Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Ag3SI3 | data_[Ag3S1I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [14.1366]
_cell_length_b [14.2675]
_cell_length_c [17.4121]
_cell_angle_alpha [91.3717]
_cell_angle_beta [90.1505]
_cell_angle_gamma [107.7404]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag3SI3]
_chemical_formula_sum '[Ag3 S1 I3]'
_cell_volume [3343.7774]
_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 1 0.6184 0.9037 0.8843 1
Ag Ag1 1 0.8840 0.6186 0.9039 1
Ag Ag2 1 0.8932 0.8714 0.6262 1
S S3 1 0.9990 0.9989 0.9994 1
I I4 1 0.0001 0.0006 0.5363 1
I I5 1 0.5446 0.9900 0.9878 1
I I6 1 0.9885 0.5445 0.9896 1
] | 0.28 | 1.121 | 0.1379 | 0.4847 |
MP | Te2W3(CO)15 | data_[Te8W12C60O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [11.0227]
_cell_length_b [11.0227]
_cell_length_c [21.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Te2W3(CO)15]
_chemical_formula_sum '[Te8 W12 C60 O60]'
_cell_volume [2620.2797]
_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
[
Te Te0 8 0.0362 0.1181 0.7823 1
W W1 8 0.1866 0.2202 0.3025 1
W W2 4 0.2115 0.7885 0.2500 1
C C3 8 0.0056 0.2746 0.2997 1
C C4 8 0.1123 0.6484 0.2923 1
C C5 8 0.1180 0.1456 0.6184 1
C C6 8 0.1338 0.6616 0.9479 1
C C7 8 0.1393 0.7313 0.6089 1
C C8 8 0.1498 0.7247 0.1649 1
C C9 8 0.1654 0.7141 0.4777 1
C C10 4 0.1565 0.1565 0.0000 1
O O11 8 0.0335 0.6289 0.9475 1
O O12 8 0.0577 0.7565 0.6412 1
O O13 8 0.0627 0.5663 0.3140 1
O O14 8 0.0657 0.1186 0.5738 1
O O15 8 0.0948 0.7240 0.4377 1
O O16 8 0.0952 0.6946 0.7973 1
O O17 8 0.1185 0.6851 0.1178 1
O O18 4 0.0822 0.0822 0.0000 1
] | 1.235 | 0.484 | 0.3546 | 0.2895 |
MP | MnInF3 | data_[Mn1In1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3091]
_cell_length_b [4.3111]
_cell_length_c [4.3132]
_cell_angle_alpha [89.7999]
_cell_angle_beta [89.5255]
_cell_angle_gamma [89.9299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnInF3]
_chemical_formula_sum '[Mn1 In1 F3]'
_cell_volume [80.1243]
_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
[
Mn Mn0 1 0.4875 0.4985 0.4949 1
In In1 1 0.9960 0.9965 0.9906 1
F F2 1 0.4828 0.9993 0.4993 1
F F3 1 0.4871 0.5002 0.9966 1
F F4 1 0.9866 0.5056 0.5086 1
] | 2.476 | 0.032 | 0.5033 | 0.0383 |
MP | SnTe4Pb3 | data_[Sn1Te4Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6249]
_cell_length_b [4.6249]
_cell_length_c [13.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SnTe4Pb3]
_chemical_formula_sum '[Sn1 Te4 Pb3]'
_cell_volume [280.1497]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.0000 0.0000 0.2481 1
Te Te2 1 0.5000 0.5000 0.0000 1
Te Te3 1 0.5000 0.5000 0.5000 1
Pb Pb4 2 0.5000 0.5000 0.2498 1
Pb Pb5 1 0.0000 0.0000 0.5000 1
] | 0.413 | 0.006 | 0.1805 | 0.0101 |
MP | BaGe2O5 | data_[Ba16Ge32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [9.6956]
_cell_length_b [13.2697]
_cell_length_c [13.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaGe2O5]
_chemical_formula_sum '[Ba16 Ge32 O80]'
_cell_volume [1720.5586]
_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
[
Ba Ba0 4 0.1212 0.7463 0.8660 1
Ba Ba1 4 0.1374 0.2475 0.3843 1
Ba Ba2 4 0.3870 0.5139 0.8671 1
Ba Ba3 4 0.3878 0.0096 0.8684 1
Ge Ge4 4 0.0125 0.0002 0.7386 1
Ge Ge5 4 0.2402 0.6311 0.5914 1
Ge Ge6 4 0.2407 0.6321 0.1204 1
Ge Ge7 4 0.2502 0.1065 0.1134 1
Ge Ge8 4 0.2645 0.1515 0.6084 1
Ge Ge9 4 0.4743 0.7454 0.4831 1
Ge Ge10 4 0.4806 0.2266 0.2605 1
Ge Ge11 2 0.0000 0.0000 0.0000 1
Ge Ge12 2 0.0000 0.0000 0.5000 1
O O13 4 0.0519 0.1261 0.7547 1
O O14 4 0.0546 0.0586 0.1501 1
O O15 4 0.0676 0.6254 0.5363 1
O O16 4 0.0683 0.6295 0.0351 1
O O17 4 0.1025 0.0075 0.3723 1
O O18 4 0.1569 0.5843 0.2355 1
O O19 4 0.1628 0.2367 0.0881 1
O O20 4 0.1729 0.0409 0.5709 1
O O21 4 0.1772 0.0525 0.9876 1
O O22 4 0.2195 0.7375 0.6682 1
O O23 4 0.3114 0.5281 0.6621 1
O O24 4 0.3185 0.1522 0.2436 1
O O25 4 0.3276 0.6495 0.4816 1
O O26 4 0.3346 0.6507 0.0056 1
O O27 4 0.3622 0.1426 0.7216 1
O O28 4 0.3856 0.1530 0.5105 1
O O29 4 0.4135 0.1322 0.0533 1
O O30 4 0.4141 0.6106 0.1973 1
O O31 4 0.4177 0.7328 0.8414 1
O O32 4 0.4813 0.2103 0.8796 1
] | 2.774 | 0.038 | 0.5298 | 0.0438 |
MP | CsInH2(SeO4)2 | data_[Cs4In4H8Se8O32]
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
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0447]
_cell_length_b [15.8301]
_cell_length_c [6.8814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsInH2(SeO4)2]
_chemical_formula_sum '[Cs4 In4 H8 Se8 O32]'
_cell_volume [1041.1731]
_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 0.4020 0.7500 1
In In1 4 0.0000 0.2264 0.2500 1
H H2 8 0.0144 0.0515 0.2054 1
Se Se3 8 0.2402 0.1446 0.7070 1
O O4 8 0.0919 0.1935 0.5575 1
O O5 8 0.1633 0.2722 0.1535 1
O O6 8 0.1657 0.3956 0.4296 1
O O7 8 0.2008 0.0830 0.8712 1
] | 2.649 | 0.3 | 0.519 | 0.2088 |
MP | Li2PWCO7 | data_[Li4P2W2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9982]
_cell_length_b [6.6897]
_cell_length_c [8.8146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2PWCO7]
_chemical_formula_sum '[Li4 P2 W2 C2 O14]'
_cell_volume [293.4280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2574 0.0198 0.2215 1
P P1 2 0.2301 0.7500 0.5924 1
W W2 2 0.2902 0.2500 0.6561 1
C C3 2 0.2097 0.2500 0.9449 1
O O4 4 0.3438 0.5656 0.6819 1
O O5 2 0.0071 0.2500 0.8347 1
O O6 2 0.0839 0.2500 0.4221 1
O O7 2 0.1718 0.2500 0.0848 1
O O8 2 0.3187 0.7500 0.4279 1
O O9 2 0.4480 0.2500 0.8942 1
] | 3.821 | 0.101 | 0.6065 | 0.0936 |
MP | Rb4(BS)9 | data_[Rb8B18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1816]
_cell_length_b [10.3411]
_cell_length_c [10.8075]
_cell_angle_alpha [92.1618]
_cell_angle_beta [104.3946]
_cell_angle_gamma [109.6368]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4(BS)9]
_chemical_formula_sum '[Rb8 B18 S18]'
_cell_volume [1028.8739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1816 0.6196 0.2479 1
Rb Rb1 2 0.2483 0.3774 0.5292 1
Rb Rb2 2 0.3530 0.9927 0.6252 1
Rb Rb3 2 0.3858 0.6263 0.8710 1
B B4 2 0.0092 0.9589 0.8515 1
B B5 2 0.0485 0.8597 0.9770 1
B B6 2 0.0620 0.1352 0.9177 1
B B7 2 0.0738 0.7414 0.7460 1
B B8 2 0.1264 0.9762 0.1259 1
B B9 2 0.1323 0.1433 0.0881 1
B B10 2 0.1675 0.0336 0.9813 1
B B11 2 0.3299 0.2359 0.8561 1
B B12 2 0.3632 0.1804 0.3120 1
S S13 2 0.0254 0.8923 0.6958 1
S S14 2 0.0921 0.7113 0.9177 1
S S15 2 0.0967 0.6284 0.6336 1
S S16 2 0.1594 0.2728 0.8318 1
S S17 2 0.2771 0.9884 0.2716 1
S S18 2 0.2853 0.2854 0.2024 1
S S19 2 0.3461 0.0903 0.9446 1
S S20 2 0.4731 0.3399 0.7973 1
S S21 2 0.4858 0.7423 0.5512 1
] | 3.14 | 0.0 | 0.5591 | 0.0 |
MP | AsS4N4F5 | data_[As4S16N16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9434]
_cell_length_b [10.6610]
_cell_length_c [12.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsS4N4F5]
_chemical_formula_sum '[As4 S16 N16 F20]'
_cell_volume [1011.7411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.3677 0.6836 0.2864 1
S S1 4 0.0342 0.1486 0.6070 1
S S2 4 0.1715 0.5762 0.6430 1
S S3 4 0.1781 0.1735 0.8556 1
S S4 4 0.3003 0.5464 0.8747 1
N N5 4 0.0385 0.1079 0.8984 1
N N6 4 0.1192 0.2099 0.7272 1
N N7 4 0.1439 0.5711 0.9231 1
N N8 4 0.2803 0.6412 0.7675 1
F F9 4 0.1542 0.6336 0.1882 1
F F10 4 0.2847 0.6635 0.3977 1
F F11 4 0.4231 0.2369 0.1154 1
F F12 4 0.4454 0.7067 0.1736 1
F F13 4 0.4459 0.5271 0.3017 1
] | 1.92 | 0.269 | 0.4462 | 0.1933 |
MP | Li4Ti3(FeO4)3 | data_[Li4Ti3Fe3O12]
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 [P-1]
_cell_length_a [6.0138]
_cell_length_b [6.0449]
_cell_length_c [6.7038]
_cell_angle_alpha [103.3502]
_cell_angle_beta [102.4756]
_cell_angle_gamma [91.1012]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ti3(FeO4)3]
_chemical_formula_sum '[Li4 Ti3 Fe3 O12]'
_cell_volume [230.9050]
_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 0.1739 0.6653 0.6652 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.5000 0.0000 0.0000 1
Ti Ti3 2 0.1719 0.1740 0.6475 1
Ti Ti4 1 0.5000 0.5000 0.0000 1
Fe Fe5 2 0.3362 0.8235 0.3377 1
Fe Fe6 1 0.0000 0.5000 0.0000 1
O O7 2 0.0647 0.6051 0.3225 1
O O8 2 0.0709 0.0653 0.3467 1
O O9 2 0.2484 0.2669 0.9777 1
O O10 2 0.2604 0.7303 0.0067 1
O O11 2 0.3995 0.9490 0.6617 1
O O12 2 0.4103 0.4085 0.6902 1
] | 0.06 | 0.089 | 0.0434 | 0.0849 |
MP | Li(CoO2)2 | data_[Li8Co16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7399]
_cell_length_b [9.9176]
_cell_length_c [9.4043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li(CoO2)2]
_chemical_formula_sum '[Li8 Co16 O32]'
_cell_volume [535.3508]
_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 0.0000 0.0007 0.5042 1
Li Li1 4 0.0000 0.3322 0.6052 1
Co Co2 8 0.2459 0.4161 0.2875 1
Co Co3 4 0.0000 0.1691 0.2867 1
Co Co4 4 0.0000 0.3349 0.0130 1
O O5 8 0.2241 0.2645 0.1629 1
O O6 8 0.2487 0.0780 0.3947 1
O O7 4 0.0000 0.0001 0.1937 1
O O8 4 0.0000 0.1635 0.8952 1
O O9 4 0.0000 0.3336 0.3891 1
O O10 4 0.0000 0.4821 0.1659 1
] | 0.905 | 0.074 | 0.2971 | 0.0737 |
MP | Li4Co7O3F13 | data_[Li4Co7O3F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0652]
_cell_length_b [6.0932]
_cell_length_c [10.5398]
_cell_angle_alpha [105.4849]
_cell_angle_beta [91.4875]
_cell_angle_gamma [118.9893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co7O3F13]
_chemical_formula_sum '[Li4 Co7 O3 F13]'
_cell_volume [322.7186]
_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 0.1738 0.8787 0.0576 1
Li Li1 1 0.3138 0.1056 0.4405 1
Li Li2 1 0.6895 0.9098 0.5590 1
Li Li3 1 0.8403 0.1222 0.9388 1
Co Co4 1 0.2282 0.4910 0.7502 1
Co Co5 1 0.2344 0.9990 0.7712 1
Co Co6 1 0.2464 0.4933 0.2515 1
Co Co7 1 0.4979 0.4891 0.0013 1
Co Co8 1 0.7416 0.9969 0.2491 1
Co Co9 1 0.7704 0.4973 0.7470 1
Co Co10 1 0.9811 0.4928 0.5004 1
O O11 1 0.1323 0.7540 0.8583 1
O O12 1 0.1727 0.2636 0.8670 1
O O13 1 0.8948 0.2918 0.6262 1
F F14 1 0.1134 0.2438 0.3710 1
F F15 1 0.1382 0.7205 0.3840 1
F F16 1 0.3573 0.2648 0.1226 1
F F17 1 0.3601 0.7710 0.6339 1
F F18 1 0.3704 0.7376 0.1272 1
F F19 1 0.3857 0.2524 0.6399 1
F F20 1 0.6040 0.7552 0.3635 1
F F21 1 0.6220 0.7193 0.8643 1
F F22 1 0.6223 0.2491 0.8731 1
F F23 1 0.6347 0.2315 0.3754 1
F F24 1 0.8418 0.7582 0.1155 1
F F25 1 0.8896 0.2375 0.1337 1
F F26 1 0.8932 0.7738 0.6277 1
] | 0.223 | 0.084 | 0.1171 | 0.0813 |
MP | Sm2Ta2Cl2O7 | data_[Sm4Ta4Cl4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4628]
_cell_length_b [3.9371]
_cell_length_c [6.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Ta2Cl2O7]
_chemical_formula_sum '[Sm4 Ta4 Cl4 O14]'
_cell_volume [385.0431]
_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
[
Sm Sm0 4 0.1933 0.5000 0.1632 1
Ta Ta1 4 0.0350 0.0000 0.8003 1
Cl Cl2 4 0.1801 0.5000 0.5657 1
O O3 4 0.0467 0.5000 0.8399 1
O O4 4 0.0821 0.0000 0.1544 1
O O5 4 0.1763 0.0000 0.9331 1
O O6 2 0.0000 0.0000 0.5000 1
] | 3.125 | 0.0 | 0.5579 | 0.0 |
MP | Na2V3P2O13 | data_[Na8V12P8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [10.5348]
_cell_length_b [12.2233]
_cell_length_c [8.3952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Na2V3P2O13]
_chemical_formula_sum '[Na8 V12 P8 O52]'
_cell_volume [1081.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2192 0.0365 0.1034 1
V V1 8 0.0197 0.1341 0.7552 1
V V2 4 0.2500 0.7500 0.0677 1
P P3 8 0.0089 0.1205 0.3687 1
O O4 8 0.0563 0.2089 0.2502 1
O O5 8 0.0574 0.0101 0.3008 1
O O6 8 0.0743 0.1387 0.5336 1
O O7 8 0.1035 0.6536 0.6114 1
O O8 8 0.1370 0.6200 0.1135 1
O O9 8 0.1453 0.0890 0.8508 1
O O10 4 0.2500 0.7500 0.3707 1
] | 1.776 | 0.0 | 0.4292 | 0.0 |
MP | As2Rh | data_[As8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1505]
_cell_length_b [6.1674]
_cell_length_c [6.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Rh]
_chemical_formula_sum '[As8 Rh4]'
_cell_volume [216.0808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1551 0.1277 0.8700 1
As As1 4 0.3384 0.6304 0.1824 1
Rh Rh2 4 0.2720 0.0004 0.2898 1
] | 0.263 | 0.0 | 0.1319 | 0.0 |
MP | LiH13(CN2)2 | data_[Li2H26C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.6468]
_cell_length_b [8.6468]
_cell_length_c [5.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [LiH13(CN2)2]
_chemical_formula_sum '[Li2 H26 C4 N8]'
_cell_volume [401.4862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
H H1 8 0.0805 0.1796 0.8978 1
H H2 8 0.0900 0.2728 0.6322 1
H H3 8 0.1441 0.7743 0.2917 1
H H4 2 0.0000 0.5000 0.9817 1
C C5 2 0.0000 0.5000 0.1830 1
C C6 2 0.0000 0.5000 0.4156 1
N N7 8 0.1093 0.1668 0.7144 1
] | 4.364 | 0.128 | 0.6392 | 0.112 |
MP | Li8Mn(O2F)2 | data_[Li32Mn4O16F8]
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 [Cmc2_1]
_cell_length_a [9.8210]
_cell_length_b [5.7299]
_cell_length_c [10.8821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li8Mn(O2F)2]
_chemical_formula_sum '[Li32 Mn4 O16 F8]'
_cell_volume [612.3791]
_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 0.1521 0.1543 0.2635 1
Li Li1 8 0.1616 0.4932 0.9028 1
Li Li2 8 0.1887 0.1963 0.6388 1
Li Li3 4 0.0000 0.3132 0.7739 1
Li Li4 4 0.0000 0.4079 0.1276 1
Mn Mn5 4 0.0000 0.0258 0.0003 1
O O6 8 0.1697 0.4961 0.2185 1
O O7 4 0.0000 0.0157 0.6849 1
O O8 4 0.0000 0.3497 0.9510 1
F F9 8 0.1740 0.1779 0.4505 1
] | 2.467 | 0.09 | 0.5025 | 0.0857 |
MP | Li4Fe2P4H3O16 | data_[Li4Fe2P4H3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9262]
_cell_length_b [7.6812]
_cell_length_c [8.3488]
_cell_angle_alpha [91.3979]
_cell_angle_beta [91.0351]
_cell_angle_gamma [103.2667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2P4H3O16]
_chemical_formula_sum '[Li4 Fe2 P4 H3 O16]'
_cell_volume [307.2992]
_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 0.1206 0.6799 0.6476 1
Li Li1 1 0.3945 0.8525 0.1279 1
Li Li2 1 0.5850 0.1511 0.8771 1
Li Li3 1 0.8823 0.3192 0.3505 1
Fe Fe4 1 0.4973 0.0022 0.4986 1
Fe Fe5 1 0.9991 0.4963 0.0032 1
P P6 1 0.1094 0.2542 0.6690 1
P P7 1 0.3767 0.2393 0.1512 1
P P8 1 0.6231 0.7536 0.8473 1
P P9 1 0.8853 0.7468 0.3311 1
H H10 1 0.4578 0.4724 0.6036 1
H H11 1 0.5414 0.5191 0.3804 1
H H12 1 0.9555 0.9771 0.9854 1
O O13 1 0.0074 0.6966 0.1724 1
O O14 1 0.1126 0.8257 0.4561 1
O O15 1 0.1578 0.3575 0.1725 1
O O16 1 0.2538 0.4464 0.5903 1
O O17 1 0.2571 0.0635 0.0545 1
O O18 1 0.3355 0.1508 0.6908 1
O O19 1 0.3829 0.6580 0.9527 1
O O20 1 0.4831 0.2029 0.3184 1
O O21 1 0.5167 0.8014 0.6857 1
O O22 1 0.6227 0.3478 0.0523 1
O O23 1 0.6610 0.8513 0.3081 1
O O24 1 0.7405 0.5556 0.4113 1
O O25 1 0.7519 0.9390 0.9427 1
O O26 1 0.8485 0.6439 0.8285 1
O O27 1 0.8838 0.1740 0.5437 1
O O28 1 0.9857 0.3037 0.8272 1
] | 1.585 | 0.021 | 0.4051 | 0.0275 |
MP | Ca11Cr7O28 | data_[Ca66Cr42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.8551]
_cell_length_b [10.8551]
_cell_length_c [38.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca11Cr7O28]
_chemical_formula_sum '[Ca66 Cr42 O168]'
_cell_volume [3927.5379]
_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
[
Ca Ca0 18 0.0439 0.5069 0.8761 1
Ca Ca1 18 0.1859 0.3897 0.5090 1
Ca Ca2 18 0.1904 0.7807 0.1152 1
Ca Ca3 6 0.0000 0.0000 0.0798 1
Ca Ca4 6 0.0000 0.0000 0.2734 1
Cr Cr5 18 0.0162 0.4857 0.0754 1
Cr Cr6 18 0.1635 0.3624 0.3081 1
Cr Cr7 6 0.0000 0.0000 0.0063 1
O O8 18 0.0025 0.8512 0.0261 1
O O9 18 0.0135 0.7829 0.3918 1
O O10 18 0.0223 0.7326 0.1619 1
O O11 18 0.0444 0.5122 0.1194 1
O O12 18 0.0673 0.3650 0.0641 1
O O13 18 0.0803 0.1794 0.3137 1
O O14 18 0.0882 0.4186 0.8233 1
O O15 18 0.1731 0.0782 0.7305 1
O O16 18 0.1752 0.4294 0.2662 1
O O17 6 0.0000 0.0000 0.4602 1
] | 0.855 | 0.111 | 0.2872 | 0.1005 |
MP | InRhO3 | data_[In8Rh8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7086]
_cell_length_b [7.7086]
_cell_length_c [10.7916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InRhO3]
_chemical_formula_sum '[In8 Rh8 O24]'
_cell_volume [459.5138]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0465 0.2342 0.2760 1
In In1 4 0.4504 0.7448 0.7307 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
Rh Rh3 2 0.0000 0.0000 0.5000 1
Rh Rh4 2 0.5000 0.0000 0.0000 1
Rh Rh5 2 0.5000 0.0000 0.5000 1
O O6 4 0.0722 0.7475 0.9726 1
O O7 4 0.1463 0.5396 0.7487 1
O O8 4 0.2227 0.5961 0.2517 1
O O9 4 0.2819 0.0977 0.5343 1
O O10 4 0.3460 0.0268 0.1024 1
O O11 4 0.4252 0.2493 0.8983 1
] | 1.039 | 0.041 | 0.3219 | 0.0465 |
MP | YSb(PbO3)2 | data_[Y2Sb2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1776]
_cell_length_b [5.9117]
_cell_length_c [6.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YSb(PbO3)2]
_chemical_formula_sum '[Y2 Sb2 Pb4 O12]'
_cell_volume [295.5753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Pb Pb2 4 0.2460 0.0000 0.7272 1
O O3 8 0.0463 0.2597 0.3149 1
O O4 4 0.2339 0.5000 0.8089 1
] | 2.294 | 0.022 | 0.4859 | 0.0285 |
MP | Li8Nb(FeO4)3 | data_[Li8Nb1Fe3O12]
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 [P-1]
_cell_length_a [5.0031]
_cell_length_b [5.6884]
_cell_length_c [7.5807]
_cell_angle_alpha [80.3485]
_cell_angle_beta [89.9336]
_cell_angle_gamma [89.9620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Nb(FeO4)3]
_chemical_formula_sum '[Li8 Nb1 Fe3 O12]'
_cell_volume [212.6910]
_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 0.0014 0.8373 0.1853 1
Li Li1 2 0.0056 0.8444 0.6720 1
Li Li2 2 0.4931 0.3600 0.1801 1
Li Li3 2 0.4968 0.3522 0.6616 1
Nb Nb4 1 0.5000 0.0000 0.0000 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.5000 1
Fe Fe7 1 0.5000 0.0000 0.5000 1
O O8 2 0.1444 0.4961 0.7436 1
O O9 2 0.1754 0.1750 0.0709 1
O O10 2 0.1797 0.8113 0.4300 1
O O11 2 0.3126 0.3232 0.4287 1
O O12 2 0.3272 0.6763 0.0724 1
O O13 2 0.3585 0.9974 0.7501 1
] | 0.043 | 0.096 | 0.0335 | 0.09 |
MP | H6CNF | data_[H18C3N3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4865]
_cell_length_b [4.4865]
_cell_length_c [13.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [H6CNF]
_chemical_formula_sum '[H18 C3 N3 F3]'
_cell_volume [237.9908]
_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
[
H H0 9 0.0762 0.5381 0.3096 1
H H1 9 0.2010 0.4019 0.1475 1
C C2 3 0.0000 0.0000 0.5085 1
N N3 3 0.0000 0.0000 0.6172 1
F F4 3 0.0000 0.0000 0.0016 1
] | 6.043 | 0.073 | 0.7209 | 0.0729 |
MP | YWN3 | data_[Y8W8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1888]
_cell_length_b [9.6453]
_cell_length_c [6.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YWN3]
_chemical_formula_sum '[Y8 W8 N24]'
_cell_volume [630.6234]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0902 0.7500 1
Y Y1 4 0.0000 0.2887 0.2500 1
W W2 8 0.2092 0.4109 0.7249 1
N N3 8 0.1108 0.1085 0.1551 1
N N4 8 0.1305 0.2446 0.6601 1
N N5 8 0.1450 0.4885 0.4274 1
] | 2.28 | 0.0 | 0.4845 | 0.0 |
MP | Mn2Nb2Zn2O9 | data_[Mn4Nb4Zn4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.3233]
_cell_length_b [5.3233]
_cell_length_c [14.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mn2Nb2Zn2O9]
_chemical_formula_sum '[Mn4 Nb4 Zn4 O18]'
_cell_volume [357.9480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.3333 0.6667 0.0176 1
Nb Nb1 4 0.0000 0.0000 0.1439 1
Zn Zn2 4 0.3333 0.6667 0.7893 1
O O3 12 0.0256 0.3368 0.9117 1
O O4 6 0.0000 0.2865 0.2500 1
] | 1.746 | 0.034 | 0.4256 | 0.0402 |
MP | K2NaRhF6 | data_[K8Na4Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5197]
_cell_length_b [8.5197]
_cell_length_c [8.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaRhF6]
_chemical_formula_sum '[K8 Na4 Rh4 F24]'
_cell_volume [618.4062]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2361 1
] | 2.0 | 0.0 | 0.4551 | 0.0 |
MP | Ho3TaO7 | data_[Ho6Ta2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1115]
_cell_length_b [5.4438]
_cell_length_c [7.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ho3TaO7]
_chemical_formula_sum '[Ho6 Ta2 O14]'
_cell_volume [301.9428]
_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
[
Ho Ho0 2 0.2303 0.0294 0.4063 1
Ho Ho1 2 0.7560 0.0366 0.0855 1
Ho Ho2 2 0.9937 0.4938 0.4980 1
Ta Ta3 2 0.4937 0.4914 0.7379 1
O O4 2 0.1666 0.1892 0.6486 1
O O5 2 0.2863 0.3023 0.1365 1
O O6 2 0.4904 0.2381 0.5585 1
O O7 2 0.5168 0.2962 0.9540 1
O O8 2 0.7054 0.3049 0.3569 1
O O9 2 0.8640 0.1639 0.8543 1
O O10 2 0.9956 0.2872 0.2468 1
] | 3.544 | 0.13 | 0.5882 | 0.1133 |
MP | Fe5Bi4O13F | data_[Fe20Bi16O52F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_22_12]
_cell_length_a [8.4370]
_cell_length_b [8.4370]
_cell_length_c [18.4368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [94]
_chemical_formula_structural [Fe5Bi4O13F]
_chemical_formula_sum '[Fe20 Bi16 O52 F4]'
_cell_volume [1312.3972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1497 0.3362 0.7499 1
Fe Fe1 4 0.0000 0.0000 0.1695 1
Fe Fe2 4 0.0000 0.0000 0.3307 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.5000 1
Bi Bi5 8 0.1591 0.3280 0.4076 1
Bi Bi6 8 0.1595 0.3271 0.0931 1
O O7 8 0.0801 0.8602 0.4161 1
O O8 8 0.0805 0.8604 0.0839 1
O O9 8 0.0910 0.8648 0.2503 1
O O10 8 0.1235 0.2097 0.8363 1
O O11 8 0.1262 0.2091 0.6634 1
O O12 4 0.0000 0.5000 0.2498 1
O O13 4 0.1717 0.1717 0.5000 1
O O14 4 0.1720 0.1720 0.0000 1
F F15 4 0.0000 0.5000 0.0039 1
] | 2.07 | 0.027 | 0.4628 | 0.0335 |
MP | La3NbSe2(O2F)2 | data_[La12Nb4Se8O16F8]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4246]
_cell_length_b [4.0293]
_cell_length_c [18.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3NbSe2(O2F)2]
_chemical_formula_sum '[La12 Nb4 Se8 O16 F8]'
_cell_volume [840.6407]
_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 0.0038 0.2500 0.3934 1
La La1 4 0.0664 0.2500 0.8015 1
La La2 4 0.2062 0.7500 0.0318 1
Nb Nb3 4 0.1922 0.2500 0.1951 1
Se Se4 4 0.0066 0.2500 0.0797 1
Se Se5 4 0.2155 0.7500 0.4086 1
O O6 4 0.0522 0.2500 0.2550 1
O O7 4 0.1698 0.7500 0.1789 1
O O8 4 0.1857 0.7500 0.7614 1
O O9 4 0.2179 0.7500 0.5988 1
F F10 4 0.0619 0.2500 0.6685 1
F F11 4 0.0697 0.2500 0.5262 1
] | 1.459 | 0.0 | 0.388 | 0.0 |
MP | K3ReN3 | data_[K6Re2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.2833]
_cell_length_b [8.2833]
_cell_length_c [5.8548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K3ReN3]
_chemical_formula_sum '[K6 Re2 N6]'
_cell_volume [347.9006]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.1219 0.3673 0.7500 1
Re Re1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1466 0.4257 0.2500 1
] | 0.044 | 0.162 | 0.0341 | 0.1336 |
MP | Nd4Mn3NiO12 | data_[Nd4Mn3Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4628]
_cell_length_b [5.6681]
_cell_length_c [7.8098]
_cell_angle_alpha [89.8119]
_cell_angle_beta [89.6296]
_cell_angle_gamma [89.4316]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd4Mn3NiO12]
_chemical_formula_sum '[Nd4 Mn3 Ni1 O12]'
_cell_volume [241.8022]
_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
[
Nd Nd0 2 0.0158 0.0589 0.7540 1
Nd Nd1 2 0.4877 0.5544 0.7525 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Ni Ni5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0865 0.5224 0.2566 1
O O7 2 0.2152 0.8011 0.9556 1
O O8 2 0.2173 0.8052 0.5496 1
O O9 2 0.2925 0.2983 0.5484 1
O O10 2 0.3032 0.2847 0.9532 1
O O11 2 0.4085 0.0247 0.2428 1
] | 0.101 | 0.004 | 0.0649 | 0.0073 |
MP | SnSe2(Cl4O)2 | data_[Sn4Se8Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7312]
_cell_length_b [9.6256]
_cell_length_c [16.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnSe2(Cl4O)2]
_chemical_formula_sum '[Sn4 Se8 Cl32 O8]'
_cell_volume [1570.6582]
_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
[
Sn Sn0 4 0.0000 0.1994 0.2500 1
Se Se1 8 0.1559 0.0575 0.8665 1
Cl Cl2 8 0.0029 0.3605 0.3581 1
Cl Cl3 8 0.0688 0.2358 0.9255 1
Cl Cl4 8 0.2369 0.0559 0.4745 1
Cl Cl5 8 0.2490 0.1596 0.2594 1
O O6 8 0.0050 0.0231 0.3368 1
] | 2.763 | 0.0 | 0.5288 | 0.0 |
MP | LiV(PO3)4 | data_[Li2V2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0183]
_cell_length_b [8.7542]
_cell_length_c [7.4044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV(PO3)4]
_chemical_formula_sum '[Li2 V2 P8 O24]'
_cell_volume [453.6640]
_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 0.3469 0.8647 0.6679 1
V V1 2 0.2275 0.4285 0.2277 1
P P2 2 0.0152 0.3724 0.5855 1
P P3 2 0.0820 0.0750 0.0929 1
P P4 2 0.3906 0.2337 0.5943 1
P P5 2 0.4287 0.8763 0.0753 1
O O6 2 0.0154 0.5457 0.0916 1
O O7 2 0.0196 0.4621 0.7741 1
O O8 2 0.0777 0.2348 0.1660 1
O O9 2 0.1066 0.4768 0.4519 1
O O10 2 0.1669 0.2368 0.6353 1
O O11 2 0.1770 0.8106 0.4669 1
O O12 2 0.3046 0.0320 0.0934 1
O O13 2 0.3079 0.7460 0.0149 1
O O14 2 0.4065 0.2843 0.3990 1
O O15 2 0.4074 0.4151 0.0393 1
O O16 2 0.4683 0.0812 0.6515 1
O O17 2 0.4777 0.3707 0.7186 1
] | 2.198 | 0.086 | 0.4762 | 0.0827 |
MP | CsCoPO4 | data_[Cs8Co8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [9.5159]
_cell_length_b [5.5635]
_cell_length_c [18.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCoPO4]
_chemical_formula_sum '[Cs8 Co8 P8 O32]'
_cell_volume [991.4505]
_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
[
Cs Cs0 4 0.2066 0.7430 0.5040 1
Cs Cs1 4 0.3099 0.7329 0.7504 1
Co Co2 4 0.0891 0.2248 0.6674 1
Co Co3 4 0.4162 0.2429 0.4120 1
P P4 4 0.0935 0.2270 0.8458 1
P P5 4 0.4173 0.2453 0.0966 1
O O6 4 0.0355 0.6057 0.1412 1
O O7 4 0.0515 0.5365 0.3633 1
O O8 4 0.1474 0.2480 0.7677 1
O O9 4 0.2135 0.1963 0.3973 1
O O10 4 0.2588 0.2070 0.1123 1
O O11 4 0.4391 0.2500 0.5156 1
O O12 4 0.4698 0.0148 0.6313 1
O O13 4 0.4953 0.5366 0.3691 1
] | 3.097 | 0.0 | 0.5558 | 0.0 |
MP | Cr3(OF)2 | data_[Cr24O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3690]
_cell_length_b [8.7002]
_cell_length_c [10.9252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3(OF)2]
_chemical_formula_sum '[Cr24 O16 F16]'
_cell_volume [763.8674]
_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
[
Cr Cr0 4 0.0764 0.2028 0.6383 1
Cr Cr1 4 0.0997 0.5742 0.6217 1
Cr Cr2 4 0.2340 0.6851 0.3319 1
Cr Cr3 4 0.3104 0.0190 0.4330 1
Cr Cr4 4 0.4031 0.1467 0.0085 1
Cr Cr5 4 0.4559 0.0772 0.7321 1
O O6 4 0.0652 0.6058 0.4247 1
O O7 4 0.1193 0.6056 0.8143 1
O O8 4 0.4052 0.5216 0.3825 1
O O9 4 0.4976 0.6337 0.9342 1
F F10 4 0.1914 0.2317 0.4126 1
F F11 4 0.2163 0.0101 0.6365 1
F F12 4 0.2928 0.1702 0.1787 1
F F13 4 0.3272 0.6961 0.6775 1
] | 1.579 | 0.122 | 0.4043 | 0.108 |
MP | Lu2PbSe4 | data_[Lu8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6117]
_cell_length_b [4.0691]
_cell_length_c [14.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu2PbSe4]
_chemical_formula_sum '[Lu8 Pb4 Se16]'
_cell_volume [756.8885]
_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 0.0602 0.7500 0.1124 1
Lu Lu1 4 0.0833 0.7500 0.5969 1
Pb Pb2 4 0.2405 0.7500 0.3331 1
Se Se3 4 0.0292 0.2500 0.7149 1
Se Se4 4 0.0893 0.7500 0.9244 1
Se Se5 4 0.1266 0.2500 0.4692 1
Se Se6 4 0.2054 0.2500 0.1679 1
] | 1.802 | 0.021 | 0.4324 | 0.0275 |
MP | LiIO3 | data_[Li2I2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.5400]
_cell_length_b [5.5400]
_cell_length_c [5.2830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiIO3]
_chemical_formula_sum '[Li2 I2 O6]'
_cell_volume [140.4204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0776 1
I I1 2 0.3333 0.6667 0.9985 1
O O2 6 0.0897 0.7492 0.8382 1
] | 3.686 | 0.001 | 0.5978 | 0.0024 |
MP | BaPO3F | data_[Ba8P8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4086]
_cell_length_b [8.8442]
_cell_length_c [9.3749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaPO3F]
_chemical_formula_sum '[Ba8 P8 O24 F8]'
_cell_volume [755.4354]
_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 4 0.0682 0.6785 0.7097 1
Ba Ba1 4 0.4723 0.1766 0.3077 1
P P2 4 0.2225 0.0566 0.5200 1
P P3 4 0.2779 0.5727 0.4685 1
O O4 4 0.1112 0.5716 0.4149 1
O O5 4 0.1664 0.0998 0.3581 1
O O6 4 0.1752 0.5980 0.0596 1
O O7 4 0.3344 0.5679 0.6363 1
O O8 4 0.3554 0.6873 0.3938 1
O O9 4 0.3854 0.0926 0.5830 1
F F10 4 0.1419 0.1795 0.6064 1
F F11 4 0.3266 0.0925 0.9172 1
] | 5.25 | 0.0 | 0.6854 | 0.0 |
MP | SnH4SNO4F | data_[Sn4H16S4N4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0548]
_cell_length_b [14.1244]
_cell_length_c [9.1451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH4SNO4F]
_chemical_formula_sum '[Sn4 H16 S4 N4 O16 F4]'
_cell_volume [651.5233]
_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
[
Sn Sn0 4 0.1143 0.7348 0.4617 1
H H1 4 0.0956 0.0872 0.2668 1
H H2 4 0.2476 0.0496 0.1194 1
H H3 4 0.3596 0.5636 0.7612 1
H H4 4 0.4149 0.1159 0.2494 1
S S5 4 0.2698 0.1289 0.7841 1
N N6 4 0.2354 0.1028 0.1944 1
O O7 4 0.1467 0.1448 0.6345 1
O O8 4 0.2035 0.0383 0.8452 1
O O9 4 0.2398 0.2116 0.8795 1
O O10 4 0.4124 0.6287 0.7356 1
F F11 4 0.2179 0.6615 0.1137 1
] | 3.379 | 0.138 | 0.5767 | 0.1185 |
MP | Gd4P6H16O23 | data_[Gd8P12H32O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [6.9865]
_cell_length_b [13.2461]
_cell_length_c [13.7507]
_cell_angle_alpha [70.7471]
_cell_angle_beta [89.8485]
_cell_angle_gamma [75.5970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd4P6H16O23]
_chemical_formula_sum '[Gd8 P12 H32 O46]'
_cell_volume [1159.2289]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0233 0.8665 0.6281 1
Gd Gd1 2 0.1572 0.1177 0.0995 1
Gd Gd2 2 0.3260 0.3819 0.8986 1
Gd Gd3 2 0.4922 0.3621 0.6199 1
P P4 2 0.0064 0.6500 0.8808 1
P P5 2 0.0187 0.5884 0.3079 1
P P6 2 0.1188 0.8963 0.3517 1
P P7 2 0.3389 0.6003 0.6414 1
P P8 2 0.4821 0.0937 0.3151 1
P P9 2 0.4931 0.1464 0.8815 1
H H10 2 0.0136 0.2469 0.8752 1
H H11 2 0.0266 0.1439 0.6831 1
H H12 2 0.0566 0.4721 0.3447 1
H H13 2 0.1072 0.8460 0.1006 1
H H14 2 0.1173 0.3860 0.1738 1
H H15 2 0.1950 0.3029 0.5266 1
H H16 2 0.2284 0.9322 0.9615 1
H H17 2 0.2668 0.5760 0.0565 1
H H18 2 0.2680 0.5886 0.1666 1
H H19 2 0.2815 0.9036 0.8610 1
H H20 2 0.3570 0.2278 0.4798 1
H H21 2 0.3717 0.1026 0.8339 1
H H22 2 0.4064 0.6431 0.9046 1
H H23 2 0.4678 0.0231 0.6489 1
H H24 2 0.4772 0.2616 0.1261 1
H H25 2 0.4936 0.6399 0.6674 1
O O26 2 0.0087 0.1718 0.9228 1
O O27 2 0.0330 0.7629 0.8102 1
O O28 2 0.0457 0.9246 0.4488 1
O O29 2 0.0476 0.3735 0.8104 1
O O30 2 0.1003 0.3245 0.0281 1
O O31 2 0.1163 0.0103 0.2702 1
O O32 2 0.1465 0.6908 0.6268 1
O O33 2 0.1476 0.3651 0.6335 1
O O34 2 0.1696 0.9239 0.9003 1
O O35 2 0.2021 0.5586 0.9167 1
O O36 2 0.2168 0.6152 0.3195 1
O O37 2 0.3038 0.9405 0.0857 1
O O38 2 0.3090 0.1335 0.3745 1
O O39 2 0.3160 0.8103 0.3695 1
O O40 2 0.3247 0.2950 0.4981 1
O O41 2 0.3318 0.8719 0.6661 1
O O42 2 0.3451 0.4894 0.7278 1
O O43 2 0.3528 0.5766 0.1123 1
O O44 2 0.3894 0.5678 0.5440 1
O O45 2 0.3937 0.1711 0.9747 1
O O46 2 0.4263 0.1305 0.1963 1
O O47 2 0.4860 0.3319 0.0729 1
O O48 2 0.4953 0.7403 0.1944 1
] | 2.75 | 0.027 | 0.5277 | 0.0335 |
MP | LiMgN | data_[Li4Mg4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2030]
_cell_length_b [3.5174]
_cell_length_c [5.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMgN]
_chemical_formula_sum '[Li4 Mg4 N4]'
_cell_volume [127.5693]
_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 0.0961 0.2500 0.5282 1
Mg Mg1 4 0.1441 0.2500 0.0204 1
N N2 4 0.1202 0.7500 0.7695 1
] | 2.206 | 0.003 | 0.477 | 0.0058 |
MP | Al2HgSe4 | data_[Al4Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.8806]
_cell_length_b [5.8806]
_cell_length_c [10.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2HgSe4]
_chemical_formula_sum '[Al4 Hg2 Se8]'
_cell_volume [377.7708]
_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
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.2274 0.2300 0.3619 1
] | 1.425 | 0.0 | 0.3831 | 0.0 |
MP | HgBr | data_[Hg4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9606]
_cell_length_b [4.9606]
_cell_length_c [11.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HgBr]
_chemical_formula_sum '[Hg4 Br4]'
_cell_volume [278.9621]
_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
[
Hg Hg0 4 0.0000 0.0000 0.1159 1
Br Br1 4 0.0000 0.0000 0.3432 1
] | 2.256 | 0.0 | 0.4821 | 0.0 |
MP | CeSe2 | data_[Ce3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7206]
_cell_length_b [7.7206]
_cell_length_c [4.2477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce3 Se6]'
_cell_volume [219.2744]
_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
[
Ce Ce0 2 0.3333 0.6667 0.5000 1
Ce Ce1 1 0.0000 0.0000 0.0000 1
Se Se2 3 0.0000 0.2592 0.5000 1
Se Se3 3 0.0000 0.5956 0.0000 1
] | 0.025 | 0.042 | 0.0219 | 0.0474 |
MP | CoAsSe | data_[Co4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.7723]
_cell_length_b [5.7723]
_cell_length_c [5.7723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CoAsSe]
_chemical_formula_sum '[Co4 As4 Se4]'
_cell_volume [192.3294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0018 0.0018 0.0018 1
As As1 4 0.1240 0.8760 0.3760 1
Se Se2 4 0.1231 0.6231 0.8769 1
] | 0.698 | 0.013 | 0.2538 | 0.0188 |
MP | Nd10Se14O | data_[Nd80Se112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.7679]
_cell_length_b [15.7679]
_cell_length_c [20.8053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Nd10Se14O]
_chemical_formula_sum '[Nd80 Se112 O8]'
_cell_volume [5172.7576]
_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
[
Nd Nd0 32 0.0045 0.1287 0.9345 1
Nd Nd1 32 0.1294 0.2233 0.1725 1
Nd Nd2 16 0.1340 0.1340 0.7500 1
Se Se3 32 0.0228 0.1314 0.6274 1
Se Se4 32 0.0382 0.1798 0.2964 1
Se Se5 32 0.1570 0.1788 0.0320 1
Se Se6 16 0.1457 0.2500 0.8750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.383 | 0.006 | 0.3771 | 0.0101 |
MP | ClO | data_[Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [15.0469]
_cell_length_b [15.0469]
_cell_length_c [16.2874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ClO]
_chemical_formula_sum '[Cl16 O16]'
_cell_volume [3687.6302]
_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
[
Cl Cl0 16 0.0000 0.0665 0.1959 1
O O1 16 0.0000 0.2463 0.0874 1
] | 1.692 | 0.216 | 0.4189 | 0.165 |
MP | LiInSe2 | data_[Li4In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6661]
_cell_length_b [5.6661]
_cell_length_c [11.2295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiInSe2]
_chemical_formula_sum '[Li4 In4 Se8]'
_cell_volume [360.5234]
_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
In In1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.0000 0.0000 0.2608 1
] | 0.415 | 0.115 | 0.1811 | 0.1033 |
MP | Li8Mn(O2F)2 | data_[Li16Mn2O8F4]
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 [P-1]
_cell_length_a [5.5675]
_cell_length_b [5.5742]
_cell_length_c [11.0893]
_cell_angle_alpha [75.9372]
_cell_angle_beta [76.1594]
_cell_angle_gamma [60.0953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Mn(O2F)2]
_chemical_formula_sum '[Li16 Mn2 O8 F4]'
_cell_volume [286.5198]
_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 0.0536 0.7240 0.8303 1
Li Li1 2 0.0896 0.4260 0.6706 1
Li Li2 2 0.2235 0.8882 0.3235 1
Li Li3 2 0.2370 0.1869 0.4871 1
Li Li4 2 0.3109 0.5907 0.1812 1
Li Li5 2 0.4121 0.0670 0.8146 1
Li Li6 2 0.4176 0.2722 0.0083 1
Li Li7 2 0.4284 0.7940 0.6862 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.5000 0.5000 0.5000 1
O O10 2 0.2363 0.5294 0.3765 1
O O11 2 0.2863 0.9602 0.1191 1
O O12 2 0.3584 0.7317 0.8759 1
O O13 2 0.4599 0.1334 0.6199 1
F F14 2 0.0396 0.3828 0.8554 1
F F15 2 0.1125 0.7787 0.6426 1
] | 2.771 | 0.071 | 0.5295 | 0.0714 |
MP | Na3NdCl6 | data_[Na12Nd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8375]
_cell_length_b [10.8375]
_cell_length_c [10.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3NdCl6]
_chemical_formula_sum '[Na12 Nd4 Cl24]'
_cell_volume [1272.8895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2502 1
] | 3.89 | 0.171 | 0.6109 | 0.139 |
MP | CaPbI4 | data_[Ca2Pb2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1342]
_cell_length_b [4.6132]
_cell_length_c [8.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca2 Pb2 I8]'
_cell_volume [562.4371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
I I2 4 0.1173 0.0000 0.4576 1
I I3 4 0.1191 0.5000 0.9441 1
] | 2.823 | 0.001 | 0.5339 | 0.0024 |
MP | Bi6Br7 | data_[Bi48Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [16.0173]
_cell_length_b [24.4622]
_cell_length_c [9.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Bi6Br7]
_chemical_formula_sum '[Bi48 Br56]'
_cell_volume [3602.4936]
_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
[
Bi Bi0 8 0.1564 0.6484 0.2446 1
Bi Bi1 8 0.1655 0.1949 0.1786 1
Bi Bi2 8 0.2181 0.0496 0.1833 1
Bi Bi3 4 0.0443 0.9124 0.5000 1
Bi Bi4 4 0.0744 0.1014 0.0000 1
Bi Bi5 4 0.0963 0.4008 0.0000 1
Bi Bi6 4 0.1145 0.5672 0.5000 1
Bi Bi7 4 0.1721 0.7331 0.5000 1
Bi Bi8 4 0.1783 0.3557 0.5000 1
Br Br9 8 0.0542 0.8359 0.2771 1
Br Br10 8 0.0806 0.4395 0.3067 1
Br Br11 8 0.2083 0.3307 0.1911 1
Br Br12 4 0.0000 0.0000 0.2762 1
Br Br13 4 0.0055 0.3040 0.0000 1
Br Br14 4 0.0393 0.2890 0.5000 1
Br Br15 4 0.0780 0.5564 0.0000 1
Br Br16 4 0.1320 0.1086 0.5000 1
Br Br17 4 0.1804 0.9392 0.0000 1
Br Br18 4 0.2191 0.9598 0.5000 1
Br Br19 4 0.2233 0.7555 0.0000 1
] | 1.446 | 0.059 | 0.3861 | 0.0618 |
MP | As5Pb3S10 | data_[As20Pb12S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7400]
_cell_length_b [8.1718]
_cell_length_c [26.4641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As5Pb3S10]
_chemical_formula_sum '[As20 Pb12 S40]'
_cell_volume [1833.7200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1420 0.1946 0.5675 1
As As1 4 0.2529 0.6570 0.1482 1
As As2 4 0.2896 0.6624 0.9527 1
As As3 4 0.3084 0.1494 0.3394 1
As As4 4 0.3890 0.0082 0.0478 1
Pb Pb5 4 0.0155 0.7264 0.8013 1
Pb Pb6 4 0.0977 0.0867 0.9208 1
Pb Pb7 4 0.4750 0.2372 0.7092 1
S S8 4 0.0544 0.5192 0.9115 1
S S9 4 0.1076 0.1756 0.8172 1
S S10 4 0.1644 0.1247 0.1336 1
S S11 4 0.1770 0.6705 0.5066 1
S S12 4 0.2578 0.5129 0.2218 1
S S13 4 0.2623 0.0029 0.2646 1
S S14 4 0.2917 0.6558 0.3888 1
S S15 4 0.3619 0.0297 0.6015 1
S S16 4 0.4074 0.1836 0.9856 1
S S17 4 0.4828 0.6850 0.6753 1
] | 0.488 | 0.031 | 0.2018 | 0.0374 |
MP | Rb2TbF6 | data_[Rb8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2386]
_cell_length_b [12.0109]
_cell_length_c [7.5097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2TbF6]
_chemical_formula_sum '[Rb8 Tb4 F24]'
_cell_volume [652.7595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0157 0.3410 0.9988 1
Tb Tb1 4 0.0000 0.0391 0.2500 1
F F2 8 0.0279 0.1016 0.9547 1
F F3 8 0.1884 0.1930 0.2677 1
F F4 8 0.1973 0.4948 0.2644 1
] | 0.037 | 0.013 | 0.0298 | 0.0188 |
MP | MgBeAl4O8 | data_[Mg4Be4Al16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6626]
_cell_length_b [5.6626]
_cell_length_c [18.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MgBeAl4O8]
_chemical_formula_sum '[Mg4 Be4 Al16 O32]'
_cell_volume [508.6632]
_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 2 0.0000 0.0000 0.1555 1
Mg Mg1 2 0.3333 0.6667 0.4054 1
Be Be2 2 0.3333 0.6667 0.2181 1
Be Be3 2 0.3333 0.6667 0.9547 1
Al Al4 6 0.0029 0.5015 0.5624 1
Al Al5 6 0.1633 0.3267 0.8135 1
Al Al6 2 0.0000 0.0000 0.4459 1
Al Al7 2 0.3333 0.6667 0.6871 1
O O8 6 0.0130 0.5065 0.7517 1
O O9 6 0.1474 0.2949 0.3746 1
O O10 6 0.1802 0.8198 0.9999 1
O O11 6 0.1841 0.3681 0.6214 1
O O12 2 0.0000 0.0000 0.2601 1
O O13 2 0.3333 0.6667 0.1215 1
O O14 2 0.3333 0.6667 0.5096 1
O O15 2 0.3333 0.6667 0.8669 1
] | 5.529 | 0.046 | 0.6984 | 0.0509 |
MP | CsPb2Cl5 | data_[Cs4Pb8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2731]
_cell_length_b [8.2731]
_cell_length_c [15.3328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsPb2Cl5]
_chemical_formula_sum '[Cs4 Pb8 Cl20]'
_cell_volume [1049.4515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2500 1
Pb Pb1 8 0.1697 0.3303 0.0000 1
Cl Cl2 16 0.1544 0.3456 0.3781 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
] | 3.816 | 0.014 | 0.6062 | 0.0199 |
MP | KSO4 | data_[K2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1618]
_cell_length_b [5.8569]
_cell_length_c [7.0273]
_cell_angle_alpha [104.9232]
_cell_angle_beta [104.2346]
_cell_angle_gamma [91.8296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSO4]
_chemical_formula_sum '[K2 S2 O8]'
_cell_volume [197.9510]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.4082 0.1932 0.2794 1
S S1 2 0.0924 0.2865 0.7514 1
O O2 2 0.0735 0.5352 0.9290 1
O O3 2 0.1826 0.8038 0.3651 1
O O4 2 0.2286 0.1261 0.8620 1
O O5 2 0.2504 0.3978 0.6481 1
] | 3.519 | 0.148 | 0.5865 | 0.1249 |
MP | Sr2ZnGe2O7 | data_[Sr4Zn2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.2578]
_cell_length_b [8.2578]
_cell_length_c [5.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2ZnGe2O7]
_chemical_formula_sum '[Sr4 Zn2 Ge4 O14]'
_cell_volume [368.2864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1657 0.3343 0.4927 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1429 0.6429 0.9529 1
O O3 8 0.0828 0.8210 0.7925 1
O O4 4 0.1384 0.6384 0.2749 1
O O5 2 0.0000 0.5000 0.8170 1
] | 3.116 | 0.0 | 0.5573 | 0.0 |
MP | Mn(CO3)2 | data_[Mn4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2793]
_cell_length_b [6.1383]
_cell_length_c [13.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mn(CO3)2]
_chemical_formula_sum '[Mn4 C8 O24]'
_cell_volume [443.4360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0593 0.8193 0.6688 1
C C1 4 0.0933 0.2966 0.6185 1
C C2 4 0.1271 0.1524 0.5248 1
O O3 4 0.0242 0.1495 0.2050 1
O O4 4 0.0437 0.1865 0.6978 1
O O5 4 0.1157 0.4974 0.6129 1
O O6 4 0.1366 0.6701 0.3645 1
O O7 4 0.1372 0.2387 0.4432 1
O O8 4 0.1394 0.9462 0.5401 1
] | 0.53 | 0.745 | 0.213 | 0.3811 |
MP | Li3CuB3O7 | data_[Li6Cu2B6O14]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4234]
_cell_length_b [8.8642]
_cell_length_c [9.5866]
_cell_angle_alpha [84.0190]
_cell_angle_beta [89.6290]
_cell_angle_gamma [86.5803]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CuB3O7]
_chemical_formula_sum '[Li6 Cu2 B6 O14]'
_cell_volume [288.8100]
_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 0.0114 0.5289 0.1346 1
Li Li1 2 0.4750 0.7558 0.0420 1
Li Li2 2 0.4963 0.4065 0.3609 1
Cu Cu3 2 0.1101 0.1648 0.4610 1
B B4 2 0.0515 0.7536 0.8365 1
B B5 2 0.2615 0.0136 0.7452 1
B B6 2 0.4406 0.2899 0.6966 1
O O7 2 0.0140 0.3302 0.0399 1
O O8 2 0.0197 0.2999 0.2907 1
O O9 2 0.1511 0.0012 0.6111 1
O O10 2 0.2297 0.8937 0.8491 1
O O11 2 0.3977 0.3058 0.5540 1
O O12 2 0.4044 0.1467 0.7825 1
O O13 2 0.4828 0.5942 0.2265 1
] | 0.435 | 0.046 | 0.1869 | 0.0509 |
MP | KNdH6C4O11 | data_[K8Nd8H48C32O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
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 [23.4878]
_cell_length_b [7.5369]
_cell_length_c [13.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNdH6C4O11]
_chemical_formula_sum '[K8 Nd8 H48 C32 O88]'
_cell_volume [2275.3313]
_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 0.0803 0.4996 0.8700 1
Nd Nd1 8 0.1368 0.0006 0.5139 1
H H2 8 0.0525 0.4073 0.6154 1
H H3 8 0.0585 0.3847 0.1355 1
H H4 8 0.1813 0.3593 0.1227 1
H H5 8 0.1849 0.3828 0.7183 1
H H6 8 0.2004 0.3558 0.0112 1
H H7 8 0.2126 0.4812 0.3018 1
C C8 8 0.0014 0.0959 0.5242 1
C C9 8 0.1119 0.0779 0.2564 1
C C10 8 0.1504 0.0909 0.7688 1
C C11 8 0.2292 0.3300 0.4879 1
O O12 8 0.0393 0.4931 0.1541 1
O O13 8 0.0449 0.1598 0.9535 1
O O14 8 0.0500 0.1740 0.5377 1
O O15 8 0.0971 0.1387 0.3387 1
O O16 8 0.0984 0.1398 0.1653 1
O O17 8 0.1602 0.1615 0.8581 1
O O18 8 0.1689 0.1482 0.6886 1
O O19 8 0.1740 0.3000 0.0534 1
O O20 8 0.1763 0.3027 0.4875 1
O O21 8 0.1874 0.4886 0.2346 1
O O22 8 0.2481 0.0221 0.5305 1
] | 3.264 | 0.035 | 0.5684 | 0.0411 |
MP | LiVF5 | data_[Li16V16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.2538]
_cell_length_b [14.2538]
_cell_length_c [6.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li16 V16 F80]'
_cell_volume [1378.1631]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0846 0.3858 0.9011 1
V V1 16 0.0937 0.3019 0.3928 1
F F2 16 0.0169 0.2622 0.8903 1
F F3 16 0.0430 0.3873 0.5792 1
F F4 16 0.0791 0.3852 0.1925 1
F F5 16 0.1299 0.2130 0.5715 1
F F6 16 0.1474 0.2199 0.1868 1
] | 2.006 | 0.021 | 0.4558 | 0.0275 |
MP | Ca2ZnFe(SiO3)4 | data_[Ca4Zn2Fe2Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
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 [C2]
_cell_length_a [9.9867]
_cell_length_b [9.0822]
_cell_length_c [5.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2ZnFe(SiO3)4]
_chemical_formula_sum '[Ca4 Zn2 Fe2 Si8 O24]'
_cell_volume [465.4633]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2979 0.5000 1
Ca Ca1 2 0.0000 0.7026 0.0000 1
Zn Zn2 2 0.0000 0.0958 0.0000 1
Fe Fe3 2 0.0000 0.9049 0.5000 1
Si Si4 4 0.2128 0.4077 0.0159 1
Si Si5 4 0.2138 0.5923 0.5185 1
O O6 4 0.1172 0.0892 0.3953 1
O O7 4 0.1188 0.9101 0.9025 1
O O8 4 0.1370 0.2534 0.9234 1
O O9 4 0.1392 0.7469 0.4262 1
O O10 4 0.1500 0.5193 0.7535 1
O O11 4 0.1519 0.4812 0.2541 1
] | 3.206 | 0.025 | 0.5641 | 0.0315 |
MP | CaScRh2 | data_[Ca2Sc2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5082]
_cell_length_b [11.8552]
_cell_length_c [16.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaScRh2]
_chemical_formula_sum '[Ca2 Sc2 Rh4]'
_cell_volume [1889.8444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Sc Sc1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2295 0.5000 0.5000 1
] | 0.6 | 2.29 | 0.2308 | 0.7003 |
MP | Li4Fe3Ni(PO4)4 | data_[Li4Fe3Ni1P4O16]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7419]
_cell_length_b [6.0638]
_cell_length_c [10.3725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Fe3Ni(PO4)4]
_chemical_formula_sum '[Li4 Fe3 Ni1 P4 O16]'
_cell_volume [298.2470]
_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 0.0007 0.2506 0.0025 1
Li Li1 2 0.5001 0.2486 0.4971 1
Fe Fe2 1 0.0261 0.5000 0.7183 1
Fe Fe3 1 0.4764 0.5000 0.2202 1
Fe Fe4 1 0.5243 0.0000 0.7805 1
Ni Ni5 1 0.9828 0.0000 0.2783 1
P P6 1 0.0796 0.0000 0.5918 1
P P7 1 0.4187 0.0000 0.0970 1
P P8 1 0.5838 0.5000 0.9057 1
P P9 1 0.9168 0.5000 0.4047 1
O O10 2 0.2160 0.2030 0.6633 1
O O11 2 0.2806 0.2023 0.1675 1
O O12 2 0.7171 0.2961 0.8353 1
O O13 2 0.7825 0.2940 0.3350 1
O O14 1 0.1990 0.0000 0.4525 1
O O15 1 0.2412 0.5000 0.4031 1
O O16 1 0.2597 0.5000 0.9031 1
O O17 1 0.2972 0.0000 0.9577 1
O O18 1 0.7074 0.5000 0.0448 1
O O19 1 0.7434 0.0000 0.1018 1
O O20 1 0.7560 0.0000 0.5958 1
O O21 1 0.7934 0.5000 0.5434 1
] | 3.064 | 0.003 | 0.5532 | 0.0058 |
MP | Li2Mn3SnO8 | data_[Li4Mn6Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0595]
_cell_length_b [6.2202]
_cell_length_c [8.4204]
_cell_angle_alpha [91.9321]
_cell_angle_beta [90.6533]
_cell_angle_gamma [92.0777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3SnO8]
_chemical_formula_sum '[Li4 Mn6 Sn2 O16]'
_cell_volume [316.9611]
_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 0.2493 0.4998 0.1289 1
Li Li1 2 0.2562 0.0023 0.3670 1
Mn Mn2 2 0.2516 0.7490 0.7523 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.0000 0.5000 0.5000 1
Mn Mn5 1 0.5000 0.0000 0.0000 1
Mn Mn6 1 0.5000 0.5000 0.5000 1
Sn Sn7 2 0.2576 0.2511 0.7510 1
O O8 2 0.0126 0.0128 0.7680 1
O O9 2 0.0330 0.5047 0.7416 1
O O10 2 0.2500 0.7907 0.9859 1
O O11 2 0.2563 0.7057 0.5165 1
O O12 2 0.2705 0.2702 0.5044 1
O O13 2 0.2878 0.2287 0.9963 1
O O14 2 0.4766 0.9907 0.7681 1
O O15 2 0.4987 0.4935 0.7279 1
] | 0.876 | 0.019 | 0.2914 | 0.0254 |
MP | LiSn2N3 | data_[Li4Sn8N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.4996]
_cell_length_b [5.9871]
_cell_length_c [5.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSn2N3]
_chemical_formula_sum '[Li4 Sn8 N12]'
_cell_volume [348.6614]
_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 0.3414 0.9941 1
Sn Sn1 8 0.1607 0.1750 0.4912 1
N N2 8 0.1751 0.1579 0.8703 1
N N3 4 0.0000 0.3268 0.3709 1
] | 0.854 | 0.0 | 0.287 | 0.0 |
MP | CsIO4 | data_[Cs4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0269]
_cell_length_b [6.1772]
_cell_length_c [14.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsIO4]
_chemical_formula_sum '[Cs4 I4 O16]'
_cell_volume [552.3050]
_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 0.0203 0.7500 0.1281 1
I I1 4 0.0330 0.2500 0.3815 1
O O2 8 0.0157 0.5111 0.6849 1
O O3 4 0.1531 0.7500 0.5240 1
O O4 4 0.1829 0.7500 0.9195 1
] | 2.555 | 0.0 | 0.5106 | 0.0 |
MP | Tl3Bi2I9 | data_[Tl12Bi8I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8031]
_cell_length_b [8.0889]
_cell_length_c [25.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3Bi2I9]
_chemical_formula_sum '[Tl12 Bi8 I36]'
_cell_volume [2544.9787]
_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 0.0192 0.5395 0.8848 1
Tl Tl1 4 0.3247 0.0428 0.2860 1
Tl Tl2 4 0.3477 0.5377 0.5481 1
Bi Bi3 4 0.1725 0.0025 0.8401 1
Bi Bi4 4 0.3266 0.0151 0.6594 1
I I5 4 0.0638 0.1729 0.2517 1
I I6 4 0.0976 0.1097 0.9240 1
I I7 4 0.1513 0.6776 0.0510 1
I I8 4 0.1929 0.1806 0.1241 1
I I9 4 0.2289 0.6269 0.2398 1
I I10 4 0.2688 0.6893 0.9129 1
I I11 4 0.3814 0.1817 0.9168 1
I I12 4 0.4279 0.1115 0.5889 1
I I13 4 0.4763 0.6782 0.7095 1
] | 2.378 | 0.009 | 0.4941 | 0.014 |
MP | LaZrNO2 | data_[La4Zr4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8827]
_cell_length_b [8.4262]
_cell_length_c [5.8021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaZrNO2]
_chemical_formula_sum '[La4 Zr4 N4 O8]'
_cell_volume [287.6029]
_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 0.0404 0.2500 0.0074 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
N N2 4 0.0338 0.7500 0.5927 1
O O3 8 0.1915 0.5450 0.1915 1
] | 1.729 | 0.053 | 0.4235 | 0.0569 |
MP | Li5Mn2CoO8 | data_[Li20Mn8Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6086]
_cell_length_b [2.8856]
_cell_length_c [15.3615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Mn2CoO8]
_chemical_formula_sum '[Li20 Mn8 Co4 O32]'
_cell_volume [558.7072]
_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 0.0703 0.0000 0.1873 1
Li Li1 4 0.0734 0.5000 0.6869 1
Li Li2 4 0.1877 0.0000 0.5679 1
Li Li3 4 0.1896 0.5000 0.0705 1
Li Li4 4 0.2477 0.5000 0.2513 1
Mn Mn5 4 0.1267 0.0000 0.3742 1
Mn Mn6 4 0.1305 0.5000 0.8701 1
Co Co7 2 0.0000 0.0000 0.0000 1
Co Co8 2 0.0000 0.5000 0.5000 1
O O9 4 0.0239 0.0000 0.5836 1
O O10 4 0.0240 0.5000 0.0904 1
O O11 4 0.0921 0.5000 0.2951 1
O O12 4 0.0958 0.0000 0.7902 1
O O13 4 0.1447 0.5000 0.4614 1
O O14 4 0.1511 0.0000 0.9567 1
O O15 4 0.2284 0.0000 0.1543 1
O O16 4 0.2318 0.5000 0.6499 1
] | 0.93 | 0.052 | 0.3019 | 0.056 |
MP | SnI4 | data_[Sn1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.6864]
_cell_length_b [6.6864]
_cell_length_c [6.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [SnI4]
_chemical_formula_sum '[Sn1 I4]'
_cell_volume [298.9390]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
I I1 4 0.2339 0.2339 0.2339 1
] | 1.518 | 0.028 | 0.3961 | 0.0345 |
MP | Co(SiP)3 | data_[Co4Si12P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9453]
_cell_length_b [5.7388]
_cell_length_c [12.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co(SiP)3]
_chemical_formula_sum '[Co4 Si12 P12]'
_cell_volume [434.4593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0067 0.4644 0.8786 1
Co Co1 2 0.4820 0.5333 0.3859 1
Si Si2 2 0.0645 0.0014 0.4274 1
Si Si3 2 0.0780 0.8324 0.9539 1
Si Si4 2 0.1732 0.9697 0.6804 1
Si Si5 2 0.3609 0.4148 0.9272 1
Si Si6 2 0.3726 0.4352 0.2227 1
Si Si7 2 0.4725 0.4017 0.6717 1
P P8 2 0.0254 0.5912 0.1737 1
P P9 2 0.1251 0.6067 0.4261 1
P P10 2 0.1313 0.5748 0.7197 1
P P11 2 0.3461 0.0418 0.1796 1
P P12 2 0.4147 0.1625 0.4502 1
P P13 2 0.4378 0.0169 0.9275 1
] | 1.263 | 0.005 | 0.359 | 0.0088 |
MP | Li(CoO2)2 | data_[Li4Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3769]
_cell_length_b [5.7798]
_cell_length_c [4.8814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(CoO2)2]
_chemical_formula_sum '[Li4 Co8 O16]'
_cell_volume [278.4946]
_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 0.2486 0.0000 0.9786 1
Co Co1 4 0.0000 0.2478 0.0000 1
Co Co2 2 0.0000 0.0000 0.5000 1
Co Co3 2 0.0000 0.5000 0.5000 1
O O4 8 0.1040 0.2389 0.7458 1
O O5 4 0.0972 0.0000 0.2277 1
O O6 4 0.0995 0.5000 0.2211 1
] | 0.577 | 0.073 | 0.2251 | 0.0729 |
MP | CaH12S2(NO5)2 | data_[Ca4H48S8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7807]
_cell_length_b [7.6606]
_cell_length_c [11.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH12S2(NO5)2]
_chemical_formula_sum '[Ca4 H48 S8 N8 O40]'
_cell_volume [1050.5107]
_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 0.0743 0.2500 1
H H1 8 0.0467 0.3091 0.4646 1
H H2 8 0.0720 0.3708 0.1012 1
H H3 8 0.0885 0.1045 0.9886 1
H H4 8 0.1361 0.3085 0.8570 1
H H5 8 0.1712 0.4853 0.3074 1
H H6 8 0.1929 0.0075 0.9434 1
S S7 8 0.1848 0.2973 0.6834 1
N N8 8 0.1372 0.3925 0.7893 1
O O9 8 0.0228 0.2665 0.0857 1
O O10 8 0.1191 0.0673 0.9194 1
O O11 8 0.1224 0.1309 0.6668 1
O O12 8 0.1569 0.4177 0.5838 1
O O13 8 0.1894 0.2330 0.2916 1
] | 4.923 | 0.075 | 0.6692 | 0.0745 |
MP | Mg2CdSn | data_[Mg4Cd2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1890]
_cell_length_b [11.8699]
_cell_length_c [16.7875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2CdSn]
_chemical_formula_sum '[Mg4 Cd2 Sn2]'
_cell_volume [2229.5856]
_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 0.2477 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
] | 0.456 | 1.226 | 0.1929 | 0.5095 |
MP | Li2Fe(BO2)5 | data_[Li8Fe4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2557]
_cell_length_b [15.2962]
_cell_length_c [7.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe(BO2)5]
_chemical_formula_sum '[Li8 Fe4 B20 O40]'
_cell_volume [806.6223]
_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 0.1001 0.1702 0.9999 1
Li Li1 4 0.3058 0.5726 0.0888 1
Fe Fe2 4 0.1499 0.1237 0.5357 1
B B3 4 0.2021 0.0264 0.9075 1
B B4 4 0.2159 0.7229 0.0214 1
B B5 4 0.2464 0.5031 0.7331 1
B B6 4 0.3186 0.6204 0.5059 1
B B7 4 0.4579 0.2433 0.0005 1
O O8 4 0.0902 0.6569 0.0373 1
O O9 4 0.1501 0.0894 0.7843 1
O O10 4 0.1691 0.0493 0.0928 1
O O11 4 0.1704 0.6910 0.4944 1
O O12 4 0.2499 0.0259 0.4124 1
O O13 4 0.2776 0.2305 0.5107 1
O O14 4 0.2784 0.5523 0.3617 1
O O15 4 0.3179 0.5822 0.6908 1
O O16 4 0.4016 0.6960 0.0376 1
O O17 4 0.4987 0.6581 0.4714 1
] | 3.054 | 0.02 | 0.5525 | 0.0264 |
MP | LiV2F5 | data_[Li4V8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7708]
_cell_length_b [5.3090]
_cell_length_c [7.7518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV2F5]
_chemical_formula_sum '[Li4 V8 F20]'
_cell_volume [406.1995]
_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
V V1 8 0.1233 0.4975 0.2145 1
F F2 8 0.0825 0.3394 0.4445 1
F F3 8 0.1850 0.1512 0.1499 1
F F4 4 0.0000 0.2040 0.7500 1
] | 2.366 | 0.076 | 0.4929 | 0.0752 |
MP | Li3Fe8(BO3)8 | data_[Li3Fe8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3162]
_cell_length_b [9.0279]
_cell_length_c [10.0430]
_cell_angle_alpha [90.5011]
_cell_angle_beta [91.3127]
_cell_angle_gamma [90.5308]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe8(BO3)8]
_chemical_formula_sum '[Li3 Fe8 B8 O24]'
_cell_volume [481.8394]
_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 0.1557 0.5027 0.0944 1
Li Li1 1 0.3423 0.9914 0.3562 1
Li Li2 1 0.6510 0.9995 0.0874 1
Fe Fe3 1 0.1518 0.1591 0.1175 1
Fe Fe4 1 0.1615 0.8410 0.6242 1
Fe Fe5 1 0.3349 0.6605 0.3724 1
Fe Fe6 1 0.3402 0.3348 0.8689 1
Fe Fe7 1 0.6634 0.3360 0.6261 1
Fe Fe8 1 0.6654 0.6568 0.1221 1
Fe Fe9 1 0.8382 0.8329 0.8630 1
Fe Fe10 1 0.8383 0.1705 0.3743 1
B B11 1 0.1645 0.8307 0.1276 1
B B12 1 0.1746 0.1738 0.6187 1
B B13 1 0.3330 0.6703 0.8774 1
B B14 1 0.3333 0.3259 0.3719 1
B B15 1 0.6571 0.6688 0.6208 1
B B16 1 0.6655 0.3305 0.1211 1
B B17 1 0.8309 0.8338 0.3676 1
B B18 1 0.8315 0.1673 0.8726 1
O O19 1 0.0815 0.1901 0.9107 1
O O20 1 0.0874 0.8224 0.3995 1
O O21 1 0.1892 0.7887 0.8351 1
O O22 1 0.1973 0.1969 0.3357 1
O O23 1 0.2303 0.5313 0.8912 1
O O24 1 0.2333 0.4615 0.3533 1
O O25 1 0.2752 0.6954 0.1644 1
O O26 1 0.2863 0.0423 0.6070 1
O O27 1 0.3026 0.3014 0.6690 1
O O28 1 0.3029 0.9600 0.1429 1
O O29 1 0.4133 0.3270 0.0760 1
O O30 1 0.4173 0.6855 0.5638 1
O O31 1 0.5763 0.3073 0.4237 1
O O32 1 0.5829 0.6943 0.9161 1
O O33 1 0.6883 0.7093 0.3330 1
O O34 1 0.6925 0.2882 0.8275 1
O O35 1 0.7187 0.9711 0.3653 1
O O36 1 0.7228 0.0314 0.8904 1
O O37 1 0.7647 0.5327 0.6316 1
O O38 1 0.7699 0.1964 0.1688 1
O O39 1 0.7849 0.7954 0.6682 1
O O40 1 0.8076 0.4558 0.1182 1
O O41 1 0.9160 0.8321 0.0796 1
O O42 1 0.9240 0.1954 0.5740 1
] | 1.365 | 0.076 | 0.3744 | 0.0752 |
MP | H2 | data_[H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.6244]
_cell_length_b [4.5059]
_cell_length_c [2.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [H2]
_chemical_formula_sum '[H4]'
_cell_volume [30.8517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.4173 0.0000 1
] | 6.233 | 0.052 | 0.7287 | 0.056 |
MP | NdNb3O9 | data_[Nd4Nb12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5908]
_cell_length_b [9.7322]
_cell_length_c [13.7388]
_cell_angle_alpha [90.2158]
_cell_angle_beta [90.5280]
_cell_angle_gamma [90.3154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdNb3O9]
_chemical_formula_sum '[Nd4 Nb12 O36]'
_cell_volume [747.4965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.2532 0.4169 0.4192 1
Nd Nd1 2 0.2609 0.0770 0.0773 1
Nb Nb2 2 0.2439 0.0784 0.3345 1
Nb Nb3 2 0.2484 0.4102 0.1660 1
Nb Nb4 2 0.2501 0.7350 0.0043 1
Nb Nb5 2 0.2521 0.0877 0.8241 1
Nb Nb6 2 0.2524 0.4193 0.6752 1
Nb Nb7 2 0.2524 0.7624 0.4986 1
O O8 2 0.0003 0.8603 0.0704 1
O O9 2 0.0017 0.6248 0.4393 1
O O10 2 0.0130 0.2935 0.0954 1
O O11 2 0.0146 0.0320 0.2273 1
O O12 2 0.0159 0.1860 0.4152 1
O O13 2 0.0163 0.4959 0.2618 1
O O14 2 0.2069 0.5711 0.0738 1
O O15 2 0.2091 0.9067 0.4032 1
O O16 2 0.2119 0.2340 0.7350 1
O O17 2 0.2849 0.2709 0.2678 1
O O18 2 0.3044 0.5886 0.5916 1
O O19 2 0.3118 0.9352 0.9354 1
O O20 2 0.4921 0.0129 0.2403 1
O O21 2 0.4940 0.3186 0.0860 1
O O22 2 0.4978 0.5220 0.2406 1
O O23 2 0.4980 0.6527 0.4255 1
O O24 2 0.4992 0.1511 0.4254 1
O O25 2 0.4994 0.1822 0.9084 1
] | 1.804 | 0.037 | 0.4326 | 0.0429 |
MP | Zn11Cu(MoO4)12 | data_[Zn11Cu1Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8809]
_cell_length_b [10.3449]
_cell_length_c [12.0909]
_cell_angle_alpha [114.3577]
_cell_angle_beta [101.0148]
_cell_angle_gamma [93.9862]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn11Cu(MoO4)12]
_chemical_formula_sum '[Zn11 Cu1 Mo12 O48]'
_cell_volume [1089.8288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0180 0.0904 0.3238 1
Zn Zn1 1 0.0709 0.2862 0.1828 1
Zn Zn2 1 0.1284 0.4871 0.8250 1
Zn Zn3 1 0.3719 0.5120 0.6760 1
Zn Zn4 1 0.4824 0.9098 0.1757 1
Zn Zn5 1 0.5172 0.0919 0.8253 1
Zn Zn6 1 0.5702 0.2864 0.6832 1
Zn Zn7 1 0.6245 0.4870 0.3216 1
Zn Zn8 1 0.8716 0.5113 0.1757 1
Zn Zn9 1 0.9298 0.7135 0.8169 1
Zn Zn10 1 0.9828 0.9099 0.6760 1
Cu Cu11 1 0.4331 0.7311 0.3289 1
Mo Mo12 1 0.1341 0.7553 0.1218 1
Mo Mo13 1 0.1551 0.6234 0.4485 1
Mo Mo14 1 0.2312 0.1604 0.6285 1
Mo Mo15 1 0.2686 0.8394 0.8716 1
Mo Mo16 1 0.3457 0.3757 0.0503 1
Mo Mo17 1 0.3684 0.2435 0.3799 1
Mo Mo18 1 0.6303 0.7564 0.6185 1
Mo Mo19 1 0.6546 0.6238 0.9492 1
Mo Mo20 1 0.7315 0.1602 0.1286 1
Mo Mo21 1 0.7690 0.8386 0.3709 1
Mo Mo22 1 0.8450 0.3770 0.5505 1
Mo Mo23 1 0.8685 0.2435 0.8796 1
O O24 1 0.0320 0.6447 0.1638 1
O O25 1 0.0356 0.4835 0.3050 1
O O26 1 0.0634 0.7515 0.5416 1
O O27 1 0.0858 0.8573 0.8193 1
O O28 1 0.0859 0.9264 0.1831 1
O O29 1 0.0879 0.6834 0.9487 1
O O30 1 0.1288 0.0713 0.6886 1
O O31 1 0.1710 0.0781 0.4623 1
O O32 1 0.1830 0.2343 0.3147 1
O O33 1 0.2123 0.3497 0.6922 1
O O34 1 0.2148 0.2859 0.0917 1
O O35 1 0.2399 0.5356 0.5343 1
O O36 1 0.2610 0.4663 0.9662 1
O O37 1 0.2851 0.7116 0.4060 1
O O38 1 0.2876 0.6504 0.8072 1
O O39 1 0.3198 0.7651 0.1922 1
O O40 1 0.3284 0.9203 0.0381 1
O O41 1 0.3710 0.9282 0.8115 1
O O42 1 0.4137 0.1416 0.6798 1
O O43 1 0.4137 0.3170 0.5530 1
O O44 1 0.4153 0.0718 0.3171 1
O O45 1 0.4371 0.2472 0.9563 1
O O46 1 0.4663 0.5109 0.1911 1
O O47 1 0.4675 0.3555 0.3370 1
O O48 1 0.5324 0.6450 0.6627 1
O O49 1 0.5358 0.4838 0.8050 1
O O50 1 0.5626 0.7513 0.0418 1
O O51 1 0.5800 0.6853 0.4436 1
O O52 1 0.5848 0.9280 0.6835 1
O O53 1 0.5855 0.8550 0.3171 1
O O54 1 0.6290 0.0712 0.1888 1
O O55 1 0.6717 0.0780 0.9624 1
O O56 1 0.6832 0.2344 0.8141 1
O O57 1 0.7133 0.3496 0.1927 1
O O58 1 0.7149 0.2864 0.5912 1
O O59 1 0.7397 0.5359 0.0346 1
O O60 1 0.7594 0.4653 0.4653 1
O O61 1 0.7852 0.7137 0.9083 1
O O62 1 0.7885 0.6500 0.3081 1
O O63 1 0.8152 0.7646 0.6840 1
O O64 1 0.8277 0.9208 0.5372 1
O O65 1 0.8706 0.9287 0.3112 1
O O66 1 0.9133 0.3168 0.0526 1
O O67 1 0.9140 0.1419 0.1804 1
O O68 1 0.9151 0.0717 0.8168 1
O O69 1 0.9371 0.2494 0.4579 1
O O70 1 0.9641 0.5166 0.6949 1
O O71 1 0.9671 0.3554 0.8361 1
] | 0.928 | 0.002 | 0.3015 | 0.0042 |
MP | KRb2SiF7 | data_[K4Rb8Si4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.2348]
_cell_length_b [11.3355]
_cell_length_c [5.8146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [KRb2SiF7]
_chemical_formula_sum '[K4 Rb8 Si4 F28]'
_cell_volume [740.4967]
_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 0.3061 0.5000 1
K K1 4 0.1950 0.0000 0.5000 1
Rb Rb2 4 0.2500 0.2500 0.0000 1
Si Si3 2 0.0000 0.0000 0.0000 1
Si Si4 2 0.0000 0.5000 0.0000 1
F F5 8 0.0000 0.1063 0.2117 1
F F6 8 0.1081 0.5000 0.2112 1
F F7 4 0.0000 0.3484 0.0000 1
F F8 4 0.1529 0.0000 0.0000 1
F F9 4 0.2500 0.2500 0.5000 1
] | 5.704 | 0.013 | 0.7063 | 0.0188 |
MP | SbH6C(NCl2)3 | data_[Sb4H24C4N12Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3430]
_cell_length_b [8.2059]
_cell_length_c [11.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH6C(NCl2)3]
_chemical_formula_sum '[Sb4 H24 C4 N12 Cl24]'
_cell_volume [1262.0801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.5000 0.0000 0.5000 1
H H2 4 0.1274 0.5933 0.1892 1
H H3 4 0.1469 0.1887 0.7323 1
H H4 4 0.2322 0.7215 0.2351 1
H H5 4 0.2676 0.2357 0.3088 1
H H6 4 0.4014 0.6096 0.3169 1
H H7 4 0.4146 0.0962 0.8506 1
C C8 4 0.2650 0.0204 0.7705 1
N N9 4 0.2059 0.6051 0.2202 1
N N10 4 0.2233 0.1679 0.7710 1
N N11 4 0.3672 0.5001 0.3195 1
Cl Cl12 4 0.0272 0.2084 0.5003 1
Cl Cl13 4 0.0351 0.0023 0.2103 1
Cl Cl14 4 0.1825 0.5427 0.5231 1
Cl Cl15 4 0.3797 0.5194 0.8073 1
Cl Cl16 4 0.3891 0.1999 0.5533 1
Cl Cl17 4 0.4107 0.7185 0.0668 1
] | 1.737 | 0.001 | 0.4245 | 0.0024 |
MP | K2TeCl6 | data_[K8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3523]
_cell_length_b [10.3523]
_cell_length_c [10.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TeCl6]
_chemical_formula_sum '[K8 Te4 Cl24]'
_cell_volume [1109.4733]
_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
Te Te1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2475 1
] | 2.556 | 0.0 | 0.5107 | 0.0 |
MP | HfCuRh2 | data_[Hf2Cu2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3076]
_cell_length_b [10.8941]
_cell_length_c [15.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfCuRh2]
_chemical_formula_sum '[Hf2 Cu2 Rh4]'
_cell_volume [1561.5285]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2365 0.5000 0.5000 1
] | 0.079 | 2.945 | 0.0537 | 0.7844 |
MP | Ce8Gd2O19 | data_[Ce8Gd2O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8613]
_cell_length_b [3.8613]
_cell_length_c [27.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce8Gd2O19]
_chemical_formula_sum '[Ce8 Gd2 O19]'
_cell_volume [407.6461]
_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
[
Ce Ce0 2 0.0000 0.5000 0.2500 1
Ce Ce1 2 0.0000 0.5000 0.4501 1
Ce Ce2 2 0.0000 0.5000 0.6499 1
Ce Ce3 2 0.0000 0.5000 0.8499 1
Gd Gd4 2 0.0000 0.5000 0.0562 1
O O5 2 0.0000 0.0000 0.1043 1
O O6 2 0.0000 0.0000 0.2016 1
O O7 2 0.0000 0.0000 0.3000 1
O O8 2 0.0000 0.0000 0.3998 1
O O9 2 0.5000 0.5000 0.0947 1
O O10 2 0.5000 0.5000 0.1987 1
O O11 2 0.5000 0.5000 0.3000 1
O O12 2 0.5000 0.5000 0.4004 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 1.653 | 0.028 | 0.4139 | 0.0345 |
MP | CuTe4H12C4N | data_[Cu4Te16H48C16N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7420]
_cell_length_b [11.3435]
_cell_length_c [12.0095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTe4H12C4N]
_chemical_formula_sum '[Cu4 Te16 H48 C16 N4]'
_cell_volume [1292.2492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4699 0.5333 0.3894 1
Te Te1 4 0.2826 0.5483 0.5163 1
Te Te2 4 0.3305 0.7153 0.0899 1
Te Te3 4 0.3680 0.0674 0.6941 1
Te Te4 4 0.4284 0.7390 0.8323 1
H H5 4 0.0054 0.2491 0.4037 1
H H6 4 0.0502 0.5440 0.1462 1
H H7 4 0.0532 0.6886 0.2962 1
H H8 4 0.0678 0.0988 0.1485 1
H H9 4 0.0729 0.5439 0.7982 1
H H10 4 0.1121 0.2499 0.6855 1
H H11 4 0.1167 0.0004 0.4453 1
H H12 4 0.1668 0.1876 0.8798 1
H H13 4 0.1743 0.2076 0.4932 1
H H14 4 0.2923 0.0396 0.2734 1
H H15 4 0.3317 0.1917 0.3092 1
H H16 4 0.3330 0.0855 0.4211 1
C C17 4 0.0584 0.1710 0.2070 1
C C18 4 0.0617 0.0260 0.3585 1
C C19 4 0.1176 0.2337 0.4069 1
C C20 4 0.2834 0.1109 0.3330 1
N N21 4 0.1299 0.1352 0.3263 1
] | 0.814 | 0.051 | 0.2789 | 0.0552 |
MP | NaAuCl4 | data_[Na16Au16Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6081]
_cell_length_b [11.5849]
_cell_length_c [21.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAuCl4]
_chemical_formula_sum '[Na16 Au16 Cl64]'
_cell_volume [2752.9495]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1006 0.6689 0.6964 1
Na Na1 4 0.2623 0.1286 0.0541 1
Na Na2 4 0.3000 0.6152 0.0557 1
Na Na3 4 0.3857 0.1181 0.8051 1
Au Au4 4 0.0706 0.1109 0.4424 1
Au Au5 4 0.0916 0.2107 0.1885 1
Au Au6 4 0.3746 0.6263 0.4472 1
Au Au7 4 0.3925 0.0138 0.2984 1
Cl Cl8 4 0.0561 0.1890 0.9393 1
Cl Cl9 4 0.0662 0.0676 0.1093 1
Cl Cl10 4 0.0835 0.5891 0.9448 1
Cl Cl11 4 0.1028 0.6811 0.3061 1
Cl Cl12 4 0.1205 0.6040 0.1327 1
Cl Cl13 4 0.1215 0.1463 0.7681 1
Cl Cl14 4 0.1932 0.5029 0.7973 1
Cl Cl15 4 0.2622 0.1236 0.5163 1
Cl Cl16 4 0.2815 0.6335 0.5300 1
Cl Cl17 4 0.2875 0.2382 0.1835 1
Cl Cl18 4 0.3432 0.0725 0.9379 1
Cl Cl19 4 0.3648 0.6298 0.7189 1
Cl Cl20 4 0.4051 0.5290 0.1962 1
Cl Cl21 4 0.4052 0.6762 0.9536 1
Cl Cl22 4 0.4236 0.1589 0.3764 1
Cl Cl23 4 0.4722 0.6150 0.3669 1
] | 1.606 | 0.0 | 0.4079 | 0.0 |
MP | SrLaNiRuO6 | data_[Sr2La2Ni2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5892]
_cell_length_b [5.6745]
_cell_length_c [9.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaNiRuO6]
_chemical_formula_sum '[Sr2 La2 Ni2 Ru2 O12]'
_cell_volume [250.7584]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.7573 0.2107 0.7500 1
La La1 2 0.2376 0.2973 0.2481 1
Ni Ni2 2 0.9993 0.2479 0.4997 1
Ru Ru3 2 0.4998 0.2476 0.9999 1
O O4 2 0.1869 0.4606 0.9637 1
O O5 2 0.2578 0.0364 0.4565 1
O O6 2 0.3237 0.2706 0.7557 1
O O7 2 0.6593 0.2340 0.2442 1
O O8 2 0.7508 0.4766 0.5399 1
O O9 2 0.8275 0.0477 0.0421 1
] | 0.413 | 0.005 | 0.1805 | 0.0088 |
MP | CsRe3(S2Br)2 | data_[Cs4Re12S16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4709]
_cell_length_b [18.9251]
_cell_length_c [10.1482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe3(S2Br)2]
_chemical_formula_sum '[Cs4 Re12 S16 Br8]'
_cell_volume [1133.1244]
_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 0.0503 0.1901 0.5586 1
Re Re1 4 0.1401 0.5804 0.6046 1
Re Re2 4 0.1745 0.0578 0.1551 1
Re Re3 4 0.2195 0.0058 0.9281 1
S S4 4 0.0851 0.5257 0.8049 1
S S5 4 0.1706 0.6198 0.3865 1
S S6 4 0.2328 0.1309 0.9777 1
S S7 4 0.4966 0.5163 0.6841 1
Br Br8 4 0.3195 0.6959 0.7419 1
Br Br9 4 0.4074 0.1389 0.3678 1
] | 1.842 | 0.0 | 0.4371 | 0.0 |
MP | CaLaMgTaO6 | data_[Ca2La2Mg2Ta2O12]
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
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5859]
_cell_length_b [5.7276]
_cell_length_c [9.6804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMgTaO6]
_chemical_formula_sum '[Ca2 La2 Mg2 Ta2 O12]'
_cell_volume [252.9781]
_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 0.7531 0.2044 0.7488 1
La La1 2 0.2392 0.2999 0.2477 1
Mg Mg2 2 0.9983 0.2464 0.4999 1
Ta Ta3 2 0.4987 0.2430 0.9993 1
O O4 2 0.1640 0.4391 0.9563 1
O O5 2 0.2675 0.0470 0.4570 1
O O6 2 0.3425 0.2747 0.7550 1
O O7 2 0.6596 0.2177 0.2449 1
O O8 2 0.7406 0.4645 0.5481 1
O O9 2 0.8364 0.0537 0.0431 1
] | 4.186 | 0.0 | 0.6289 | 0.0 |
MP | LiCuPH2O5 | data_[Li4Cu4P4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
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 [9.8297]
_cell_length_b [6.9903]
_cell_length_c [6.1381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuPH2O5]
_chemical_formula_sum '[Li4 Cu4 P4 H8 O20]'
_cell_volume [420.9783]
_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 0.3434 0.5858 0.5967 1
Cu Cu1 4 0.0117 0.7028 0.2857 1
P P2 4 0.1926 0.0275 0.4982 1
H H3 4 0.4148 0.2286 0.3496 1
H H4 4 0.4375 0.1059 0.6796 1
O O5 4 0.0844 0.5379 0.8083 1
O O6 4 0.1497 0.2335 0.5581 1
O O7 4 0.1885 0.6199 0.1884 1
O O8 4 0.3351 0.0256 0.4104 1
O O9 4 0.4649 0.1493 0.8284 1
] | 0.115 | 0.076 | 0.0716 | 0.0752 |
MP | KY(TeO3)2 | data_[K4Y4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8530]
_cell_length_b [6.0950]
_cell_length_c [8.7408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KY(TeO3)2]
_chemical_formula_sum '[K4 Y4 Te8 O24]'
_cell_volume [738.0219]
_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 0.1290 0.2500 0.4963 1
Y Y1 4 0.0915 0.7500 0.2113 1
Te Te2 4 0.0786 0.7500 0.7794 1
Te Te3 4 0.1972 0.2500 0.9960 1
O O4 8 0.0095 0.5118 0.6948 1
O O5 8 0.2004 0.0102 0.1329 1
O O6 4 0.0228 0.7500 0.9769 1
O O7 4 0.1694 0.7500 0.4452 1
] | 3.125 | 0.0 | 0.5579 | 0.0 |
MP | Ba3NbFe3(SiO7)2 | data_[Ba3Nb1Fe3Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
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 [P321]
_cell_length_a [8.7042]
_cell_length_b [8.7042]
_cell_length_c [5.3193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba3NbFe3(SiO7)2]
_chemical_formula_sum '[Ba3 Nb1 Fe3 Si2 O14]'
_cell_volume [349.0162]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.4286 0.0000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Fe Fe2 3 0.0000 0.7445 0.5000 1
Si Si3 2 0.3333 0.6667 0.5235 1
O O4 6 0.1048 0.2166 0.2236 1
O O5 6 0.1760 0.6988 0.6482 1
O O6 2 0.3333 0.6667 0.2203 1
] | 2.397 | 0.006 | 0.4959 | 0.0101 |
MP | K2Co2(MoO4)3 | data_[K16Co16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2325]
_cell_length_b [8.3879]
_cell_length_c [20.1124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Co2(MoO4)3]
_chemical_formula_sum '[K16 Co16 Mo24 O96]'
_cell_volume [2311.4111]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0129 0.6802 0.7825 1
K K1 4 0.1012 0.5142 0.0882 1
K K2 4 0.2895 0.5228 0.9156 1
K K3 4 0.4986 0.0170 0.2644 1
Co Co4 4 0.1168 0.5677 0.6582 1
Co Co5 4 0.2214 0.1244 0.0701 1
Co Co6 4 0.2899 0.5462 0.4467 1
Co Co7 4 0.4141 0.1710 0.8760 1
Mo Mo8 4 0.0396 0.6395 0.4501 1
Mo Mo9 4 0.1204 0.2024 0.9123 1
Mo Mo10 4 0.2511 0.6264 0.2678 1
Mo Mo11 4 0.2575 0.2358 0.2441 1
Mo Mo12 4 0.3269 0.7357 0.6025 1
Mo Mo13 4 0.4658 0.1876 0.0471 1
O O14 4 0.0214 0.6596 0.5367 1
O O15 4 0.0335 0.0254 0.8646 1
O O16 4 0.0635 0.1389 0.3592 1
O O17 4 0.0806 0.6716 0.9340 1
O O18 4 0.0914 0.1470 0.0984 1
O O19 4 0.1432 0.7297 0.2119 1
O O20 4 0.1602 0.5164 0.4765 1
O O21 4 0.1633 0.0875 0.2408 1
O O22 4 0.1662 0.2026 0.4971 1
O O23 4 0.1724 0.0797 0.7249 1
O O24 4 0.2334 0.1683 0.8885 1
O O25 4 0.2340 0.5972 0.6183 1
O O26 4 0.2428 0.6726 0.3540 1
O O27 4 0.2959 0.2075 0.1677 1
O O28 4 0.2991 0.5706 0.1243 1
O O29 4 0.3149 0.7418 0.5103 1
O O30 4 0.3421 0.0618 0.7884 1
O O31 4 0.3438 0.7478 0.2522 1
O O32 4 0.3479 0.0917 0.0405 1
O O33 4 0.3542 0.1450 0.3153 1
O O34 4 0.4323 0.5387 0.4340 1
O O35 4 0.4512 0.6834 0.6464 1
O O36 4 0.4548 0.2053 0.4679 1
O O37 4 0.4886 0.1744 0.6135 1
] | 2.159 | 0.031 | 0.4722 | 0.0374 |
MP | Ba2CoCl6 | data_[Ba8Co4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2334]
_cell_length_b [8.1898]
_cell_length_c [15.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CoCl6]
_chemical_formula_sum '[Ba8 Co4 Cl24]'
_cell_volume [976.9563]
_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 0.0664 0.6095 0.2050 1
Ba Ba1 4 0.4732 0.7201 0.0955 1
Co Co2 4 0.2005 0.1429 0.0677 1
Cl Cl3 4 0.1277 0.6457 0.5727 1
Cl Cl4 4 0.1409 0.2333 0.1972 1
Cl Cl5 4 0.2130 0.0792 0.5387 1
Cl Cl6 4 0.2502 0.0716 0.9301 1
Cl Cl7 4 0.2861 0.6010 0.8664 1
Cl Cl8 4 0.4958 0.5805 0.2969 1
] | 0.246 | 0.037 | 0.1257 | 0.0429 |
MP | Ba3LaBr9 | data_[Ba12La4Br36]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1009]
_cell_length_b [7.5390]
_cell_length_c [31.5352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3LaBr9]
_chemical_formula_sum '[Ba12 La4 Br36]'
_cell_volume [1924.6791]
_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 0.1807 0.4839 0.5691 1
Ba Ba1 2 0.2173 0.4751 0.8080 1
Ba Ba2 2 0.2826 0.0157 0.6916 1
Ba Ba3 2 0.3149 0.0124 0.9300 1
Ba Ba4 2 0.6805 0.0282 0.5668 1
Ba Ba5 2 0.7089 0.0037 0.3081 1
La La6 2 0.7961 0.4803 0.6933 1
La La7 2 0.8205 0.4551 0.9330 1
Br Br8 2 0.0630 0.2449 0.9895 1
Br Br9 2 0.1221 0.3571 0.4016 1
Br Br10 2 0.1462 0.3952 0.2024 1
Br Br11 2 0.3224 0.1084 0.3014 1
Br Br12 2 0.3436 0.1493 0.0992 1
Br Br13 2 0.3992 0.2371 0.5099 1
Br Br14 2 0.5099 0.3222 0.6335 1
Br Br15 2 0.5154 0.3090 0.7476 1
Br Br16 2 0.5281 0.3026 0.8724 1
Br Br17 2 0.5885 0.2574 0.9884 1
Br Br18 2 0.6472 0.1628 0.2040 1
Br Br19 2 0.6507 0.2125 0.4007 1
Br Br20 2 0.8408 0.4012 0.2917 1
Br Br21 2 0.8470 0.3342 0.1084 1
Br Br22 2 0.8907 0.2977 0.5059 1
Br Br23 2 0.9773 0.2049 0.6318 1
Br Br24 2 0.9832 0.1864 0.7472 1
Br Br25 2 0.9925 0.1910 0.8727 1
] | 3.051 | 0.006 | 0.5522 | 0.0101 |
MP | Sb(PO3)4 | data_[Sb8P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.9943]
_cell_length_b [11.6366]
_cell_length_c [17.2932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Sb(PO3)4]
_chemical_formula_sum '[Sb8 P32 O96]'
_cell_volume [2011.1841]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.2175 0.1850 0.6372 1
P P1 8 0.0463 0.2642 0.9859 1
P P2 8 0.1100 0.1430 0.8419 1
P P3 8 0.1980 0.4687 0.6953 1
P P4 4 0.0000 0.3692 0.2500 1
P P5 4 0.1481 0.5000 0.0000 1
O O6 8 0.0319 0.0954 0.6511 1
O O7 8 0.0440 0.4024 0.9762 1
O O8 8 0.0630 0.4523 0.3139 1
O O9 8 0.0957 0.2225 0.5248 1
O O10 8 0.1010 0.2946 0.2083 1
O O11 8 0.1195 0.2332 0.0591 1
O O12 8 0.1375 0.2278 0.9134 1
O O13 8 0.1538 0.2039 0.7706 1
O O14 8 0.1599 0.3597 0.6515 1
O O15 8 0.2036 0.0358 0.8642 1
O O16 8 0.2298 0.4649 0.0696 1
O O17 8 0.2465 0.4700 0.7759 1
] | 0.04 | 0.041 | 0.0316 | 0.0465 |
MP | Tl6SeI4 | data_[Tl12Se2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.4978]
_cell_length_b [9.4978]
_cell_length_c [9.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl6SeI4]
_chemical_formula_sum '[Tl12 Se2 I8]'
_cell_volume [900.7065]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1042 0.6914 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.2003 1
Se Se2 2 0.0000 0.0000 0.5000 1
I I3 8 0.1676 0.3324 0.2500 1
] | 1.685 | 0.001 | 0.418 | 0.0024 |
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