0.9785 1
Mo Mo7 2 0.4415 0.2234 0.5016 1
O O8 2 0.0285 0.0033 0.3807 1
O O9 2 0.0319 0.6442 0.6210 1
O O10 2 0.0998 0.6808 0.9963 1
O O11 2 0.1077 0.1625 0.7801 1
O O12 2 0.1584 0.6495 0.3771 1
O O13 2 0.1918 0.1998 0.1257 1
O O14 2 0.1935 0.1722 0.5245 1
O O15 2 0.2145 0.8288 0.7749 1
O O16 2 0.2487 0.3474 0.9056 1
O O17 2 0.2891 0.8294 0.5206 1
O O18 2 0.3148 0.8018 0.1254 1
O O19 2 0.3469 0.0043 0.9233 1
O O20 2 0.3945 0.3738 0.6072 1
O O21 2 0.4169 0.3259 0.3694 1
O O22 2 0.4463 0.0129 0.6214 1
O O23 2 0.4789 0.6585 0.9089 1
O O24 1 0.0000 0.0000 0.0000 1
] | 2.051 | 0.4607 |
MP | Pr2P3H5WO9 | data_[Pr8P12H20W4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3285]
_cell_length_b [8.6759]
_cell_length_c [13.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2P3H5WO9]
_chemical_formula_sum '[Pr8 P12 H20 W4 O36]'
_cell_volume [1027.0642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0810 0.6977 0.9597 1
Pr Pr1 4 0.3143 0.5591 0.7461 1
P P2 4 0.0589 0.0864 0.8269 1
P P3 4 0.2663 0.2155 0.5786 1
P P4 4 0.4404 0.7296 0.0538 1
H H5 4 0.1677 0.1980 0.8255 1
H H6 4 0.2584 0.5926 0.2280 1
H H7 4 0.2647 0.2059 0.9888 1
H H8 4 0.4988 0.0005 0.1778 1
H H9 4 0.4989 0.1260 0.9726 1
W W10 4 0.3768 0.6312 0.3588 1
O O11 4 0.0359 0.6426 0.6089 1
O O12 4 0.0536 0.5629 0.7891 1
O O13 4 0.1555 0.5608 0.3793 1
O O14 4 0.1626 0.0698 0.5385 1
O O15 4 0.1812 0.1818 0.1322 1
O O16 4 0.3206 0.7180 0.5999 1
O O17 4 0.3354 0.6526 0.9463 1
O O18 4 0.4220 0.1405 0.3746 1
O O19 4 0.4399 0.1933 0.6452 1
] | 1.513 | 0.3954 |
MP | Pr10S14O | data_[Pr80S112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.2619]
_cell_length_b [15.2619]
_cell_length_c [20.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Pr10S14O]
_chemical_formula_sum '[Pr80 S112 O8]'
_cell_volume [4711.5461]
_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
[
Pr Pr0 32 0.0063 0.6324 0.3173 1
Pr Pr1 32 0.1279 0.2225 0.1717 1
Pr Pr2 16 0.1347 0.1347 0.7500 1
S S3 32 0.0245 0.1328 0.6282 1
S S4 32 0.0382 0.6792 0.9535 1
S S5 32 0.1571 0.3226 0.7182 1
S S6 16 0.1475 0.7500 0.3750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.811 | 0.4335 |
MP | BaLa2O4 | data_[Ba8La16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5467]
_cell_length_b [10.5467]
_cell_length_c [10.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba8 La16 O32]'
_cell_volume [1173.1345]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
La La1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1066 0.3934 0.1066 1
] | 3.703 | 0.5989 |
MP | Mg30TiSnO32 | data_[Mg30Ti1Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6017]
_cell_length_b [8.6017]
_cell_length_c [8.6262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30TiSnO32]
_chemical_formula_sum '[Mg30 Ti1 Sn1 O32]'
_cell_volume [638.2422]
_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
[
Mg Mg0 8 0.0000 0.2546 0.2549 1
Mg Mg1 8 0.2508 0.5000 0.2513 1
Mg Mg2 4 0.2505 0.2505 0.5000 1
Mg Mg3 4 0.2524 0.2524 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Ti Ti8 1 0.5000 0.5000 0.0000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2496 0.2496 0.2491 1
O O11 4 0.0000 0.2530 0.5000 1
O O12 4 0.0000 0.2699 0.0000 1
O O13 4 0.0000 0.5000 0.2534 1
O O14 4 0.2492 0.5000 0.5000 1
O O15 4 0.2493 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2701 1
O O17 2 0.5000 0.5000 0.2608 1
] | 0.093 | 0.0609 |
MP | BH5NCl | data_[B4H20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.0673]
_cell_length_b [6.1422]
_cell_length_c [8.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BH5NCl]
_chemical_formula_sum '[B4 H20 N4 Cl4]'
_cell_volume [376.3770]
_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
[
B B0 4 0.0000 0.1462 0.5206 1
H H1 8 0.1176 0.1291 0.8895 1
H H2 8 0.1439 0.1739 0.5930 1
H H3 4 0.0000 0.2047 0.0451 1
N N4 4 0.0000 0.0959 0.9551 1
Cl Cl5 4 0.0000 0.3393 0.3490 1
] | 5.412 | 0.693 |
MP | RbSm(MoO4)2 | data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9091]
_cell_length_b [10.6657]
_cell_length_c [7.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSm(MoO4)2]
_chemical_formula_sum '[Rb4 Sm4 Mo8 O32]'
_cell_volume [687.6449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1993 0.7500 1
Sm Sm1 4 0.0000 0.2297 0.2500 1
Mo Mo2 8 0.1949 0.4990 0.7378 1
O O3 8 0.0245 0.3932 0.4729 1
O O4 8 0.1294 0.0777 0.1918 1
O O5 8 0.1901 0.4259 0.9371 1
O O6 8 0.2281 0.1561 0.6290 1
] | 3.278 | 0.5694 |
MP | LiPd2Au | data_[Li4Pd8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3248]
_cell_length_b [6.3248]
_cell_length_c [6.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiPd2Au]
_chemical_formula_sum '[Li4 Pd8 Au4]'
_cell_volume [253.0128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Pd Pd1 8 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.0 | 0.0 |
MP | Cs2LaTa6(Br5O)3 | data_[Cs4La2Ta12Br30O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.6605]
_cell_length_b [9.6605]
_cell_length_c [18.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cs2LaTa6(Br5O)3]
_chemical_formula_sum '[Cs4 La2 Ta12 Br30 O6]'
_cell_volume [1512.7458]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.5448 1
La La1 2 0.3333 0.6667 0.2500 1
Ta Ta2 12 0.0166 0.1883 0.3119 1
Br Br3 12 0.0185 0.2209 0.5905 1
Br Br4 12 0.0751 0.4689 0.3795 1
Br Br5 6 0.2128 0.7872 0.7500 1
O O6 6 0.1799 0.3598 0.2500 1
] | 0.884 | 0.293 |
MP | BP3(PbO4)3 | data_[B8P24Pb24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0933]
_cell_length_b [21.8928]
_cell_length_c [14.2359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BP3(PbO4)3]
_chemical_formula_sum '[B8 P24 Pb24 O96]'
_cell_volume [2210.7277]
_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
[
B B0 8 0.2148 0.1656 0.5051 1
P P1 8 0.0150 0.7400 0.5879 1
P P2 8 0.0361 0.0812 0.6207 1
P P3 8 0.1167 0.5915 0.3692 1
Pb Pb4 8 0.0087 0.7463 0.8182 1
Pb Pb5 8 0.0793 0.0576 0.8626 1
Pb Pb6 8 0.1511 0.5765 0.1274 1
O O7 8 0.0248 0.6413 0.3084 1
O O8 8 0.0287 0.0605 0.0652 1
O O9 8 0.0697 0.5953 0.7870 1
O O10 8 0.0742 0.2142 0.4837 1
O O11 8 0.0925 0.6906 0.5163 1
O O12 8 0.1127 0.5684 0.9562 1
O O13 8 0.1328 0.2127 0.8456 1
O O14 8 0.1519 0.1419 0.5962 1
O O15 8 0.1733 0.7303 0.1454 1
O O16 8 0.1852 0.0305 0.6305 1
O O17 8 0.2123 0.5416 0.3079 1
O O18 8 0.2150 0.1198 0.4303 1
] | 3.963 | 0.6155 |
MP | Li4MnOF5 | data_[Li24Mn6O6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8861]
_cell_length_b [10.2824]
_cell_length_c [12.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4MnOF5]
_chemical_formula_sum '[Li24 Mn6 O6 F30]'
_cell_volume [780.7783]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3271 0.3254 0.6730 1
Li Li1 4 0.3342 0.3339 0.3745 1
Li Li2 4 0.4940 0.1607 0.5151 1
Li Li3 4 0.4963 0.1639 0.2116 1
Li Li4 2 0.0054 0.0000 0.2080 1
Li Li5 2 0.0110 0.0000 0.5139 1
Li Li6 2 0.3515 0.0000 0.6739 1
Li Li7 2 0.4998 0.5000 0.8295 1
Mn Mn8 4 0.3347 0.3332 0.0195 1
Mn Mn9 2 0.3367 0.0000 0.0193 1
O O10 4 0.4948 0.1667 0.0291 1
O O11 2 0.4951 0.5000 0.0377 1
F F12 4 0.0013 0.3327 0.6729 1
F F13 4 0.0235 0.3092 0.3510 1
F F14 4 0.3291 0.3292 0.1725 1
F F15 4 0.3368 0.3361 0.5194 1
F F16 4 0.3481 0.6525 0.8763 1
F F17 2 0.3064 0.0000 0.8761 1
F F18 2 0.3302 0.0000 0.5225 1
F F19 2 0.3408 0.0000 0.1734 1
F F20 2 0.4512 0.5000 0.3476 1
F F21 2 0.4992 0.5000 0.6871 1
] | 0.132 | 0.0795 |
MP | Lu2GeO5 | data_[Lu8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1804]
_cell_length_b [6.8699]
_cell_length_c [6.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu2GeO5]
_chemical_formula_sum '[Lu8 Ge4 O20]'
_cell_volume [409.6013]
_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
[
Lu Lu0 4 0.0292 0.1260 0.7272 1
Lu Lu1 4 0.3537 0.1398 0.5122 1
Ge Ge2 4 0.3015 0.5978 0.5104 1
O O3 4 0.1055 0.6433 0.4884 1
O O4 4 0.1071 0.1154 0.4198 1
O O5 4 0.2788 0.0784 0.8023 1
O O6 4 0.3804 0.0756 0.1948 1
O O7 4 0.3977 0.6883 0.9879 1
] | 3.897 | 0.6114 |
MP | K3CeCl6 | data_[K12Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4573]
_cell_length_b [11.4573]
_cell_length_c [11.4573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3CeCl6]
_chemical_formula_sum '[K12 Ce4 Cl24]'
_cell_volume [1503.9816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2391 1
] | 0.359 | 0.164 |
MP | TiBr4 | data_[Ti8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.3434]
_cell_length_b [12.3434]
_cell_length_c [12.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiBr4]
_chemical_formula_sum '[Ti8 Br32]'
_cell_volume [1880.6240]
_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
[
Ti Ti0 8 0.1310 0.1310 0.1310 1
Br Br1 24 0.0190 0.2402 0.0241 1
Br Br2 8 0.2403 0.2403 0.2403 1
] | 2.498 | 0.5054 |
MP | Li(Fe2O3)4 | data_[Li2Fe16O24]
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 [P-1]
_cell_length_a [6.0373]
_cell_length_b [6.0419]
_cell_length_c [13.4497]
_cell_angle_alpha [77.3786]
_cell_angle_beta [77.0567]
_cell_angle_gamma [89.9302]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li(Fe2O3)4]
_chemical_formula_sum '[Li2 Fe16 O24]'
_cell_volume [465.9888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Fe Fe2 2 0.0438 0.3009 0.4171 1
Fe Fe3 2 0.1580 0.1702 0.1654 1
Fe Fe4 2 0.1581 0.6682 0.1653 1
Fe Fe5 2 0.1723 0.1597 0.6624 1
Fe Fe6 2 0.2971 0.0380 0.9201 1
Fe Fe7 2 0.3333 0.8409 0.3372 1
Fe Fe8 2 0.3772 0.6259 0.7487 1
Fe Fe9 1 0.5000 0.5000 0.0000 1
Fe Fe10 1 0.5000 0.5000 0.5000 1
O O11 2 0.0666 0.5820 0.8321 1
O O12 2 0.0684 0.0798 0.8360 1
O O13 2 0.0956 0.6049 0.3241 1
O O14 2 0.0970 0.0840 0.3259 1
O O15 2 0.2574 0.2576 0.0064 1
O O16 2 0.2576 0.7380 0.0061 1
O O17 2 0.2591 0.2649 0.5007 1
O O18 2 0.2615 0.7434 0.4945 1
O O19 2 0.3941 0.9151 0.1717 1
O O20 2 0.4022 0.4222 0.1597 1
O O21 2 0.4241 0.9270 0.6701 1
O O22 2 0.4292 0.4069 0.6619 1
] | 0.914 | 0.2988 |
MP | In2S3 | data_[In32S48]
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
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.7664]
_cell_length_b [7.7664]
_cell_length_c [32.8747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [In2S3]
_chemical_formula_sum '[In32 S48]'
_cell_volume [1982.9083]
_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
[
In In0 16 0.0000 0.2318 0.2928 1
In In1 8 0.0000 0.0000 0.1702 1
In In2 8 0.0000 0.2500 0.6250 1
S S3 16 0.0000 0.2275 0.0380 1
S S4 16 0.0000 0.2370 0.7028 1
S S5 16 0.0000 0.2423 0.3743 1
] | 0.886 | 0.2934 |
MP | Ba2Ti(GeO4)2 | data_[Ba4Ti2Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.8484]
_cell_length_b [8.8484]
_cell_length_c [5.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2Ti(GeO4)2]
_chemical_formula_sum '[Ba4 Ti2 Ge4 O16]'
_cell_volume [429.6159]
_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 0.1719 0.6719 0.0155 1
Ti Ti1 2 0.0000 0.0000 0.4536 1
Ge Ge2 4 0.1323 0.3677 0.4915 1
O O3 8 0.0809 0.1985 0.3413 1
O O4 4 0.1281 0.3719 0.8063 1
O O5 2 0.0000 0.0000 0.7636 1
O O6 2 0.0000 0.5000 0.3540 1
] | 3.713 | 0.5995 |
MP | Ba2CaFe2CuF14 | data_[Ba8Ca4Fe8Cu4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0712]
_cell_length_b [5.4478]
_cell_length_c [15.0644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaFe2CuF14]
_chemical_formula_sum '[Ba8 Ca4 Fe8 Cu4 F56]'
_cell_volume [1154.3636]
_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 0.1880 0.0688 0.1226 1
Ca Ca1 4 0.0000 0.4199 0.7500 1
Fe Fe2 8 0.1213 0.0263 0.3752 1
Cu Cu3 4 0.0000 0.5000 0.0000 1
F F4 8 0.0080 0.0766 0.6561 1
F F5 8 0.0520 0.4374 0.1155 1
F F6 8 0.0837 0.2140 0.4806 1
F F7 8 0.1196 0.2959 0.2898 1
F F8 8 0.1392 0.2601 0.9546 1
F F9 8 0.1606 0.1987 0.7777 1
F F10 8 0.2471 0.4076 0.5968 1
] | 1.515 | 0.3957 |
MP | CsRe3(Se2Br)2 | data_[Cs4Re12Se16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6826]
_cell_length_b [19.3472]
_cell_length_c [10.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe3(Se2Br)2]
_chemical_formula_sum '[Cs4 Re12 Se16 Br8]'
_cell_volume [1210.9466]
_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 0.0425 0.6901 0.0477 1
Re Re1 4 0.1409 0.0785 0.1083 1
Re Re2 4 0.1714 0.5591 0.6517 1
Re Re3 4 0.2141 0.5047 0.4296 1
Se Se4 4 0.0953 0.0227 0.3190 1
Se Se5 4 0.1787 0.1250 0.8887 1
Se Se6 4 0.2369 0.6344 0.4708 1
Se Se7 4 0.4891 0.5149 0.3031 1
Br Br8 4 0.3213 0.1909 0.2497 1
Br Br9 4 0.3986 0.6423 0.8587 1
] | 1.423 | 0.3829 |
MP | LiCr(SiO3)2 | data_[Li3Cr3Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [7.0191]
_cell_length_b [7.3377]
_cell_length_c [7.4071]
_cell_angle_alpha [80.9259]
_cell_angle_beta [61.8380]
_cell_angle_gamma [77.2904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr(SiO3)2]
_chemical_formula_sum '[Li3 Cr3 Si6 O18]'
_cell_volume [327.4480]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4106 0.2031 0.2558 1
Li Li1 1 0.5000 0.5000 0.5000 1
Cr Cr2 2 0.0528 0.7716 0.7500 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
Si Si4 2 0.2041 0.6058 0.0250 1
Si Si5 2 0.2438 0.1612 0.7165 1
Si Si6 2 0.3137 0.8352 0.2535 1
O O7 2 0.0251 0.2367 0.9365 1
O O8 2 0.1390 0.4344 0.2020 1
O O9 2 0.1739 0.7044 0.4573 1
O O10 2 0.2031 0.0491 0.2419 1
O O11 2 0.2428 0.3110 0.5300 1
O O12 2 0.2500 0.9477 0.6866 1
O O13 2 0.2895 0.5712 0.7883 1
O O14 2 0.3681 0.7182 0.0527 1
O O15 2 0.4511 0.1636 0.7579 1
] | 3.154 | 0.5601 |
MP | Li2TiFeO4 | data_[Li8Ti4Fe4O16]
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
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 [10.4226]
_cell_length_b [5.9787]
_cell_length_c [5.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li8 Ti4 Fe4 O16]'
_cell_volume [308.1098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2532 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Ti Ti3 4 0.2460 0.5000 0.9759 1
Fe Fe4 4 0.2500 0.2500 0.5000 1
O O5 8 0.1333 0.2548 0.7761 1
O O6 4 0.1309 0.0000 0.2195 1
O O7 4 0.1427 0.5000 0.2449 1
] | 1.34 | 0.3707 |
MP | VXe2F17 | data_[V4Xe8F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1634]
_cell_length_b [9.0204]
_cell_length_c [18.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VXe2F17]
_chemical_formula_sum '[V4 Xe8 F68]'
_cell_volume [1341.1164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2273 0.1584 0.4786 1
Xe Xe1 4 0.1158 0.7187 0.3789 1
Xe Xe2 4 0.4058 0.6984 0.1569 1
F F3 4 0.0185 0.5825 0.2840 1
F F4 4 0.0194 0.5714 0.4257 1
F F5 4 0.0467 0.1576 0.4934 1
F F6 4 0.1093 0.1943 0.6795 1
F F7 4 0.1258 0.2408 0.8856 1
F F8 4 0.1433 0.5222 0.9160 1
F F9 4 0.1890 0.6785 0.8047 1
F F10 4 0.2484 0.6435 0.6497 1
F F11 4 0.2798 0.7455 0.5207 1
F F12 4 0.2802 0.5685 0.1969 1
F F13 4 0.3084 0.5862 0.4071 1
F F14 4 0.3087 0.1836 0.0411 1
F F15 4 0.3282 0.0341 0.5721 1
F F16 4 0.3974 0.0650 0.2992 1
F F17 4 0.4061 0.1341 0.4640 1
F F18 4 0.4477 0.1440 0.8487 1
F F19 4 0.4895 0.2412 0.7261 1
] | 2.444 | 0.5003 |
MP | Li3SbS3 | data_[Li12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9990]
_cell_length_b [6.8464]
_cell_length_c [10.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li12 Sb4 S12]'
_cell_volume [556.3292]
_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 0.0560 0.9592 0.7245 1
Li Li1 4 0.0887 0.6549 0.1827 1
Li Li2 4 0.2395 0.6257 0.8854 1
Sb Sb3 4 0.2346 0.6054 0.5003 1
S S4 4 0.0350 0.8622 0.9913 1
S S5 4 0.1622 0.3051 0.1836 1
S S6 4 0.1789 0.2967 0.8065 1
] | 2.402 | 0.4964 |
MP | Sr3TeO6 | data_[Sr24Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8729]
_cell_length_b [11.9094]
_cell_length_c [11.9169]
_cell_angle_alpha [119.8877]
_cell_angle_beta [90.2544]
_cell_angle_gamma [119.6110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3TeO6]
_chemical_formula_sum '[Sr24 Te8 O48]'
_cell_volume [1197.8447]
_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 2 0.0812 0.2435 0.3721 1
Sr Sr1 2 0.1154 0.7279 0.3693 1
Sr Sr2 2 0.1299 0.2857 0.9229 1
Sr Sr3 2 0.1377 0.7250 0.8660 1
Sr Sr4 2 0.2151 0.9968 0.2677 1
Sr Sr5 2 0.2741 0.4669 0.7342 1
Sr Sr6 2 0.2748 0.0546 0.7778 1
Sr Sr7 2 0.2772 0.4976 0.2796 1
Sr Sr8 2 0.3533 0.7414 0.1186 1
Sr Sr9 2 0.3628 0.2065 0.1281 1
Sr Sr10 2 0.3769 0.7682 0.6489 1
Sr Sr11 2 0.3827 0.2239 0.6091 1
Te Te12 1 0.0000 0.0000 0.0000 1
Te Te13 1 0.0000 0.0000 0.5000 1
Te Te14 1 0.0000 0.5000 0.0000 1
Te Te15 1 0.0000 0.5000 0.5000 1
Te Te16 1 0.5000 0.0000 0.0000 1
Te Te17 1 0.5000 0.0000 0.5000 1
Te Te18 1 0.5000 0.5000 0.0000 1
Te Te19 1 0.5000 0.5000 0.5000 1
O O20 2 0.0077 0.1508 0.6801 1
O O21 2 0.0860 0.4616 0.3605 1
O O22 2 0.0903 0.0224 0.8686 1
O O23 2 0.1035 0.9309 0.0418 1
O O24 2 0.1078 0.4797 0.6080 1
O O25 2 0.1099 0.5053 0.1292 1
O O26 2 0.1143 0.9626 0.5760 1
O O27 2 0.1154 0.7258 0.1056 1
O O28 2 0.1285 0.5004 0.8933 1
O O29 2 0.1385 0.7300 0.6057 1
O O30 2 0.1481 0.2172 0.1463 1
O O31 2 0.1655 0.1724 0.5054 1
O O32 2 0.3278 0.4835 0.4891 1
O O33 2 0.3351 0.3369 0.8316 1
O O34 2 0.3403 0.9603 0.3968 1
O O35 2 0.3581 0.9842 0.8991 1
O O36 2 0.3786 0.5235 0.1085 1
O O37 2 0.3925 0.7659 0.8744 1
O O38 2 0.3943 0.7802 0.4400 1
O O39 2 0.3981 0.9878 0.1276 1
O O40 2 0.4065 0.2688 0.3787 1
O O41 2 0.4414 0.0593 0.6612 1
O O42 2 0.4801 0.3311 0.0081 1
O O43 2 0.4980 0.4970 0.6651 1
] | 2.923 | 0.5421 |
MP | Cu4IBr3 | data_[Cu12I3Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8806]
_cell_length_b [3.8806]
_cell_length_c [37.6871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cu4IBr3]
_chemical_formula_sum '[Cu12 I3 Br9]'
_cell_volume [491.4902]
_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
[
Cu Cu0 6 0.0000 0.0000 0.1240 1
Cu Cu1 6 0.0000 0.0000 0.3749 1
I I2 3 -0.0000 -0.0000 0.5000 1
Br Br3 6 0.0000 0.0000 0.2519 1
Br Br4 3 0.0000 0.0000 0.0000 1
] | 0.047 | 0.0359 |
MP | HfSe2 | data_[Hf1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7735]
_cell_length_b [3.7735]
_cell_length_c [6.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfSe2]
_chemical_formula_sum '[Hf1 Se2]'
_cell_volume [85.4416]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2273 1
] | 0.534 | 0.2141 |
MP | Li9Cr2(H9O7)3 | data_[Li18Cr4H54O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3993]
_cell_length_b [10.8261]
_cell_length_c [10.9464]
_cell_angle_alpha [73.7581]
_cell_angle_beta [87.8089]
_cell_angle_gamma [68.6542]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9Cr2(H9O7)3]
_chemical_formula_sum '[Li18 Cr4 H54 O42]'
_cell_volume [887.8436]
_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 0.0172 0.4103 0.6273 1
Li Li1 2 0.1990 0.3206 0.8590 1
Li Li2 2 0.2018 0.3315 0.3641 1
Li Li3 2 0.4130 0.0324 0.8639 1
Li Li4 2 0.4160 0.7763 0.6174 1
Li Li5 2 0.4201 0.5141 0.8799 1
Li Li6 2 0.4270 0.0261 0.3631 1
Li Li7 2 0.4346 0.5104 0.3673 1
Li Li8 2 0.4358 0.7770 0.1173 1
Cr Cr9 2 0.4008 0.2779 0.6218 1
Cr Cr10 2 0.4114 0.2732 0.1266 1
H H11 2 0.0199 0.0766 0.1992 1
H H12 2 0.0216 0.0493 0.7084 1
H H13 2 0.0339 0.7515 0.9686 1
H H14 2 0.0388 0.4731 0.1847 1
H H15 2 0.0389 0.7981 0.4395 1
H H16 2 0.0683 0.7258 0.5902 1
H H17 2 0.1116 0.5829 0.0285 1
H H18 2 0.1201 0.6086 0.7465 1
H H19 2 0.1211 0.0281 0.0386 1
H H20 2 0.1274 0.6779 0.1747 1
H H21 2 0.1308 0.4049 0.0102 1
H H22 2 0.1379 0.0583 0.4940 1
H H23 2 0.1507 0.7385 0.7830 1
H H24 2 0.1512 0.7606 0.2693 1
H H25 2 0.1536 0.9381 0.9425 1
H H26 2 0.1549 0.2084 0.1975 1
H H27 2 0.1626 0.9430 0.4270 1
H H28 2 0.1884 0.1575 0.7072 1
H H29 2 0.2027 0.5256 0.5226 1
H H30 2 0.2899 0.8864 0.7822 1
H H31 2 0.2944 0.1433 0.5177 1
H H32 2 0.3058 0.4687 0.7245 1
H H33 2 0.3069 0.7132 0.9599 1
H H34 2 0.3079 0.9010 0.2678 1
H H35 2 0.3119 0.7121 0.4494 1
H H36 2 0.3208 0.4780 0.2054 1
H H37 2 0.3251 0.1102 0.0431 1
O O38 2 0.0088 0.2552 0.4852 1
O O39 2 0.0207 0.6727 0.0406 1
O O40 2 0.0264 0.5208 0.7403 1
O O41 2 0.0747 0.8623 0.8646 1
O O42 2 0.0950 0.8894 0.3253 1
O O43 2 0.1931 0.6662 0.2536 1
O O44 2 0.2008 0.6673 0.7365 1
O O45 2 0.2078 0.4411 0.5043 1
O O46 2 0.2140 0.9718 0.9971 1
O O47 2 0.2195 0.9667 0.4925 1
O O48 2 0.2217 0.2251 0.7310 1
O O49 2 0.2231 0.4392 0.0145 1
O O50 2 0.2528 0.2056 0.2446 1
O O51 2 0.3985 0.1606 0.0054 1
O O52 2 0.3996 0.1623 0.5049 1
O O53 2 0.4018 0.8906 0.7581 1
O O54 2 0.4133 0.3890 0.7409 1
O O55 2 0.4173 0.3919 0.2414 1
O O56 2 0.4263 0.6590 0.9907 1
O O57 2 0.4279 0.6599 0.4884 1
O O58 2 0.4283 0.8867 0.2517 1
] | 3.843 | 0.6079 |
MP | Ca4Sn3S10 | data_[Ca8Sn6S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1648]
_cell_length_b [6.7934]
_cell_length_c [16.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca4Sn3S10]
_chemical_formula_sum '[Ca8 Sn6 S20]'
_cell_volume [810.7810]
_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 0.0305 0.4856 0.4078 1
Ca Ca1 2 0.2272 0.0348 0.1386 1
Ca Ca2 2 0.2711 0.9750 0.8572 1
Ca Ca3 2 0.4716 0.5095 0.5945 1
Sn Sn4 2 0.1092 0.5031 0.7117 1
Sn Sn5 2 0.2499 0.5040 0.9999 1
Sn Sn6 2 0.3893 0.4998 0.2892 1
S S7 2 0.0405 0.8140 0.9628 1
S S8 2 0.0587 0.3147 0.2474 1
S S9 2 0.0868 0.6087 0.5688 1
S S10 2 0.1287 0.3683 0.8559 1
S S11 2 0.2025 0.8024 0.3319 1
S S12 2 0.2915 0.1885 0.6769 1
S S13 2 0.3674 0.6363 0.1441 1
S S14 2 0.4198 0.3894 0.4322 1
S S15 2 0.4437 0.6866 0.7548 1
S S16 2 0.4462 0.1791 0.0289 1
] | 0.944 | 0.3045 |
MP | KEr(SO5)2 | data_[K4Er4S8O40]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9824]
_cell_length_b [8.1570]
_cell_length_c [10.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KEr(SO5)2]
_chemical_formula_sum '[K4 Er4 S8 O40]'
_cell_volume [893.9450]
_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 0.1329 0.2321 0.5906 1
Er Er1 4 0.3175 0.7362 0.5326 1
S S2 4 0.1167 0.7266 0.7064 1
S S3 4 0.4686 0.1495 0.1894 1
O O4 4 0.0175 0.2155 0.8210 1
O O5 4 0.1582 0.7233 0.8566 1
O O6 4 0.1653 0.6215 0.1490 1
O O7 4 0.1789 0.5872 0.6455 1
O O8 4 0.2904 0.0291 0.9498 1
O O9 4 0.2923 0.0120 0.4648 1
O O10 4 0.3591 0.2322 0.2196 1
O O11 4 0.4365 0.5179 0.6279 1
O O12 4 0.4403 0.6178 0.1883 1
O O13 4 0.4688 0.7451 0.4066 1
] | 0.234 | 0.1213 |
MP | MnFe2Pb8F24 | data_[Mn2Fe4Pb16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5696]
_cell_length_b [5.7334]
_cell_length_c [20.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnFe2Pb8F24]
_chemical_formula_sum '[Mn2 Fe4 Pb16 F48]'
_cell_volume [1085.8469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2508 0.5018 0.9529 1
Pb Pb2 4 0.0978 0.5020 0.3207 1
Pb Pb3 4 0.1754 0.0296 0.6314 1
Pb Pb4 4 0.3572 0.5285 0.7743 1
Pb Pb5 4 0.4408 0.0001 0.0885 1
F F6 4 0.1069 0.6825 0.9856 1
F F7 4 0.1251 0.7416 0.2246 1
F F8 4 0.1264 0.2175 0.9473 1
F F9 4 0.1320 0.2439 0.2285 1
F F10 4 0.1369 0.5741 0.8598 1
F F11 4 0.1449 0.0575 0.0946 1
F F12 4 0.3393 0.0741 0.5471 1
F F13 4 0.3546 0.5633 0.3206 1
F F14 4 0.3664 0.7137 0.4575 1
F F15 4 0.3773 0.1789 0.4109 1
F F16 4 0.3910 0.7480 0.1790 1
F F17 4 0.3912 0.2400 0.6837 1
] | 2.188 | 0.4752 |
MP | CuH16PtC4N4O11 | data_[Cu2H32Pt2C8N8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.0384]
_cell_length_b [6.9758]
_cell_length_c [7.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuH16PtC4N4O11]
_chemical_formula_sum '[Cu2 H32 Pt2 C8 N8 O22]'
_cell_volume [797.6510]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.5322 0.5000 1
H H1 4 0.0839 0.6944 0.1880 1
H H2 4 0.0846 0.3068 0.9807 1
H H3 4 0.1002 0.7232 0.9848 1
H H4 4 0.1010 0.2780 0.2160 1
H H5 4 0.1562 0.8514 0.1887 1
H H6 4 0.1562 0.1482 0.1230 1
H H7 4 0.1978 0.9810 0.7991 1
H H8 4 0.1986 0.0173 0.5954 1
Pt Pt9 2 0.0000 0.0006 0.0000 1
C C10 4 0.1706 0.5007 0.5673 1
C C11 4 0.1707 0.4963 0.7741 1
N N12 4 0.0959 0.7934 0.1010 1
N N13 4 0.0962 0.2073 0.0910 1
O O14 4 0.0946 0.4976 0.4150 1
O O15 4 0.0949 0.5007 0.7753 1
O O16 4 0.1598 0.0138 0.6605 1
O O17 4 0.2416 0.5032 0.5587 1
O O18 4 0.2419 0.4880 0.9239 1
O O19 2 0.0000 0.8000 0.5000 1
] | 0.036 | 0.0291 |
MP | DySeI | data_[Dy2Se2I2]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [11.0140]
_cell_length_b [14.7005]
_cell_length_c [42.8423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [DySeI]
_chemical_formula_sum '[Dy2 Se2 I2]'
_cell_volume [6936.6594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.5000 0.5000 0.1140 1
Se Se1 2 0.5000 0.5000 0.3296 1
I I2 2 0.5000 0.5000 0.0495 1
] | 0.074 | 0.0511 |
MP | Cs3B12H12I | data_[Cs9B36H36I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.8651]
_cell_length_b [10.8651]
_cell_length_c [12.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3B12H12I]
_chemical_formula_sum '[Cs9 B36 H36 I3]'
_cell_volume [1243.8264]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 9 0.0000 0.5000 0.0000 1
B B1 18 0.0545 0.1090 0.8896 1
B B2 18 0.0885 0.1771 0.0262 1
H H3 18 0.0302 0.5151 0.7124 1
H H4 18 0.0934 0.1868 0.8109 1
I I5 3 0.0000 0.0000 0.5000 1
] | 4.535 | 0.6488 |
MP | Y2Ti2O7 | data_[Y16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1880]
_cell_length_b [10.1880]
_cell_length_c [10.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Ti2O7]
_chemical_formula_sum '[Y16 Ti16 O56]'
_cell_volume [1057.4819]
_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 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2046 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.721 | 0.5252 |
MP | LiNbSn3(PO4)6 | data_[Li1Nb1Sn3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8227]
_cell_length_b [8.8339]
_cell_length_c [8.8597]
_cell_angle_alpha [89.9792]
_cell_angle_beta [60.2418]
_cell_angle_gamma [60.1594]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNbSn3(PO4)6]
_chemical_formula_sum '[Li1 Nb1 Sn3 P6 O24]'
_cell_volume [491.3007]
_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 0.9136 0.7340 0.2631 1
Nb Nb1 1 0.7133 0.1513 0.4237 1
Sn Sn2 1 0.2788 0.8608 0.5839 1
Sn Sn3 1 0.2925 0.3504 0.0748 1
Sn Sn4 1 0.7175 0.6415 0.9162 1
P P5 1 0.2036 0.5425 0.7583 1
P P6 1 0.2156 0.7519 0.2457 1
P P7 1 0.5007 0.9602 0.7483 1
P P8 1 0.5015 0.0357 0.2474 1
P P9 1 0.7784 0.4739 0.2578 1
P P10 1 0.7879 0.2517 0.7557 1
O O11 1 0.0065 0.9103 0.2663 1
O O12 1 0.0365 0.5289 0.7600 1
O O13 1 0.1676 0.7291 0.7471 1
O O14 1 0.1928 0.5880 0.2461 1
O O15 1 0.2054 0.8022 0.4161 1
O O16 1 0.2058 0.5202 0.9302 1
O O17 1 0.3255 0.2116 0.2509 1
O O18 1 0.3456 0.9252 0.7517 1
O O19 1 0.3629 0.1303 0.9177 1
O O20 1 0.3947 0.9918 0.4210 1
O O21 1 0.4043 0.7233 0.0660 1
O O22 1 0.4237 0.3777 0.5843 1
O O23 1 0.5757 0.6179 0.4439 1
O O24 1 0.5929 0.2828 0.9340 1
O O25 1 0.6205 0.9991 0.5687 1
O O26 1 0.6485 0.0790 0.2606 1
O O27 1 0.6511 0.8704 0.0709 1
O O28 1 0.6794 0.7877 0.7447 1
O O29 1 0.7620 0.5032 0.0956 1
O O30 1 0.7850 0.4265 0.7486 1
O O31 1 0.7879 0.1958 0.5876 1
O O32 1 0.8209 0.2810 0.2674 1
O O33 1 0.9597 0.4799 0.2406 1
O O34 1 0.9844 0.0978 0.7435 1
] | 2.945 | 0.5438 |
MP | Mg(BH4)2 | data_[Mg16B32H128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.4142]
_cell_length_b [12.4142]
_cell_length_c [12.4142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(BH4)2]
_chemical_formula_sum '[Mg16 B32 H128]'
_cell_volume [1913.1715]
_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
[
Mg Mg0 8 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
B B2 32 0.1087 0.1087 0.3913 1
H H3 96 0.0156 0.1303 0.3697 1
H H4 32 0.0836 0.0836 0.9164 1
] | 3.82 | 0.6065 |
MP | CaLaFeO4 | data_[Ca4La4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.5129]
_cell_length_b [12.4030]
_cell_length_c [5.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CaLaFeO4]
_chemical_formula_sum '[Ca4 La4 Fe4 O16]'
_cell_volume [376.5719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1046 0.7500 1
La La1 4 0.0000 0.3918 0.7500 1
Fe Fe2 4 0.0000 0.2458 0.2500 1
O O3 8 0.2175 0.2467 0.9674 1
O O4 4 0.0000 0.0796 0.2500 1
O O5 4 0.0000 0.4223 0.2500 1
] | 1.402 | 0.3798 |
MP | Rb6U2(Cu4S5)3 | data_[Rb48U16Cu96S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.9476]
_cell_length_b [18.9476]
_cell_length_c [18.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Rb6U2(Cu4S5)3]
_chemical_formula_sum '[Rb48 U16 Cu96 S120]'
_cell_volume [6802.3884]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 48 0.0330 0.1250 0.7830 1
U U1 16 0.0000 0.0000 0.0000 1
Cu Cu2 96 0.0079 0.1430 0.0761 1
S S3 96 0.0349 0.0446 0.6262 1
S S4 24 0.0000 0.2500 0.1250 1
] | 0.476 | 0.1985 |
MP | Cs2GdAuCl6 | data_[Cs8Gd4Au4Cl24]
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
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9222]
_cell_length_b [10.9222]
_cell_length_c [10.9222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2GdAuCl6]
_chemical_formula_sum '[Cs8 Gd4 Au4 Cl24]'
_cell_volume [1302.9657]
_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
Gd Gd1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2452 1
] | 1.511 | 0.3952 |
MP | Mg(ScS2)2 | data_[Mg4Sc8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1054]
_cell_length_b [3.6387]
_cell_length_c [12.5803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(ScS2)2]
_chemical_formula_sum '[Mg4 Sc8 S16]'
_cell_volume [554.1446]
_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 0.1251 0.7500 0.5749 1
Sc Sc1 4 0.1096 0.2500 0.9205 1
Sc Sc2 4 0.1466 0.2500 0.2978 1
S S3 4 0.0254 0.7500 0.3861 1
S S4 4 0.0328 0.2500 0.1189 1
S S5 4 0.2169 0.2500 0.7410 1
S S6 4 0.2487 0.7500 0.9782 1
] | 1.585 | 0.4051 |
MP | LiVFeP2(HO5)2 | data_[Li2V2Fe2P4H4O20]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2095]
_cell_length_b [7.4205]
_cell_length_c [10.2489]
_cell_angle_alpha [103.5039]
_cell_angle_beta [100.0960]
_cell_angle_gamma [105.1786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVFeP2(HO5)2]
_chemical_formula_sum '[Li2 V2 Fe2 P4 H4 O20]'
_cell_volume [359.8060]
_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 0.3523 0.1260 0.2806 1
V V1 2 0.2560 0.2562 0.7516 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
P P4 2 0.1112 0.7948 0.5636 1
P P5 2 0.3858 0.7118 0.9350 1
H H6 2 0.1474 0.7937 0.1438 1
H H7 2 0.3351 0.6872 0.3466 1
O O8 2 0.0355 0.8807 0.1654 1
O O9 2 0.0572 0.7904 0.4073 1
O O10 2 0.1618 0.2664 0.3957 1
O O11 2 0.2087 0.8421 0.9151 1
O O12 2 0.2182 0.4970 0.8465 1
O O13 2 0.2872 0.6612 0.5860 1
O O14 2 0.2961 0.0018 0.6583 1
O O15 2 0.3480 0.2198 0.1106 1
O O16 2 0.4466 0.7157 0.0918 1
O O17 2 0.4821 0.6262 0.3423 1
] | 1.582 | 0.4047 |
MP | Mg2Ta2Ni2O9 | data_[Mg4Ta4Ni4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.1941]
_cell_length_b [5.1941]
_cell_length_c [14.1294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mg2Ta2Ni2O9]
_chemical_formula_sum '[Mg4 Ta4 Ni4 O18]'
_cell_volume [330.1167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.1897 1
Ta Ta1 4 0.0000 0.0000 0.1429 1
Ni Ni2 4 0.3333 0.6667 0.4868 1
O O3 12 0.0264 0.3471 0.0846 1
O O4 6 0.0000 0.2887 0.7500 1
] | 3.573 | 0.5902 |
MP | Na2Gd2Ti3O10 | data_[Na4Gd4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8316]
_cell_length_b [3.8316]
_cell_length_c [28.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Gd2Ti3O10]
_chemical_formula_sum '[Na4 Gd4 Ti6 O20]'
_cell_volume [420.0938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2879 1
Gd Gd1 4 0.0000 0.0000 0.4242 1
Ti Ti2 4 0.0000 0.0000 0.1460 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.5000 0.1307 1
O O5 4 0.0000 0.0000 0.0676 1
O O6 4 0.0000 0.0000 0.2077 1
O O7 4 0.0000 0.5000 0.0000 1
] | 1.392 | 0.3784 |
MP | LiCuF2 | data_[Li3Cu3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9538]
_cell_length_b [2.9538]
_cell_length_c [17.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCuF2]
_chemical_formula_sum '[Li3 Cu3 F6]'
_cell_volume [133.0451]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.0000 0.1050 1
] | 1.894 | 0.4432 |
MP | Lu3TaO7 | data_[Lu12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.3758]
_cell_length_b [10.3418]
_cell_length_c [7.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Lu3TaO7]
_chemical_formula_sum '[Lu12 Ta4 O28]'
_cell_volume [561.0602]
_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
[
Lu Lu0 8 0.2320 0.2338 0.7471 1
Lu Lu1 4 0.0265 0.5000 0.5000 1
Ta Ta2 4 0.0031 0.0000 0.5000 1
O O3 8 0.1903 0.1289 0.4604 1
O O4 8 0.2061 0.1241 0.0307 1
O O5 4 0.0000 0.0737 0.7500 1
O O6 4 0.0000 0.3603 0.7500 1
O O7 4 0.0000 0.3707 0.2500 1
] | 3.418 | 0.5795 |
MP | Li2MnFe(BO3)2 | data_[Li4Mn2Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2156]
_cell_length_b [5.2379]
_cell_length_c [10.4858]
_cell_angle_alpha [90.8705]
_cell_angle_beta [90.9953]
_cell_angle_gamma [119.7495]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnFe(BO3)2]
_chemical_formula_sum '[Li4 Mn2 Fe2 B4 O12]'
_cell_volume [248.5722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3360 0.3452 0.9173 1
Li Li1 1 0.3526 0.3418 0.4169 1
Li Li2 1 0.6524 0.6752 0.1694 1
Li Li3 1 0.6774 0.6521 0.6665 1
Mn Mn4 1 0.0017 0.3269 0.6322 1
Mn Mn5 1 0.6683 0.0039 0.8854 1
Fe Fe6 1 0.0183 0.6745 0.3795 1
Fe Fe7 1 0.3156 0.0018 0.1327 1
B B8 1 0.0017 0.6652 0.8777 1
B B9 1 0.3401 0.9979 0.6242 1
B B10 1 0.6687 0.0058 0.3740 1
B B11 1 0.9959 0.3366 0.1282 1
O O12 1 0.0364 0.4228 0.8469 1
O O13 1 0.0685 0.7479 0.5936 1
O O14 1 0.2439 0.9289 0.9211 1
O O15 1 0.2708 0.3587 0.1146 1
O O16 1 0.3698 0.2734 0.6096 1
O O17 1 0.4171 0.0305 0.3450 1
O O18 1 0.5786 0.9682 0.6671 1
O O19 1 0.6535 0.7364 0.3607 1
O O20 1 0.7270 0.6408 0.8615 1
O O21 1 0.7407 0.0678 0.0995 1
O O22 1 0.9292 0.2567 0.4145 1
O O23 1 0.9763 0.5818 0.1657 1
] | 3.155 | 0.5602 |
MP | Pb3IF5 | data_[Pb12I4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3100]
_cell_length_b [7.5069]
_cell_length_c [22.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pb3IF5]
_chemical_formula_sum '[Pb12 I4 F20]'
_cell_volume [740.1758]
_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
[
Pb Pb0 4 0.0000 0.0037 0.4908 1
Pb Pb1 4 0.0000 0.3246 0.8649 1
Pb Pb2 4 0.0000 0.3268 0.6461 1
I I3 4 0.0000 0.3417 0.2452 1
F F4 4 0.0000 0.0032 0.3746 1
F F5 4 0.0000 0.0059 0.1193 1
F F6 4 0.0000 0.3292 0.5439 1
F F7 4 0.0000 0.3325 0.4139 1
F F8 4 0.0000 0.3332 0.9715 1
] | 3.117 | 0.5573 |
MP | Li2MnO2 | data_[Li2Mn1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2260]
_cell_length_b [3.2260]
_cell_length_c [5.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2MnO2]
_chemical_formula_sum '[Li2 Mn1 O2]'
_cell_volume [48.0753]
_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 0.3333 0.6667 0.6317 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.2462 1
] | 2.426 | 0.4986 |
MP | K2O | data_[K16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [9.3639]
_cell_length_b [9.3639]
_cell_length_c [6.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K16 O8]'
_cell_volume [584.4615]
_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 0.2492 0.2492 0.5000 1
K K1 4 0.0000 0.0000 0.2555 1
K K2 4 0.0000 0.5000 0.4640 1
O O3 8 0.0000 0.2672 0.7265 1
] | 1.169 | 0.344 |
MP | Cs2RbTlF6 | data_[Cs8Rb4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7820]
_cell_length_b [9.7820]
_cell_length_c [9.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbTlF6]
_chemical_formula_sum '[Cs8 Rb4 Tl4 F24]'
_cell_volume [936.0297]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2254 1
] | 3.742 | 0.6014 |
MP | BaH5ClO3 | data_[Ba2H10Cl2O6]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5602]
_cell_length_b [4.5602]
_cell_length_c [11.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaH5ClO3]
_chemical_formula_sum '[Ba2 H10 Cl2 O6]'
_cell_volume [243.0289]
_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 0.8209 1
H H1 8 0.0000 0.1815 0.3695 1
H H2 2 0.0000 0.5000 0.5088 1
Cl Cl3 2 0.0000 0.5000 0.0935 1
O O4 4 0.0000 0.0000 0.3183 1
O O5 2 0.0000 0.5000 0.4258 1
] | 4.976 | 0.6719 |
MP | Cs3In3(PO4)4 | data_[Cs12In12P16O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7013]
_cell_length_b [10.2059]
_cell_length_c [10.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3In3(PO4)4]
_chemical_formula_sum '[Cs12 In12 P16 O64]'
_cell_volume [1721.7793]
_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 0.1123 0.4439 0.6855 1
Cs Cs1 4 0.2500 0.2500 0.0000 1
In In2 8 0.1466 0.1814 0.3309 1
In In3 4 0.0000 0.0836 0.7500 1
P P4 8 0.0105 0.2156 0.0613 1
P P5 8 0.1994 0.0838 0.6449 1
O O6 8 0.0297 0.0834 0.3864 1
O O7 8 0.0365 0.2097 0.9156 1
O O8 8 0.0595 0.3168 0.4248 1
O O9 8 0.0853 0.2512 0.1464 1
O O10 8 0.1172 0.1355 0.6865 1
O O11 8 0.2073 0.0800 0.4918 1
O O12 8 0.2141 0.0557 0.2024 1
O O13 8 0.2338 0.3270 0.2941 1
] | 3.106 | 0.5565 |
MP | KHCO3 | data_[K8H8C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9971]
_cell_length_b [6.6348]
_cell_length_c [11.0498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KHCO3]
_chemical_formula_sum '[K8 H8 C8 O24]'
_cell_volume [628.2367]
_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 0.1400 0.1577 0.6364 1
H H1 8 0.0172 0.4021 0.1457 1
C C2 8 0.2264 0.3176 0.0504 1
O O3 8 0.0459 0.4991 0.8176 1
O O4 8 0.1120 0.2520 0.0853 1
O O5 8 0.1972 0.0238 0.9101 1
] | 3.417 | 0.5794 |
MP | CdI2 | data_[Cd16I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3340]
_cell_length_b [4.3340]
_cell_length_c [120.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd16 I32]'
_cell_volume [1963.5877]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0781 1
Cd Cd1 1 0.0000 0.0000 0.2031 1
Cd Cd2 1 0.0000 0.0000 0.3281 1
Cd Cd3 1 0.0000 0.0000 0.4531 1
Cd Cd4 1 0.0000 0.0000 0.5781 1
Cd Cd5 1 0.0000 0.0000 0.7656 1
Cd Cd6 1 0.0000 0.0000 0.8281 1
Cd Cd7 1 0.0000 0.0000 0.9531 1
Cd Cd8 1 0.3333 0.6667 0.0156 1
Cd Cd9 1 0.3333 0.6667 0.1406 1
Cd Cd10 1 0.3333 0.6667 0.2656 1
Cd Cd11 1 0.3333 0.6667 0.3906 1
Cd Cd12 1 0.3333 0.6667 0.5157 1
Cd Cd13 1 0.3333 0.6667 0.6406 1
Cd Cd14 1 0.6667 0.3333 0.7032 1
Cd Cd15 1 0.6667 0.3333 0.8907 1
I I16 1 0.0000 0.0000 0.0013 1
I I17 1 0.0000 0.0000 0.1263 1
I I18 1 0.0000 0.0000 0.2513 1
I I19 1 0.0000 0.0000 0.3763 1
I I20 1 0.0000 0.0000 0.5014 1
I I21 1 0.0000 0.0000 0.6263 1
I I22 1 0.0000 0.0000 0.7175 1
I I23 1 0.0000 0.0000 0.9049 1
I I24 1 0.3333 0.6667 0.0639 1
I I25 1 0.3333 0.6667 0.1888 1
I I26 1 0.3333 0.6667 0.3138 1
I I27 1 0.3333 0.6667 0.4389 1
I I28 1 0.3333 0.6667 0.5639 1
I I29 1 0.3333 0.6667 0.6889 1
I I30 1 0.3333 0.6667 0.7514 1
I I31 1 0.3333 0.6667 0.8138 1
I I32 1 0.3333 0.6667 0.8764 1
I I33 1 0.3333 0.6667 0.9388 1
I I34 1 0.6667 0.3333 0.0299 1
I I35 1 0.6667 0.3333 0.0924 1
I I36 1 0.6667 0.3333 0.1549 1
I I37 1 0.6667 0.3333 0.2174 1
I I38 1 0.6667 0.3333 0.2799 1
I I39 1 0.6667 0.3333 0.3424 1
I I40 1 0.6667 0.3333 0.4049 1
I I41 1 0.6667 0.3333 0.4674 1
I I42 1 0.6667 0.3333 0.5299 1
I I43 1 0.6667 0.3333 0.5924 1
I I44 1 0.6667 0.3333 0.6549 1
I I45 1 0.6667 0.3333 0.7799 1
I I46 1 0.6667 0.3333 0.8424 1
I I47 1 0.6667 0.3333 0.9673 1
] | 2.355 | 0.4919 |
MP | SbI5F6 | data_[Sb3I15F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6911]
_cell_length_b [8.8624]
_cell_length_c [15.8000]
_cell_angle_alpha [101.5797]
_cell_angle_beta [92.6022]
_cell_angle_gamma [111.6835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbI5F6]
_chemical_formula_sum '[Sb3 I15 F18]'
_cell_volume [1098.2503]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.4830 0.1437 0.3468 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
I I2 2 0.0522 0.3407 0.2603 1
I I3 2 0.1694 0.2597 0.7645 1
I I4 2 0.1746 0.5413 0.4209 1
I I5 2 0.2437 0.5822 0.1631 1
I I6 2 0.2932 0.2638 0.6079 1
I I7 2 0.3391 0.5805 0.9075 1
I I8 2 0.4409 0.8155 0.0670 1
I I9 1 0.0000 0.0000 0.5000 1
F F10 2 0.0258 0.1607 0.9300 1
F F11 2 0.0823 0.8740 0.9119 1
F F12 2 0.2234 0.1261 0.0567 1
F F13 2 0.2635 0.0463 0.2833 1
F F14 2 0.2947 0.7526 0.5874 1
F F15 2 0.4042 0.2559 0.4437 1
F F16 2 0.4288 0.9606 0.7469 1
F F17 2 0.4365 0.9563 0.3979 1
F F18 2 0.4669 0.6642 0.7017 1
] | 0.932 | 0.3022 |
MP | Rb2Hg2PdBr8 | data_[Rb4Hg4Pd2Br16]
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
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2553]
_cell_length_b [7.4581]
_cell_length_c [10.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hg2PdBr8]
_chemical_formula_sum '[Rb4 Hg4 Pd2 Br16]'
_cell_volume [928.4933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1030 0.5000 0.8334 1
Hg Hg1 4 0.1324 0.0000 0.3918 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Br Br3 8 0.1322 0.2341 0.1324 1
Br Br4 4 0.0835 0.0000 0.6931 1
Br Br5 4 0.1528 0.5000 0.5006 1
] | 1.575 | 0.4038 |
MP | KUHSO7 | data_[K8U8H8S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5490]
_cell_length_b [11.1934]
_cell_length_c [13.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KUHSO7]
_chemical_formula_sum '[K8 U8 H8 S8 O56]'
_cell_volume [1313.4252]
_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 0.2380 0.5142 0.1886 1
U U1 8 0.0987 0.7421 0.4539 1
H H2 8 0.1558 0.0928 0.9904 1
S S3 8 0.0456 0.2439 0.7984 1
O O4 8 0.0139 0.1878 0.2062 1
O O5 8 0.0171 0.1159 0.7884 1
O O6 8 0.0388 0.6079 0.9242 1
O O7 8 0.0568 0.7039 0.1234 1
O O8 8 0.1576 0.5911 0.4881 1
O O9 8 0.1599 0.1772 0.0109 1
O O10 8 0.2131 0.2310 0.3222 1
] | 2.122 | 0.4683 |
MP | Li4V3(FeO6)2 | data_[Li16V12Fe8O48]
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 [P2_1/c]
_cell_length_a [8.9308]
_cell_length_b [9.2310]
_cell_length_c [15.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4V3(FeO6)2]
_chemical_formula_sum '[Li16 V12 Fe8 O48]'
_cell_volume [1042.3222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1308 0.5835 0.6973 1
Li Li1 4 0.2221 0.5124 0.1526 1
Li Li2 4 0.3822 0.1596 0.9813 1
Li Li3 4 0.4992 0.7290 0.8072 1
V V4 4 0.0529 0.2500 0.5109 1
V V5 4 0.2267 0.6237 0.3433 1
V V6 4 0.4694 0.1123 0.3613 1
Fe Fe7 4 0.1406 0.5216 0.8918 1
Fe Fe8 4 0.3693 0.5359 0.6178 1
O O9 4 0.0031 0.1309 0.4082 1
O O10 4 0.0221 0.5279 0.2705 1
O O11 4 0.0499 0.1571 0.6096 1
O O12 4 0.1109 0.6204 0.5560 1
O O13 4 0.2110 0.6866 0.8382 1
O O14 4 0.2732 0.1798 0.0654 1
O O15 4 0.3046 0.5573 0.0479 1
O O16 4 0.3382 0.1282 0.4131 1
O O17 4 0.3495 0.5704 0.4743 1
O O18 4 0.3676 0.5847 0.2999 1
O O19 4 0.3816 0.5182 0.7617 1
O O20 4 0.4779 0.2211 0.8119 1
] | 1.813 | 0.4337 |
MP | Li2Fe4OF8 | data_[Li8Fe16O4F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3822]
_cell_length_b [5.2726]
_cell_length_c [14.3517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Fe4OF8]
_chemical_formula_sum '[Li8 Fe16 O4 F32]'
_cell_volume [709.7761]
_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 0.0010 0.0010 0.8463 1
Li Li1 4 0.4953 0.4840 0.6397 1
Fe Fe2 4 0.1692 0.4962 0.3143 1
Fe Fe3 4 0.1761 0.4840 0.5262 1
Fe Fe4 4 0.3283 0.0189 0.6825 1
Fe Fe5 4 0.3390 0.0088 0.4851 1
O O6 4 0.3327 0.2860 0.5818 1
F F7 4 0.0271 0.3530 0.9176 1
F F8 4 0.1454 0.1568 0.7535 1
F F9 4 0.1643 0.1890 0.4112 1
F F10 4 0.1716 0.1577 0.0854 1
F F11 4 0.3235 0.3317 0.9142 1
F F12 4 0.3426 0.3212 0.2557 1
F F13 4 0.4876 0.1703 0.0843 1
F F14 4 0.4997 0.2036 0.7523 1
] | 3.02 | 0.5498 |
MP | LiCr2(PO4)2 | data_[Li2Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5344]
_cell_length_b [6.4089]
_cell_length_c [9.3389]
_cell_angle_alpha [73.5640]
_cell_angle_beta [82.8284]
_cell_angle_gamma [78.2762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr2(PO4)2]
_chemical_formula_sum '[Li2 Cr4 P4 O16]'
_cell_volume [310.2801]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1828 0.8825 0.3828 1
Cr Cr1 2 0.1321 0.5514 0.7116 1
Cr Cr2 2 0.3148 0.6637 0.0835 1
P P3 2 0.1947 0.2097 0.0503 1
P P4 2 0.3152 0.3386 0.4236 1
O O5 2 0.0592 0.7059 0.8741 1
O O6 2 0.1205 0.1897 0.4215 1
O O7 2 0.1720 0.2637 0.8793 1
O O8 2 0.1904 0.5628 0.3120 1
O O9 2 0.2723 0.9631 0.1229 1
O O10 2 0.3114 0.3661 0.5811 1
O O11 2 0.3907 0.3352 0.0788 1
O O12 2 0.4166 0.7391 0.6306 1
] | 0.95 | 0.3056 |
MP | BaSrI4 | data_[Ba4Sr4I16]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8883]
_cell_length_b [15.0086]
_cell_length_c [8.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba4 Sr4 I16]'
_cell_volume [1097.8790]
_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 0.0186 0.2500 1
Sr Sr1 4 0.0000 0.3683 0.7500 1
I I2 8 0.1250 0.1802 0.0636 1
I I3 8 0.1865 0.4419 0.2398 1
] | 2.931 | 0.5427 |
MP | NaNb(CuS2)2 | data_[Na4Nb4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4989]
_cell_length_b [18.4226]
_cell_length_c [5.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaNb(CuS2)2]
_chemical_formula_sum '[Na4 Nb4 Cu8 S16]'
_cell_volume [763.3134]
_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 0.2500 0.3190 0.5073 1
Nb Nb1 4 0.2500 0.1119 0.7519 1
Cu Cu2 4 0.0000 0.0000 0.7294 1
Cu Cu3 4 0.2500 0.1058 0.2523 1
S S4 8 0.0001 0.3930 0.0063 1
S S5 4 0.2500 0.0060 0.9864 1
S S6 4 0.2500 0.2101 0.0082 1
] | 1.592 | 0.406 |
MP | AsH5COF6 | data_[As2H10C2O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0271]
_cell_length_b [7.1841]
_cell_length_c [8.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsH5COF6]
_chemical_formula_sum '[As2 H10 C2 O2 F12]'
_cell_volume [314.4240]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0658 0.7500 0.2976 1
H H1 4 0.3891 0.1338 0.3559 1
H H2 4 0.4362 0.1247 0.0942 1
H H3 2 0.1338 0.2500 0.1223 1
C C4 2 0.3534 0.2500 0.1399 1
O O5 2 0.4503 0.2500 0.3068 1
F F6 4 0.1500 0.0721 0.7824 1
F F7 4 0.3020 0.5778 0.3844 1
F F8 2 0.0848 0.2500 0.5331 1
F F9 2 0.2328 0.7500 0.1334 1
] | 5.056 | 0.6759 |
MP | Li4NbFe3O8 | data_[Li4Nb1Fe3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1631]
_cell_length_b [5.7514]
_cell_length_c [6.6030]
_cell_angle_alpha [89.2218]
_cell_angle_beta [89.8032]
_cell_angle_gamma [89.8130]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbFe3O8]
_chemical_formula_sum '[Li4 Nb1 Fe3 O8]'
_cell_volume [196.0564]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0032 0.5627 0.1255 1
Li Li1 1 0.0039 0.0848 0.3877 1
Li Li2 1 0.5057 0.9061 0.6227 1
Li Li3 1 0.5062 0.4263 0.8667 1
Nb Nb4 1 0.4945 0.9154 0.1235 1
Fe Fe5 1 0.0066 0.5848 0.6276 1
Fe Fe6 1 0.0254 0.0981 0.8497 1
Fe Fe7 1 0.4880 0.4256 0.3948 1
O O8 1 0.1044 0.4167 0.3877 1
O O9 1 0.1202 0.4256 0.8694 1
O O10 1 0.1214 0.8986 0.6238 1
O O11 1 0.1277 0.9167 0.1269 1
O O12 1 0.6067 0.0747 0.3548 1
O O13 1 0.6107 0.6037 0.1248 1
O O14 1 0.6118 0.0752 0.8884 1
O O15 1 0.6372 0.5851 0.6261 1
] | 2.546 | 0.5098 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5453]
_cell_length_b [5.0675]
_cell_length_c [8.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [350.4606]
_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 0.2536 0.1812 0.5043 1
Co Co1 4 0.4977 0.6924 0.7490 1
P P2 4 0.1244 0.6938 0.6264 1
O O3 4 0.0901 0.8269 0.7780 1
O O4 4 0.1522 0.3927 0.6585 1
O O5 4 0.2815 0.1898 0.0962 1
O O6 4 0.4742 0.2505 0.4728 1
] | 3.299 | 0.5709 |
MP | CrP2O7 | data_[Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9360]
_cell_length_b [8.3253]
_cell_length_c [6.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr4 P8 O28]'
_cell_volume [499.0026]
_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
[
Cr Cr0 4 0.0000 0.3139 0.5000 1
P P1 4 0.1939 0.5000 0.9452 1
P P2 4 0.2238 0.0000 0.5586 1
O O3 8 0.1099 0.3450 0.8272 1
O O4 8 0.1327 0.1524 0.4742 1
O O5 4 0.1386 0.5000 0.4964 1
O O6 4 0.1443 0.0000 0.0214 1
O O7 4 0.1882 0.5000 0.1759 1
] | 0.17 | 0.096 |
MP | Y2Mn2O7 | data_[Y16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0575]
_cell_length_b [10.0575]
_cell_length_c [10.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Mn2O7]
_chemical_formula_sum '[Y16 Mn16 O56]'
_cell_volume [1017.3360]
_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 16 0.1250 0.1250 0.6250 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2049 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.871 | 0.2904 |
MP | Sr5U3O14 | data_[Sr20U12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2153]
_cell_length_b [11.3336]
_cell_length_c [11.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr5U3O14]
_chemical_formula_sum '[Sr20 U12 O56]'
_cell_volume [1440.7266]
_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 0.2239 0.0042 0.2507 1
Sr Sr1 8 0.2429 0.7385 0.5198 1
Sr Sr2 4 0.0000 0.0000 0.5000 1
U U3 8 0.0011 0.2484 0.7440 1
U U4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0673 0.6217 0.6287 1
O O6 8 0.0821 0.1307 0.1116 1
O O7 8 0.1125 0.1679 0.3628 1
O O8 8 0.1128 0.6610 0.8720 1
O O9 8 0.1242 0.6465 0.1786 1
O O10 8 0.1249 0.1362 0.6722 1
O O11 8 0.1596 0.5250 0.4330 1
] | 2.05 | 0.4606 |
MP | TlCl | data_[Tl4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5317]
_cell_length_b [6.5317]
_cell_length_c [6.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl4 Cl4]'
_cell_volume [278.6664]
_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 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 2.537 | 0.509 |
MP | Li2Re2O11 | data_[Li16Re16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4033]
_cell_length_b [14.0870]
_cell_length_c [12.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Re2O11]
_chemical_formula_sum '[Li16 Re16 O88]'
_cell_volume [2238.7258]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0104 0.1419 0.3712 1
Li Li1 4 0.2286 0.1365 0.3783 1
Li Li2 4 0.2720 0.6398 0.6299 1
Li Li3 4 0.4889 0.6351 0.6126 1
Re Re4 4 0.0893 0.0828 0.6158 1
Re Re5 4 0.1583 0.0829 0.1362 1
Re Re6 4 0.3472 0.5715 0.3844 1
Re Re7 4 0.4017 0.5723 0.8607 1
O O8 4 0.0418 0.6140 0.8543 1
O O9 4 0.0705 0.1266 0.0406 1
O O10 4 0.0991 0.5418 0.1190 1
O O11 4 0.1186 0.2298 0.8856 1
O O12 4 0.1190 0.1237 0.2626 1
O O13 4 0.1194 0.1237 0.4865 1
O O14 4 0.1213 0.7474 0.5914 1
O O15 4 0.1452 0.7461 0.1854 1
O O16 4 0.1596 0.5420 0.6337 1
O O17 4 0.1773 0.1334 0.7062 1
O O18 4 0.2110 0.5754 0.3535 1
O O19 4 0.2876 0.1223 0.1112 1
O O20 4 0.3371 0.0388 0.3627 1
O O21 4 0.3386 0.6482 0.9476 1
O O22 4 0.3692 0.2461 0.3431 1
O O23 4 0.3696 0.6238 0.5102 1
O O24 4 0.3775 0.7192 0.1250 1
O O25 4 0.3899 0.2378 0.4374 1
O O26 4 0.3912 0.6208 0.7317 1
O O27 4 0.3926 0.0467 0.8883 1
O O28 4 0.4197 0.6331 0.2908 1
O O29 4 0.4635 0.0611 0.6045 1
] | 0.842 | 0.2846 |
MP | K3Sn2S3ClO3 | data_[K6Sn4S6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
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 [P2_1]
_cell_length_a [9.3695]
_cell_length_b [7.2285]
_cell_length_c [9.6350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3Sn2S3ClO3]
_chemical_formula_sum '[K6 Sn4 S6 Cl2 O6]'
_cell_volume [572.0391]
_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 0.0211 0.7739 0.7545 1
K K1 2 0.2458 0.7731 0.2692 1
K K2 2 0.3398 0.5493 0.6658 1
Sn Sn3 2 0.2655 0.2657 0.9985 1
Sn Sn4 2 0.3533 0.0451 0.6717 1
S S5 2 0.0828 0.1987 0.6351 1
S S6 2 0.3807 0.2179 0.4507 1
S S7 2 0.4617 0.7323 0.0576 1
Cl Cl8 2 0.0027 0.0406 0.9943 1
O O9 2 0.1261 0.3825 0.7588 1
O O10 2 0.2840 0.4122 0.3920 1
O O11 2 0.3852 0.9212 0.0865 1
] | 0.894 | 0.2949 |
MP | Li4ScFe3(SiO3)8 | data_[Li8Sc2Fe6Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3567]
_cell_length_b [9.5547]
_cell_length_c [13.9224]
_cell_angle_alpha [106.1796]
_cell_angle_beta [90.0653]
_cell_angle_gamma [110.1147]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4ScFe3(SiO3)8]
_chemical_formula_sum '[Li8 Sc2 Fe6 Si16 O48]'
_cell_volume [877.4192]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0641 0.9365 0.3146 1
Li Li1 1 0.1886 0.8095 0.9358 1
Li Li2 1 0.3118 0.6861 0.5620 1
Li Li3 1 0.4380 0.5631 0.1883 1
Li Li4 1 0.5615 0.4384 0.8104 1
Li Li5 1 0.6884 0.3130 0.4370 1
Li Li6 1 0.8132 0.1890 0.0627 1
Li Li7 1 0.9393 0.0593 0.6842 1
Sc Sc8 1 0.0110 0.9892 0.1145 1
Sc Sc9 1 0.7621 0.2380 0.8627 1
Fe Fe10 1 0.2406 0.7596 0.1363 1
Fe Fe11 1 0.2603 0.7394 0.3648 1
Fe Fe12 1 0.4894 0.5112 0.3861 1
Fe Fe13 1 0.5113 0.4886 0.6133 1
Fe Fe14 1 0.7392 0.2607 0.6340 1
Fe Fe15 1 0.9905 0.0089 0.8840 1
Si Si16 1 0.0561 0.3553 0.2649 1
Si Si17 1 0.0921 0.3152 0.4772 1
Si Si18 1 0.1600 0.4350 0.7713 1
Si Si19 1 0.1984 0.3987 0.9871 1
Si Si20 1 0.3055 0.1007 0.5127 1
Si Si21 1 0.3402 0.0643 0.7252 1
Si Si22 1 0.4082 0.1845 0.0234 1
Si Si23 1 0.4458 0.1491 0.2388 1
Si Si24 1 0.5548 0.8482 0.7622 1
Si Si25 1 0.5891 0.8160 0.9765 1
Si Si26 1 0.6559 0.9347 0.2749 1
Si Si27 1 0.6918 0.8989 0.4879 1
Si Si28 1 0.8054 0.6026 0.0143 1
Si Si29 1 0.8409 0.5670 0.2284 1
Si Si30 1 0.9076 0.6854 0.5228 1
Si Si31 1 0.9443 0.6484 0.7362 1
O O32 1 0.0082 0.2868 0.3614 1
O O33 1 0.0160 0.7505 0.0450 1
O O34 1 0.0517 0.2169 0.1659 1
O O35 1 0.0532 0.7140 0.2557 1
O O36 1 0.0793 0.6597 0.4555 1
O O37 1 0.1182 0.5897 0.7633 1
O O38 1 0.1322 0.1598 0.4853 1
O O39 1 0.1683 0.0894 0.7926 1
O O40 1 0.1981 0.0363 0.9921 1
O O41 1 0.2044 0.5393 0.0859 1
O O42 1 0.2409 0.9958 0.2090 1
O O43 1 0.2411 0.4627 0.8880 1
O O44 1 0.2531 0.0327 0.6093 1
O O45 1 0.2641 0.5066 0.2967 1
O O46 1 0.3000 0.9604 0.4142 1
O O47 1 0.3036 0.4632 0.5051 1
O O48 1 0.3340 0.4110 0.7055 1
O O49 1 0.3731 0.3412 0.0141 1
O O50 1 0.3848 0.9116 0.7356 1
O O51 1 0.4175 0.8412 0.0443 1
O O52 1 0.4445 0.7869 0.2465 1
O O53 1 0.4522 0.2908 0.3369 1
O O54 1 0.4850 0.7465 0.4561 1
O O55 1 0.4880 0.2139 0.1404 1
O O56 1 0.5027 0.7821 0.8598 1
O O57 1 0.5130 0.2528 0.5443 1
O O58 1 0.5465 0.7082 0.6629 1
O O59 1 0.5487 0.2140 0.7513 1
O O60 1 0.5807 0.1579 0.9581 1
O O61 1 0.6209 0.0916 0.2656 1
O O62 1 0.6335 0.6643 0.9888 1
O O63 1 0.6683 0.5927 0.2952 1
O O64 1 0.6965 0.5367 0.4949 1
O O65 1 0.6983 0.0392 0.5867 1
O O66 1 0.7370 0.4961 0.7040 1
O O67 1 0.7400 0.9665 0.3912 1
O O68 1 0.7575 0.5360 0.1119 1
O O69 1 0.7648 0.9970 0.7926 1
O O70 1 0.7978 0.4643 0.9146 1
O O71 1 0.7986 0.9647 0.0019 1
O O72 1 0.8257 0.9062 0.2079 1
O O73 1 0.8660 0.8403 0.5149 1
O O74 1 0.8806 0.4126 0.2385 1
O O75 1 0.9192 0.3409 0.5436 1
O O76 1 0.9501 0.2861 0.7408 1
O O77 1 0.9505 0.7877 0.8356 1
O O78 1 0.9928 0.7152 0.6388 1
O O79 1 0.9931 0.2456 0.9570 1
] | 2.765 | 0.529 |
MP | MnFe3Sn2(PO4)6 | data_[Mn3Fe9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7531]
_cell_length_b [8.7531]
_cell_length_c [21.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnFe3Sn2(PO4)6]
_chemical_formula_sum '[Mn3 Fe9 Sn6 P18 O72]'
_cell_volume [1407.2001]
_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
[
Mn Mn0 3 0.0000 0.0000 0.1532 1
Fe Fe1 3 0.0000 0.0000 0.3508 1
Fe Fe2 3 0.0000 0.0000 0.6488 1
Fe Fe3 3 0.0000 0.0000 0.8487 1
Sn Sn4 3 0.0000 0.0000 0.0011 1
Sn Sn5 3 0.0000 0.0000 0.5012 1
P P6 9 0.0346 0.3663 0.9185 1
P P7 9 0.0389 0.6672 0.4143 1
O O8 9 0.0028 0.1984 0.3099 1
O O9 9 0.0104 0.8055 0.8084 1
O O10 9 0.0111 0.1739 0.9277 1
O O11 9 0.0121 0.8307 0.4216 1
O O12 9 0.1222 0.4471 0.8566 1
O O13 9 0.1457 0.6826 0.3560 1
O O14 9 0.1598 0.4918 0.2481 1
O O15 9 0.1667 0.6829 0.7376 1
] | 0.073 | 0.0506 |
MP | TiS2 | data_[Ti12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0947]
_cell_length_b [7.0947]
_cell_length_c [17.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti12 S24]'
_cell_volume [783.8944]
_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
[
Ti Ti0 9 0.0284 0.5142 0.5059 1
Ti Ti1 3 0.0000 0.0000 0.3789 1
S S2 9 0.0144 0.5072 0.7530 1
S S3 9 0.1728 0.3457 0.5738 1
S S4 3 0.0000 0.0000 0.2425 1
S S5 3 0.0000 0.0000 0.7555 1
] | 0.777 | 0.2711 |
MP | PmCl3 | data_[Pm2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.7071]
_cell_length_b [9.7071]
_cell_length_c [3.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PmCl3]
_chemical_formula_sum '[Pm2 Cl6]'
_cell_volume [305.7712]
_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
[
Pm Pm0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.2136 0.4272 0.2500 1
] | 3.514 | 0.5862 |
MP | CsLa(MoO4)2 | data_[Cs4La4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1572]
_cell_length_b [10.9917]
_cell_length_c [7.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLa(MoO4)2]
_chemical_formula_sum '[Cs4 La4 Mo8 O32]'
_cell_volume [735.5204]
_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
La La1 4 0.0000 0.2297 0.2500 1
Mo Mo2 8 0.1913 0.4993 0.7344 1
O O3 8 0.0249 0.3960 0.4739 1
O O4 8 0.1364 0.0749 0.1971 1
O O5 8 0.1879 0.4305 0.9315 1
O O6 8 0.2319 0.1523 0.6351 1
] | 3.338 | 0.5737 |
MP | LaNb2ClO6 | data_[La4Nb8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9573]
_cell_length_b [7.4082]
_cell_length_c [8.4379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaNb2ClO6]
_chemical_formula_sum '[La4 Nb8 Cl4 O24]'
_cell_volume [622.4257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1776 0.2500 0.8100 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.2357 0.7500 0.7678 1
Cl Cl3 4 0.1052 0.7500 0.0733 1
O O4 8 0.1041 0.5549 0.7001 1
O O5 8 0.1738 0.0483 0.3853 1
O O6 4 0.0032 0.7500 0.4201 1
O O7 4 0.1708 0.2500 0.0842 1
] | 2.564 | 0.5114 |
MP | Zn2SiO4 | data_[Zn16Si8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2537]
_cell_length_b [8.2537]
_cell_length_c [8.2537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn16 Si8 O32]'
_cell_volume [562.2727]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 16 0.1250 0.1250 0.1250 1
Si Si1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1173 0.1173 0.3827 1
] | 2.364 | 0.4927 |
MP | Li3Sn(PO4)2 | data_[Li9Sn3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [8.5190]
_cell_length_b [8.5190]
_cell_length_c [7.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Li3Sn(PO4)2]
_chemical_formula_sum '[Li9 Sn3 P6 O24]'
_cell_volume [484.5131]
_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 0.0415 0.6931 0.3547 1
Li Li1 3 0.3505 0.0081 0.6403 1
Li Li2 1 0.0000 0.0000 0.6012 1
Li Li3 1 0.3333 0.6667 0.5290 1
Li Li4 1 0.6667 0.3333 0.4992 1
Sn Sn5 1 0.0000 0.0000 0.0500 1
Sn Sn6 1 0.3333 0.6667 0.0274 1
Sn Sn7 1 0.6667 0.3333 0.9464 1
P P8 3 0.0215 0.6853 0.7475 1
P P9 3 0.3702 0.0377 0.2453 1
O O10 3 0.0609 0.2205 0.2545 1
O O11 3 0.1056 0.5376 0.2184 1
O O12 3 0.1436 0.7094 0.5880 1
O O13 3 0.1441 0.7685 0.9086 1
O O14 3 0.2279 0.1334 0.7087 1
O O15 3 0.4327 0.1774 0.0914 1
O O16 3 0.4485 0.1368 0.4161 1
O O17 3 0.5277 0.4171 0.7750 1
] | 0.226 | 0.1182 |
MP | K2Mo2Se2O11 | data_[K8Mo8Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4702]
_cell_length_b [15.0894]
_cell_length_c [6.8988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Mo2Se2O11]
_chemical_formula_sum '[K8 Mo8 Se8 O44]'
_cell_volume [1089.9361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0276 0.7500 0.0297 1
Mo Mo2 8 0.1638 0.6269 0.4788 1
Se Se3 8 0.1620 0.1121 0.5107 1
O O4 8 0.0333 0.1033 0.6639 1
O O5 8 0.0887 0.6157 0.7048 1
O O6 8 0.1776 0.1445 0.0444 1
O O7 8 0.1865 0.0040 0.4211 1
O O8 8 0.2077 0.6273 0.1605 1
O O9 4 0.1199 0.7500 0.4297 1
] | 2.787 | 0.5308 |
MP | Ba8B5N10F | data_[Ba32B20N40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2596]
_cell_length_b [21.1417]
_cell_length_c [21.2253]
_cell_angle_alpha [91.7329]
_cell_angle_beta [90.0159]
_cell_angle_gamma [93.1096]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba8B5N10F]
_chemical_formula_sum '[Ba32 B20 N40 F4]'
_cell_volume [1907.7420]
_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 0.0609 0.0238 0.6631 1
Ba Ba1 2 0.0751 0.7046 0.8043 1
Ba Ba2 2 0.0917 0.6698 0.4144 1
Ba Ba3 2 0.1179 0.6936 0.6096 1
Ba Ba4 2 0.1249 0.6601 0.2063 1
Ba Ba5 2 0.1316 0.6798 0.9989 1
Ba Ba6 2 0.2134 0.4860 0.0796 1
Ba Ba7 2 0.2204 0.4905 0.4166 1
Ba Ba8 2 0.2904 0.5270 0.7495 1
Ba Ba9 2 0.3311 0.1970 0.8838 1
Ba Ba10 2 0.3547 0.1810 0.4963 1
Ba Ba11 2 0.3668 0.2025 0.6923 1
Ba Ba12 2 0.3761 0.1684 0.0783 1
Ba Ba13 2 0.3801 0.1604 0.2910 1
Ba Ba14 2 0.4556 0.9815 0.1653 1
Ba Ba15 1 0.0000 0.0000 0.0000 1
Ba Ba16 1 0.5000 0.0000 0.5000 1
B B17 2 0.0794 0.8521 0.2166 1
B B18 2 0.0936 0.8810 0.5902 1
B B19 2 0.0955 0.8881 0.8383 1
B B20 2 0.2429 0.8579 0.4023 1
B B21 2 0.2617 0.8663 0.0319 1
B B22 2 0.3308 0.3513 0.2974 1
B B23 2 0.3423 0.3814 0.9204 1
B B24 2 0.3617 0.3883 0.6741 1
B B25 2 0.4949 0.6306 0.5160 1
B B26 2 0.4994 0.3554 0.1117 1
N N27 2 0.0031 0.0668 0.4371 1
N N28 2 0.0232 0.9377 0.8763 1
N N29 2 0.0631 0.0928 0.7805 1
N N30 2 0.1085 0.7990 0.4084 1
N N31 2 0.1224 0.8089 0.0162 1
N N32 2 0.1543 0.8333 0.8071 1
N N33 2 0.1592 0.8235 0.6120 1
N N34 2 0.1704 0.7917 0.2119 1
N N35 2 0.1918 0.4065 0.3061 1
N N36 2 0.2631 0.4311 0.9573 1
N N37 2 0.2804 0.4412 0.6459 1
N N38 2 0.3119 0.5775 0.5229 1
N N39 2 0.3258 0.5921 0.8709 1
N N40 2 0.3637 0.2984 0.0933 1
N N41 2 0.3705 0.3102 0.4896 1
N N42 2 0.4054 0.3265 0.8899 1
N N43 2 0.4138 0.3303 0.6963 1
N N44 2 0.4221 0.9115 0.3948 1
N N45 2 0.4295 0.2920 0.2895 1
N N46 2 0.4455 0.9186 0.0460 1
F F47 2 0.2157 0.5342 0.1981 1
F F48 2 0.4476 0.0345 0.2832 1
] | 2.308 | 0.4873 |
MP | K2Li14Zr3O14 | data_[K4Li28Zr6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.3585]
_cell_length_b [7.9036]
_cell_length_c [12.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2Li14Zr3O14]
_chemical_formula_sum '[K4 Li28 Zr6 O28]'
_cell_volume [735.6016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2408 0.5000 0.0000 1
Li Li1 16 0.2283 0.3412 0.3645 1
Li Li2 8 0.0000 0.3575 0.7709 1
Li Li3 4 0.0000 0.3456 0.5000 1
Zr Zr4 4 0.0000 0.0000 0.2721 1
Zr Zr5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0000 0.1793 0.1276 1
O O7 8 0.0000 0.2087 0.3707 1
O O8 8 0.2142 0.5000 0.2447 1
O O9 4 0.2123 0.5000 0.5000 1
] | 4.356 | 0.6388 |
MP | BaO | data_[Ba2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8494]
_cell_length_b [3.8494]
_cell_length_c [6.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba2 O2]'
_cell_volume [85.9130]
_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 0.3333 0.6667 0.2500 1
O O1 2 0.0000 0.0000 0.0000 1
] | 2.36 | 0.4923 |
MP | Li10Mn(SiO5)2 | data_[Li40Mn4Si8O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.1349]
_cell_length_b [6.1190]
_cell_length_c [5.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li10Mn(SiO5)2]
_chemical_formula_sum '[Li40 Mn4 Si8 O40]'
_cell_volume [940.2497]
_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 0.0658 0.2904 0.4004 1
Li Li1 8 0.1319 0.2159 0.7344 1
Li Li2 8 0.1953 0.2424 0.0996 1
Li Li3 4 0.0088 0.5000 0.7562 1
Li Li4 4 0.1325 0.0000 0.2819 1
Li Li5 4 0.1755 0.5000 0.4285 1
Li Li6 4 0.2309 0.5000 0.8234 1
Mn Mn7 4 0.0377 0.0000 0.7038 1
Si Si8 4 0.1004 0.5000 0.0059 1
Si Si9 4 0.2196 0.0000 0.6283 1
O O10 8 0.1295 0.2825 0.1201 1
O O11 8 0.1942 0.2252 0.7154 1
O O12 4 0.0000 0.2464 0.5000 1
O O13 4 0.0505 0.5000 0.0986 1
O O14 4 0.0928 0.0000 0.5465 1
O O15 4 0.0956 0.5000 0.6813 1
O O16 4 0.2142 0.0000 0.3071 1
O O17 4 0.2284 0.5000 0.2191 1
] | 0.987 | 0.3125 |
MP | Cs2KLuCl6 | data_[Cs8K4Lu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2376]
_cell_length_b [11.2376]
_cell_length_c [11.2376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KLuCl6]
_chemical_formula_sum '[Cs8 K4 Lu4 Cl24]'
_cell_volume [1419.1388]
_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
K K1 4 0.0000 0.0000 0.5000 1
Lu Lu2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2301 1
] | 5.242 | 0.685 |
MP | Cs2KAgF6 | data_[Cs8K4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4071]
_cell_length_b [9.4071]
_cell_length_c [9.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAgF6]
_chemical_formula_sum '[Cs8 K4 Ag4 F24]'
_cell_volume [832.4707]
_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
K K1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2260 1
] | 0.637 | 0.2397 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pban]
_cell_length_a [8.7480]
_cell_length_b [9.8404]
_cell_length_c [3.8788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [50]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [333.9012]
_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
[
Si Si0 8 0.1740 0.1079 0.3458 1
O O1 4 0.0000 0.1356 0.5000 1
O O2 4 0.1443 0.0000 0.0000 1
O O3 4 0.1998 0.5000 0.5000 1
O O4 4 0.2500 0.2500 0.5000 1
] | 1.382 | 0.3769 |
MP | LaB5HO10 | data_[La4B20H4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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_1/c]
_cell_length_a [6.5843]
_cell_length_b [10.4992]
_cell_length_c [11.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaB5HO10]
_chemical_formula_sum '[La4 B20 H4 O40]'
_cell_volume [707.8478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2281 0.1424 0.8692 1
B B1 4 0.0017 0.2360 0.5775 1
B B2 4 0.2609 0.6293 0.6056 1
B B3 4 0.3082 0.6599 0.3874 1
B B4 4 0.3143 0.0054 0.3013 1
B B5 4 0.4360 0.1780 0.6615 1
H H6 4 0.2595 0.5988 0.1996 1
O O7 4 0.0569 0.7121 0.5446 1
O O8 4 0.1319 0.7423 0.8546 1
O O9 4 0.1842 0.5290 0.6730 1
O O10 4 0.1976 0.1731 0.6405 1
O O11 4 0.2372 0.1065 0.3514 1
O O12 4 0.2510 0.5673 0.2791 1
O O13 4 0.3225 0.5795 0.5006 1
O O14 4 0.4485 0.7005 0.6965 1
O O15 4 0.4731 0.2185 0.0838 1
O O16 4 0.4938 0.0539 0.6236 1
] | 0.149 | 0.087 |
MP | ZnSiH12(OF)6 | data_[Zn3Si3H36O18F18]
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
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 [R-3]
_cell_length_a [9.5633]
_cell_length_b [9.5633]
_cell_length_c [9.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSiH12(OF)6]
_chemical_formula_sum '[Zn3 Si3 H36 O18 F18]'
_cell_volume [779.4455]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Si Si1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0133 0.1787 0.7793 1
H H3 18 0.0367 0.5789 0.7749 1
O O4 18 0.0037 0.8203 0.1223 1
F F5 18 0.0336 0.1608 0.6009 1
] | 5.396 | 0.6923 |
MP | NaY(IO3)4 | data_[Na8Y8I32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [31.7415]
_cell_length_b [5.6532]
_cell_length_c [12.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaY(IO3)4]
_chemical_formula_sum '[Na8 Y8 I32 O96]'
_cell_volume [2269.3703]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3140 0.2796 0.5293 1
Na Na1 4 0.3889 0.2270 0.9349 1
Y Y2 4 0.2731 0.2890 0.8238 1
Y Y3 4 0.4775 0.3102 0.3295 1
I I4 4 0.0547 0.2653 0.2310 1
I I5 4 0.0942 0.1733 0.9618 1
I I6 4 0.1575 0.3156 0.6875 1
I I7 4 0.1969 0.2411 0.4157 1
I I8 4 0.2532 0.1923 0.1196 1
I I9 4 0.3575 0.2419 0.2830 1
I I10 4 0.4155 0.3010 0.6245 1
I I11 4 0.4959 0.2011 0.0355 1
O O12 4 0.0104 0.0580 0.2049 1
O O13 4 0.0280 0.4726 0.3197 1
O O14 4 0.0440 0.0531 0.9069 1
O O15 4 0.0506 0.4327 0.1061 1
O O16 4 0.0972 0.0001 0.0839 1
O O17 4 0.1200 0.4760 0.7694 1
O O18 4 0.1296 0.0022 0.8777 1
O O19 4 0.1566 0.4974 0.5677 1
O O20 4 0.2001 0.0571 0.5361 1
O O21 4 0.2062 0.4390 0.7500 1
O O22 4 0.2218 0.0344 0.3222 1
O O23 4 0.2439 0.4274 0.4433 1
O O24 4 0.2766 0.0855 0.6669 1
O O25 4 0.2837 0.1782 0.9986 1
O O26 4 0.2880 0.4046 0.1921 1
O O27 4 0.3287 0.0028 0.3491 1
O O28 4 0.3360 0.4846 0.3663 1
O O29 4 0.3771 0.4811 0.0797 1
O O30 4 0.3779 0.0564 0.6304 1
O O31 4 0.4068 0.1760 0.3579 1
O O32 4 0.4205 0.3962 0.7641 1
O O33 4 0.4609 0.4152 0.9655 1
O O34 4 0.4651 0.1707 0.1572 1
O O35 4 0.4727 0.0630 0.4758 1
] | 3.315 | 0.5721 |
MP | LiCaN | data_[Li4Ca4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5058]
_cell_length_b [3.6747]
_cell_length_c [5.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaN]
_chemical_formula_sum '[Li4 Ca4 N4]'
_cell_volume [173.5510]
_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 0.0476 0.2500 0.5747 1
Ca Ca1 4 0.1563 0.2500 0.0266 1
N N2 4 0.0928 0.7500 0.7408 1
] | 1.378 | 0.3764 |
MP | LiZnAs | data_[Li4Zn4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9785]
_cell_length_b [5.9785]
_cell_length_c [5.9785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiZnAs]
_chemical_formula_sum '[Li4 Zn4 As4]'
_cell_volume [213.6837]
_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 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.2500 0.2500 0.7500 1
As As2 4 0.0000 0.0000 0.0000 1
] | 0.552 | 0.2187 |
MP | B3C10N3 | data_[B6C20N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.1131]
_cell_length_b [5.0128]
_cell_length_c [8.6636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [B3C10N3]
_chemical_formula_sum '[B6 C20 N6]'
_cell_volume [308.9141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2500 0.0000 0.5070 1
B B1 2 0.2500 0.5000 0.0042 1
B B2 2 0.2500 0.5000 0.3434 1
C C3 4 0.2500 0.2411 0.0889 1
C C4 4 0.2500 0.2412 0.2524 1
C C5 4 0.2500 0.2548 0.5952 1
C C6 2 0.2500 0.0000 0.0033 1
C C7 2 0.2500 0.0000 0.3336 1
C C8 2 0.2500 0.0000 0.8367 1
C C9 2 0.2500 0.5000 0.8362 1
N N10 4 0.2500 0.2515 0.7539 1
N N11 2 0.2500 0.5000 0.5185 1
] | 0.172 | 0.0968 |
MP | Li10BrN3 | data_[Li10Br1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.4411]
_cell_length_b [7.4411]
_cell_length_c [3.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Li10BrN3]
_chemical_formula_sum '[Li10 Br1 N3]'
_cell_volume [185.9638]
_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 3 0.0167 0.5084 0.5000 1
Li Li1 3 0.1672 0.3344 0.0000 1
Li Li2 3 0.4433 0.2217 0.0000 1
Li Li3 1 0.3333 0.6667 0.0000 1
Br Br4 1 0.0000 0.0000 0.5000 1
N N5 3 0.0173 0.5086 0.0000 1
] | 1.367 | 0.3747 |
MP | Mg2SiO4 | data_[Mg8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.8005]
_cell_length_b [9.5064]
_cell_length_c [9.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg8 Si4 O16]'
_cell_volume [252.1357]
_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 0.1397 0.1462 1
Mg Mg1 4 0.0000 0.3922 0.3149 1
Si Si2 4 0.0000 0.1265 0.5009 1
O O3 4 0.0000 0.0452 0.3375 1
O O4 4 0.0000 0.2043 0.6733 1
O O5 4 0.0000 0.2533 0.9546 1
O O6 4 0.0000 0.4947 0.0618 1
] | 4.458 | 0.6445 |
MP | CsGaS3 | data_[Cs4Ga4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7462]
_cell_length_b [12.7374]
_cell_length_c [6.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGaS3]
_chemical_formula_sum '[Cs4 Ga4 S12]'
_cell_volume [615.8597]
_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 0.2528 0.0829 0.2809 1
Ga Ga1 4 0.1904 0.7292 0.1434 1
S S2 4 0.0202 0.6762 0.8120 1
S S3 4 0.3079 0.5856 0.3556 1
S S4 4 0.4400 0.6724 0.6307 1
] | 2.647 | 0.5188 |
MP | Li3Co2(SiO4)2 | data_[Li6Co4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5077]
_cell_length_b [7.5630]
_cell_length_c [6.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Co2(SiO4)2]
_chemical_formula_sum '[Li6 Co4 Si4 O16]'
_cell_volume [358.0378]
_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 0.1772 0.9948 0.2642 1
Li Li1 2 0.0000 0.3081 0.0000 1
Co Co2 2 0.0000 0.3326 0.5000 1
Co Co3 2 0.0000 0.6745 0.0000 1
Si Si4 4 0.1763 0.0003 0.7551 1
O O5 4 0.0373 0.8305 0.7830 1
O O6 4 0.0413 0.1722 0.7490 1
O O7 4 0.1912 0.5078 0.0262 1
O O8 4 0.2111 0.4793 0.4593 1
] | 0.511 | 0.208 |
MP | Pb3N2 | data_[Pb12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8632]
_cell_length_b [3.5557]
_cell_length_c [12.6255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pb3N2]
_chemical_formula_sum '[Pb12 N8]'
_cell_volume [487.6815]
_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
[
Pb Pb0 4 0.0367 0.7500 0.3851 1
Pb Pb1 4 0.0843 0.2500 0.9016 1
Pb Pb2 4 0.2230 0.2500 0.1387 1
N N3 4 0.0893 0.7500 0.5654 1
N N4 4 0.1167 0.7500 0.0303 1
] | 0.481 | 0.1999 |
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