Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | AgSbTe6S16(OF5)6 | data_[Ag1Sb1Te6S16O6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8209]
_cell_length_b [11.0816]
_cell_length_c [11.2100]
_cell_angle_alpha [80.9118]
_cell_angle_beta [83.8877]
_cell_angle_gamma [70.9870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgSbTe6S16(OF5)6]
_chemical_formula_sum '[Ag1 Sb1 Te6 S16 O6 F30]'
_cell_volume [1252.7527]
_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 0.5000 0.0000 0.5000 1
Sb Sb1 1 0.0000 0.5000 0.0000 1
Te Te2 2 0.0866 0.5697 0.6796 1
Te Te3 2 0.2327 0.6532 0.0647 1
Te Te4 2 0.2377 0.1774 0.0295 1
S S5 2 0.1837 0.0467 0.5028 1
S S6 2 0.1893 0.9063 0.3995 1
S S7 2 0.2033 0.9727 0.6817 1
S S8 2 0.3777 0.8401 0.3255 1
S S9 2 0.4009 0.9197 0.7131 1
S S10 2 0.4107 0.2927 0.4581 1
S S11 2 0.4792 0.6689 0.4214 1
S S12 2 0.4926 0.7240 0.7092 1
O O13 2 0.0757 0.6108 0.0751 1
O O14 2 0.1100 0.5147 0.8465 1
O O15 2 0.1465 0.3466 0.0630 1
F F16 2 0.0287 0.7453 0.6991 1
F F17 2 0.0770 0.6219 0.5122 1
F F18 2 0.0883 0.4273 0.3158 1
F F19 2 0.0931 0.1189 0.0755 1
F F20 2 0.1391 0.8036 0.1326 1
F F21 2 0.1441 0.3989 0.6451 1
F F22 2 0.1972 0.2043 0.8665 1
F F23 2 0.2051 0.7447 0.9084 1
F F24 2 0.2603 0.5721 0.6615 1
F F25 2 0.2747 0.5676 0.2209 1
F F26 2 0.2883 0.1369 0.1904 1
F F27 2 0.3346 0.0068 0.0083 1
F F28 2 0.3373 0.5052 0.9980 1
F F29 2 0.3833 0.7025 0.0601 1
F F30 2 0.3913 0.2199 0.9818 1
] | 0.802 | 0.2764 |
MP | Ba2YUO6 | data_[Ba8Y4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8233]
_cell_length_b [8.8233]
_cell_length_c [8.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YUO6]
_chemical_formula_sum '[Ba8 Y4 U4 O24]'
_cell_volume [686.9041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2442 1
] | 0.865 | 0.2892 |
MP | K3La(AsO4)2 | data_[K6La2As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6888]
_cell_length_b [5.9273]
_cell_length_c [10.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3La(AsO4)2]
_chemical_formula_sum '[K6 La2 As4 O16]'
_cell_volume [459.3003]
_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 0.0107 0.5092 0.1912 1
K K1 2 0.1404 0.0112 0.4042 1
K K2 2 0.3153 0.4975 0.9175 1
La La3 2 0.4903 0.9920 0.7075 1
As As4 2 0.2531 0.9980 0.0844 1
As As5 2 0.2982 0.5185 0.5733 1
O O6 2 0.0332 0.9866 0.0979 1
O O7 2 0.2120 0.4984 0.4140 1
O O8 2 0.2174 0.7515 0.6543 1
O O9 2 0.2528 0.2766 0.6618 1
O O10 2 0.3193 0.9904 0.9219 1
O O11 2 0.3328 0.2449 0.1556 1
O O12 2 0.3480 0.7718 0.1685 1
O O13 2 0.4836 0.0719 0.4443 1
] | 3.882 | 0.6104 |
MP | Li2Ti2FeO6 | data_[Li8Ti8Fe4O24]
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 [Cmce]
_cell_length_a [9.0734]
_cell_length_b [5.1671]
_cell_length_c [10.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Ti2FeO6]
_chemical_formula_sum '[Li8 Ti8 Fe4 O24]'
_cell_volume [488.0738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0757 0.7500 1
Ti Ti1 8 0.1602 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1841 0.1820 0.3927 1
O O4 8 0.0000 0.1429 0.0998 1
] | 1.978 | 0.4527 |
MP | CdCl6 | data_[Cd2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.4164]
_cell_length_b [16.5186]
_cell_length_c [45.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CdCl6]
_chemical_formula_sum '[Cd2 Cl12]'
_cell_volume [7855.1098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.1331 0.1232 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2500 1
] | 0.669 | 0.2472 |
MP | Si5(H2Cl)4 | data_[Si10H16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.3337]
_cell_length_b [9.3337]
_cell_length_c [7.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Si5(H2Cl)4]
_chemical_formula_sum '[Si10 H16 Cl8]'
_cell_volume [626.2804]
_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
[
Si Si0 8 0.0691 0.1912 0.6988 1
Si Si1 2 0.0000 0.0000 0.5000 1
H H2 8 0.0122 0.1732 0.8914 1
H H3 8 0.0300 0.3353 0.6243 1
Cl Cl4 8 0.1904 0.7076 0.2698 1
] | 3.718 | 0.5999 |
MP | SnH4(ClO)2 | data_[Sn4H16Cl8O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2493]
_cell_length_b [7.2235]
_cell_length_c [8.9985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH4(ClO)2]
_chemical_formula_sum '[Sn4 H16 Cl8 O8]'
_cell_volume [548.3153]
_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 0.3799 0.7448 0.5346 1
H H1 4 0.0095 0.2487 0.7948 1
H H2 4 0.0497 0.7007 0.9852 1
H H3 4 0.1016 0.5302 0.9056 1
H H4 4 0.1564 0.2087 0.9620 1
Cl Cl5 4 0.2828 0.5084 0.6844 1
Cl Cl6 4 0.3076 0.0021 0.8037 1
O O7 4 0.0677 0.2043 0.4077 1
O O8 4 0.1065 0.6692 0.9138 1
] | 3.824 | 0.6067 |
MP | CsLu(MoO4)2 | data_[Cs1Lu1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0018]
_cell_length_b [6.0018]
_cell_length_c [8.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsLu(MoO4)2]
_chemical_formula_sum '[Cs1 Lu1 Mo2 O8]'
_cell_volume [254.7238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Lu Lu1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.2660 1
O O3 6 0.1682 0.3365 0.3367 1
O O4 2 0.3333 0.6667 0.0510 1
] | 3.69 | 0.598 |
MP | Na6Ti2O7 | data_[Na36Ti12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6903]
_cell_length_b [10.0051]
_cell_length_c [11.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na6Ti2O7]
_chemical_formula_sum '[Na36 Ti12 O42]'
_cell_volume [1469.7796]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0320 0.1616 0.3818 1
Na Na1 8 0.0851 0.3363 0.1205 1
Na Na2 8 0.1806 0.1559 0.8840 1
Na Na3 8 0.2178 0.3463 0.6203 1
Na Na4 4 0.0404 0.5000 0.3782 1
Ti Ti5 4 0.1118 0.0000 0.1398 1
Ti Ti6 4 0.1449 0.5000 0.8709 1
Ti Ti7 4 0.2064 0.0000 0.6282 1
O O8 8 0.0935 0.3470 0.9174 1
O O9 8 0.1186 0.1458 0.2366 1
O O10 8 0.1251 0.1508 0.5885 1
O O11 4 0.1228 0.5000 0.7028 1
O O12 4 0.2006 0.5000 0.4613 1
O O13 4 0.2121 0.0000 0.0537 1
O O14 4 0.2264 0.5000 0.2031 1
O O15 2 0.0000 0.0000 0.0000 1
] | 2.597 | 0.5144 |
MP | AgMo4H22C8(NO5)3 | data_[Ag2Mo8H44C16N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2074]
_cell_length_b [10.7380]
_cell_length_c [12.0563]
_cell_angle_alpha [85.6683]
_cell_angle_beta [65.5991]
_cell_angle_gamma [69.8494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgMo4H22C8(NO5)3]
_chemical_formula_sum '[Ag2 Mo8 H44 C16 N6 O30]'
_cell_volume [1126.3074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.4860 0.0302 0.3791 1
Mo Mo1 2 0.0696 0.1268 0.4211 1
Mo Mo2 2 0.0873 0.0654 0.6842 1
Mo Mo3 2 0.2808 0.8207 0.3089 1
Mo Mo4 2 0.2968 0.7529 0.5777 1
H H5 2 0.0478 0.2642 0.1040 1
H H6 2 0.0526 0.1583 0.9933 1
H H7 2 0.0693 0.5100 0.1580 1
H H8 2 0.0880 0.4194 0.2854 1
H H9 2 0.0946 0.5847 0.2722 1
H H10 2 0.1186 0.0877 0.1093 1
H H11 2 0.1297 0.3725 0.5105 1
H H12 2 0.1622 0.5255 0.5125 1
H H13 2 0.1972 0.6657 0.0068 1
H H14 2 0.2147 0.8616 0.9575 1
H H15 2 0.2575 0.2424 0.9067 1
H H16 2 0.2880 0.5537 0.8723 1
H H17 2 0.2924 0.2786 0.0871 1
H H18 2 0.3081 0.3700 0.5034 1
H H19 2 0.3272 0.0737 0.9129 1
H H20 2 0.3398 0.3415 0.6718 1
H H21 2 0.3641 0.1031 0.0958 1
H H22 2 0.3723 0.5322 0.9788 1
H H23 2 0.3785 0.4335 0.1685 1
H H24 2 0.3971 0.2991 0.2651 1
H H25 2 0.4430 0.4412 0.2837 1
H H26 2 0.4688 0.1796 0.9679 1
C C27 2 0.0419 0.5181 0.2558 1
C C28 2 0.1107 0.1687 0.0489 1
C C29 2 0.1843 0.4243 0.5434 1
C C30 2 0.2171 0.3812 0.7337 1
C C31 2 0.3076 0.6068 0.9352 1
C C32 2 0.3343 0.8249 0.8882 1
C C33 2 0.3549 0.1822 0.0335 1
C C34 2 0.4464 0.3740 0.2174 1
N N35 2 0.1240 0.4286 0.6765 1
N N36 2 0.2683 0.1649 0.9659 1
N N37 2 0.3955 0.6924 0.8693 1
O O38 2 0.0100 0.8563 0.1699 1
O O39 2 0.0272 0.8076 0.4048 1
O O40 2 0.0614 0.7444 0.6238 1
O O41 2 0.1289 0.9910 0.2901 1
O O42 2 0.1430 0.9483 0.5020 1
O O43 2 0.1646 0.8842 0.7173 1
O O44 2 0.1731 0.3800 0.8480 1
O O45 2 0.2347 0.1676 0.3684 1
O O46 2 0.2588 0.0997 0.6197 1
O O47 2 0.3221 0.7233 0.1831 1
O O48 2 0.3224 0.6918 0.4192 1
O O49 2 0.3543 0.6073 0.6420 1
O O50 2 0.4018 0.9060 0.8365 1
O O51 2 0.4348 0.8782 0.2666 1
O O52 2 0.4515 0.8130 0.5278 1
] | 2.155 | 0.4718 |
MP | WSe2 | data_[W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3271]
_cell_length_b [3.3271]
_cell_length_c [25.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [WSe2]
_chemical_formula_sum '[W2 Se4]'
_cell_volume [240.3203]
_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
[
W W0 2 0.3333 0.6667 0.8497 1
Se Se1 2 0.3333 0.6667 0.2173 1
Se Se2 2 0.3333 0.6667 0.0832 1
] | 1.524 | 0.3969 |
MP | Hf2N2O | data_[Hf24N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
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 [9.5027]
_cell_length_b [5.4609]
_cell_length_c [14.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf24 N24 O12]'
_cell_volume [758.2720]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0018 0.0020 0.1429 1
Hf Hf1 8 0.1761 0.4978 0.4760 1
Hf Hf2 8 0.1774 0.4996 0.6901 1
N N3 8 0.1476 0.1440 0.2481 1
N N4 8 0.1620 0.2060 0.5823 1
N N5 8 0.1867 0.1522 0.9154 1
O O6 8 0.0106 0.3451 0.0820 1
O O7 4 0.0000 0.3113 0.7500 1
] | 2.296 | 0.4861 |
MP | K2Al2(SiO4)3 | data_[K4Al4Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7574]
_cell_length_b [10.0594]
_cell_length_c [10.1788]
_cell_angle_alpha [83.5719]
_cell_angle_beta [70.6633]
_cell_angle_gamma [70.4610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Al2(SiO4)3]
_chemical_formula_sum '[K4 Al4 Si6 O24]'
_cell_volume [615.2766]
_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 1 0.1717 0.4678 0.9657 1
K K1 1 0.3963 0.0319 0.4631 1
K K2 1 0.6030 0.5340 0.0342 1
K K3 1 0.8881 0.9683 0.5360 1
Al Al4 1 0.2619 0.4156 0.3233 1
Al Al5 1 0.3353 0.9152 0.1785 1
Al Al6 1 0.4277 0.0862 0.8231 1
Al Al7 1 0.9999 0.5865 0.6790 1
Si Si8 1 0.3272 0.6807 0.4107 1
Si Si9 1 0.4174 0.3205 0.5910 1
Si Si10 1 0.4876 0.1814 0.0909 1
Si Si11 1 0.7411 0.5005 0.5011 1
Si Si12 1 0.7570 0.8212 0.9106 1
Si Si13 1 0.9898 0.0021 0.0017 1
O O14 1 0.0997 0.9425 0.1266 1
O O15 1 0.1242 0.6943 0.5554 1
O O16 1 0.1657 0.0605 0.8770 1
O O17 1 0.2000 0.4267 0.7000 1
O O18 1 0.2932 0.8408 0.3467 1
O O19 1 0.3264 0.5746 0.3007 1
O O20 1 0.3759 0.3073 0.4445 1
O O21 1 0.3767 0.0746 0.2000 1
O O22 1 0.3863 0.3415 0.1550 1
O O23 1 0.4342 0.1941 0.9445 1
O O24 1 0.4466 0.6534 0.7871 1
O O25 1 0.4775 0.1605 0.6548 1
O O26 1 0.5672 0.6278 0.4407 1
O O27 1 0.5680 0.8076 0.0562 1
O O28 1 0.6347 0.3732 0.5626 1
O O29 1 0.6491 0.9265 0.8007 1
O O30 1 0.7566 0.1295 0.0637 1
O O31 1 0.7918 0.5590 0.6263 1
O O32 1 0.8548 0.8396 0.2889 1
O O33 1 0.8835 0.6611 0.8471 1
O O34 1 0.8891 0.3327 0.2079 1
O O35 1 0.9423 0.8759 0.9404 1
O O36 1 0.9747 0.4422 0.3761 1
O O37 1 0.9805 0.1665 0.7115 1
] | 0.387 | 0.1727 |
MP | Li4Mn2Si4O13 | data_[Li16Mn8Si16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.1707]
_cell_length_b [4.9437]
_cell_length_c [14.2528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4Mn2Si4O13]
_chemical_formula_sum '[Li16 Mn8 Si16 O52]'
_cell_volume [998.4999]
_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 0.0393 0.1820 0.7751 1
Li Li1 4 0.1135 0.6830 0.0799 1
Li Li2 4 0.1278 0.6631 0.8882 1
Li Li3 4 0.2100 0.2499 0.1641 1
Mn Mn4 4 0.0770 0.3549 0.3729 1
Mn Mn5 4 0.1769 0.1856 0.5790 1
Si Si6 4 0.0176 0.1555 0.9937 1
Si Si7 4 0.0682 0.6948 0.6785 1
Si Si8 4 0.1839 0.8526 0.2767 1
Si Si9 4 0.2241 0.1782 0.9591 1
O O10 4 0.0215 0.2120 0.1081 1
O O11 4 0.0234 0.4426 0.9389 1
O O12 4 0.0433 0.7795 0.7860 1
O O13 4 0.0658 0.0548 0.4678 1
O O14 4 0.0831 0.3702 0.6623 1
O O15 4 0.0894 0.6761 0.2975 1
O O16 4 0.1224 0.0014 0.9732 1
O O17 4 0.1622 0.8655 0.6495 1
O O18 4 0.1698 0.1772 0.2967 1
O O19 4 0.1902 0.4767 0.4856 1
O O20 4 0.2084 0.8332 0.1652 1
O O21 4 0.2130 0.4573 0.0194 1
O O22 4 0.2262 0.2552 0.8459 1
] | 1.33 | 0.3692 |
MP | CsK2Sc(PO4)2 | data_[Cs1K2Sc1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5584]
_cell_length_b [5.5584]
_cell_length_c [8.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsK2Sc(PO4)2]
_chemical_formula_sum '[Cs1 K2 Sc1 P2 O8]'
_cell_volume [214.9250]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
K K1 2 0.3333 0.6667 0.2485 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3333 0.6667 0.7826 1
O O4 6 0.1805 0.3611 0.8492 1
O O5 2 0.3333 0.6667 0.5924 1
] | 4.098 | 0.6237 |
MP | KAlSiO4 | data_[K24Al24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [18.3000]
_cell_length_b [18.3000]
_cell_length_c [8.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KAlSiO4]
_chemical_formula_sum '[K24 Al24 Si24 O96]'
_cell_volume [2480.4501]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0047 0.5272 0.9918 1
K K1 6 0.1373 0.8048 0.9956 1
K K2 6 0.1460 0.3335 0.4946 1
K K3 2 0.0000 0.0000 0.4863 1
K K4 2 0.3333 0.6667 0.0052 1
K K5 2 0.3333 0.6667 0.5047 1
Al Al6 6 0.0002 0.6683 0.6839 1
Al Al7 6 0.0079 0.1698 0.8113 1
Al Al8 6 0.1639 0.6554 0.2960 1
Al Al9 6 0.1747 0.4986 0.7960 1
Si Si10 6 0.0005 0.6656 0.2937 1
Si Si11 6 0.0087 0.1682 0.1944 1
Si Si12 6 0.1637 0.6579 0.6780 1
Si Si13 6 0.1737 0.4959 0.1780 1
O O14 6 0.0049 0.6699 0.4820 1
O O15 6 0.0238 0.2649 0.7250 1
O O16 6 0.0284 0.7705 0.7511 1
O O17 6 0.0375 0.1841 0.0102 1
O O18 6 0.0639 0.9311 0.7175 1
O O19 6 0.0700 0.4292 0.7332 1
O O20 6 0.0744 0.6413 0.7567 1
O O21 6 0.0924 0.1919 0.3000 1
O O22 6 0.0934 0.6878 0.2249 1
O O23 6 0.1020 0.4050 0.2527 1
O O24 6 0.1406 0.5641 0.1891 1
O O25 6 0.1492 0.6269 0.4951 1
O O26 6 0.1903 0.4834 0.9939 1
O O27 6 0.1995 0.6043 0.7729 1
O O28 6 0.2336 0.7588 0.6850 1
O O29 6 0.2634 0.5326 0.2716 1
] | 4.7 | 0.6577 |
MP | Cs2Al(NO3)5 | data_[Cs6Al3N15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.2978]
_cell_length_b [11.2978]
_cell_length_c [10.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Cs2Al(NO3)5]
_chemical_formula_sum '[Cs6 Al3 N15 O45]'
_cell_volume [1124.8260]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.5420 0.1667 1
Cs Cs1 3 0.0000 0.7050 0.6667 1
Al Al2 3 0.0000 0.3139 0.6667 1
N N3 6 0.0927 0.3453 0.3935 1
N N4 6 0.2427 0.5591 0.7545 1
N N5 3 0.0000 0.0997 0.6667 1
O O6 6 0.0281 0.3287 0.9742 1
O O7 6 0.0885 0.2080 0.7302 1
O O8 6 0.1078 0.4896 0.7363 1
O O9 6 0.1240 0.3621 0.5208 1
O O10 6 0.1884 0.8112 0.9829 1
O O11 6 0.1893 0.6940 0.4272 1
O O12 6 0.2949 0.6842 0.7656 1
O O13 3 0.0000 0.9919 0.6667 1
] | 2.917 | 0.5416 |
MP | Ba5Eu5(Fe5O13)2 | data_[Ba5Eu5Fe10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
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 [8.7981]
_cell_length_b [8.9527]
_cell_length_c [8.9570]
_cell_angle_alpha [89.9091]
_cell_angle_beta [78.1758]
_cell_angle_gamma [65.9532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba5Eu5(Fe5O13)2]
_chemical_formula_sum '[Ba5 Eu5 Fe10 O26]'
_cell_volume [627.9665]
_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 2 0.0002 0.9009 0.6978 1
Ba Ba1 2 0.0031 0.2980 0.8976 1
Ba Ba2 1 0.0000 0.5000 0.5000 1
Eu Eu3 2 0.4997 0.9049 0.2117 1
Eu Eu4 2 0.4999 0.2883 0.4046 1
Eu Eu5 1 0.5000 0.5000 0.0000 1
Fe Fe6 2 0.2472 0.6978 0.3501 1
Fe Fe7 2 0.2499 0.5034 0.7509 1
Fe Fe8 2 0.2502 0.3001 0.1465 1
Fe Fe9 2 0.2502 0.8993 0.9531 1
Fe Fe10 2 0.2599 0.0963 0.5479 1
O O11 2 0.0001 0.3989 0.1961 1
O O12 2 0.0022 0.2017 0.6010 1
O O13 2 0.2827 0.8785 0.4387 1
O O14 2 0.2833 0.2953 0.6484 1
O O15 2 0.2835 0.1913 0.3348 1
O O16 2 0.2835 0.9821 0.7517 1
O O17 2 0.3004 0.4807 0.2390 1
O O18 2 0.3009 0.6789 0.8408 1
O O19 2 0.3009 0.7788 0.1392 1
O O20 2 0.3016 0.0793 0.0394 1
O O21 2 0.3017 0.5794 0.5397 1
O O22 2 0.3017 0.3801 0.9404 1
O O23 1 0.0000 0.0000 0.0000 1
O O24 1 0.5000 0.0000 0.5000 1
] | 0.038 | 0.0304 |
MP | Nd10S19 | data_[Nd20S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.9643]
_cell_length_b [8.9643]
_cell_length_c [16.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Nd10S19]
_chemical_formula_sum '[Nd20 S38]'
_cell_volume [1304.8989]
_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
[
Nd Nd0 8 0.0983 0.2092 0.1277 1
Nd Nd1 8 0.1045 0.1946 0.6472 1
Nd Nd2 4 0.0000 0.5000 0.3645 1
S S3 8 0.0541 0.7198 0.4991 1
S S4 8 0.0982 0.2008 0.8237 1
S S5 8 0.1017 0.1969 0.3119 1
S S6 8 0.1389 0.6729 1.0000 1
S S7 4 0.0000 0.5000 0.1842 1
S S8 2 0.0000 0.0000 0.0000 1
] | 0.2 | 0.1082 |
MP | Al6C3N2 | data_[Al6C3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1648]
_cell_length_b [3.4794]
_cell_length_c [9.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al6C3N2]
_chemical_formula_sum '[Al6 C3 N2]'
_cell_volume [130.9573]
_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
[
Al Al0 1 0.0721 0.5000 0.6077 1
Al Al1 1 0.1622 0.0000 0.9362 1
Al Al2 1 0.2769 0.5000 0.2500 1
Al Al3 1 0.5124 0.0000 0.4874 1
Al Al4 1 0.6284 0.5000 0.8565 1
Al Al5 1 0.7577 0.0000 0.1648 1
C C6 1 0.1052 0.5000 0.8186 1
C C7 1 0.2617 0.0000 0.1619 1
C C8 1 0.7033 0.5000 0.4213 1
N N9 1 0.6655 0.0000 0.9474 1
N N10 1 0.8278 0.5000 0.2834 1
] | 0.036 | 0.0291 |
MP | AgBiI4 | data_[Ag4Bi4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.8048]
_cell_length_b [8.9283]
_cell_length_c [12.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AgBiI4]
_chemical_formula_sum '[Ag4 Bi4 I16]'
_cell_volume [1011.9697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
I I2 8 0.0000 0.0166 0.2408 1
I I3 8 0.2497 0.2500 0.5048 1
] | 1.046 | 0.3231 |
MP | Co4B6O13 | data_[Co8B12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.5433]
_cell_length_b [7.5433]
_cell_length_c [7.5433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Co4B6O13]
_chemical_formula_sum '[Co8 B12 O26]'
_cell_volume [429.2156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.1537 0.1537 0.8463 1
B B1 12 0.0000 0.2500 0.5000 1
O O2 24 0.0829 0.6411 0.6411 1
O O3 2 0.0000 0.0000 0.0000 1
] | 3.001 | 0.5483 |
MP | K5MoC7N7O | data_[K5Mo1C7N7O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8733]
_cell_length_b [7.9274]
_cell_length_c [8.1370]
_cell_angle_alpha [107.9702]
_cell_angle_beta [109.2561]
_cell_angle_gamma [108.1677]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K5MoC7N7O]
_chemical_formula_sum '[K5 Mo1 C7 N7 O1]'
_cell_volume [404.8299]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0935 0.8275 0.4509 1
K K1 1 0.3557 0.4817 0.6111 1
K K2 1 0.4878 0.7264 0.2309 1
K K3 1 0.6045 0.2523 0.0843 1
K K4 1 0.8354 0.3139 0.6789 1
Mo Mo5 1 0.9981 0.9992 0.9940 1
C C6 1 0.0684 0.3162 0.1252 1
C C7 1 0.1152 0.8023 0.8705 1
C C8 1 0.1400 0.1400 0.8510 1
C C9 1 0.2862 0.1024 0.2454 1
C C10 1 0.7048 0.9377 0.7709 1
C C11 1 0.8224 0.7093 0.9657 1
C C12 1 0.8913 0.0473 0.2119 1
N N13 1 0.1097 0.4859 0.2040 1
N N14 1 0.1925 0.7046 0.8220 1
N N15 1 0.2144 0.2223 0.7755 1
N N16 1 0.4439 0.1669 0.3830 1
N N17 1 0.5459 0.9110 0.6596 1
N N18 1 0.7185 0.5524 0.9454 1
N N19 1 0.8392 0.0818 0.3331 1
O O20 1 0.7326 0.5927 0.3754 1
] | 0.861 | 0.2884 |
MP | Na5B(SO4)4 | data_[Na40B8S32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.9703]
_cell_length_b [14.1218]
_cell_length_c [18.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na5B(SO4)4]
_chemical_formula_sum '[Na40 B8 S32 O128]'
_cell_volume [2870.7343]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0030 0.2399 0.7802 1
Na Na1 4 0.0030 0.8713 0.5854 1
Na Na2 4 0.0139 0.6463 0.6357 1
Na Na3 4 0.0240 0.1322 0.5902 1
Na Na4 4 0.0891 0.3748 0.6246 1
Na Na5 4 0.1932 0.8612 0.8755 1
Na Na6 4 0.2279 0.6272 0.8306 1
Na Na7 4 0.2290 0.1350 0.8874 1
Na Na8 4 0.2306 0.7303 0.0372 1
Na Na9 4 0.2391 0.3713 0.3548 1
B B10 4 0.0391 0.5026 0.9383 1
B B11 4 0.1849 0.9984 0.1937 1
S S12 4 0.0076 0.4928 0.7890 1
S S13 4 0.0138 0.3073 0.4526 1
S S14 4 0.0221 0.6877 0.4458 1
S S15 4 0.0513 0.9922 0.3189 1
S S16 4 0.1712 0.5010 0.0641 1
S S17 4 0.2200 0.9918 0.0440 1
S S18 4 0.2399 0.1901 0.2046 1
S S19 4 0.2446 0.8107 0.1974 1
O O20 4 0.0041 0.7144 0.0299 1
O O21 4 0.0120 0.9204 0.8360 1
O O22 4 0.0214 0.0934 0.8321 1
O O23 4 0.0329 0.7291 0.5183 1
O O24 4 0.0371 0.5786 0.4584 1
O O25 4 0.0430 0.4026 0.7554 1
O O26 4 0.0459 0.4160 0.4464 1
O O27 4 0.0501 0.5091 0.0978 1
O O28 4 0.0516 0.5759 0.7498 1
O O29 4 0.0703 0.9923 0.2333 1
O O30 4 0.0863 0.4956 0.8620 1
O O31 4 0.0946 0.2930 0.9101 1
O O32 4 0.1008 0.7099 0.9130 1
O O33 4 0.1205 0.2615 0.4221 1
O O34 4 0.1217 0.7964 0.1670 1
O O35 4 0.1223 0.2081 0.1702 1
O O36 4 0.1224 0.5031 0.3077 1
O O37 4 0.1266 0.7147 0.4002 1
O O38 4 0.1405 0.9990 0.1163 1
O O39 4 0.1500 0.9985 0.5624 1
O O40 4 0.1527 0.5123 0.9788 1
O O41 4 0.1547 0.2226 0.6616 1
O O42 4 0.1598 0.7770 0.6482 1
O O43 4 0.1733 0.9874 0.3523 1
O O44 4 0.1745 0.0717 0.0016 1
O O45 4 0.1871 0.8989 0.0132 1
O O46 4 0.2229 0.4069 0.0755 1
O O47 4 0.2300 0.9187 0.7065 1
O O48 4 0.2386 0.0806 0.7110 1
O O49 4 0.2461 0.5786 0.5823 1
O O50 4 0.2470 0.7701 0.7701 1
O O51 4 0.2492 0.2269 0.2787 1
] | 5.132 | 0.6797 |
MP | AgI | data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8486]
_cell_length_b [4.8486]
_cell_length_c [14.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag4 I4]'
_cell_volume [294.9544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.2685 1
Ag Ag1 2 0.3333 0.6667 0.9703 1
I I2 2 0.0000 0.0000 0.0063 1
I I3 2 0.3333 0.6667 0.7550 1
] | 1.376 | 0.3761 |
MP | Er2Te3 | data_[Er32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.6933]
_cell_length_b [12.2552]
_cell_length_c [25.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Er2Te3]
_chemical_formula_sum '[Er32 Te48]'
_cell_volume [2766.0012]
_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
[
Er Er0 16 0.0000 0.0000 0.2495 1
Er Er1 16 0.0000 0.0000 0.4173 1
Te Te2 32 0.0019 0.2496 0.5828 1
Te Te3 16 0.0014 0.2500 0.2500 1
] | 0.052 | 0.0389 |
MP | Ba2V2FeO9 | data_[Ba4V4Fe2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2723]
_cell_length_b [6.0636]
_cell_length_c [9.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2V2FeO9]
_chemical_formula_sum '[Ba4 V4 Fe2 O18]'
_cell_volume [430.0735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2741 0.7500 0.7628 1
Ba Ba1 2 0.3172 0.2500 0.4103 1
V V2 2 0.0446 0.7500 0.3318 1
V V3 2 0.4309 0.7500 0.1766 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
O O5 4 0.0029 0.5065 0.2141 1
O O6 4 0.4983 0.5224 0.2978 1
O O7 2 0.0774 0.2500 0.5579 1
O O8 2 0.1455 0.2500 0.0577 1
O O9 2 0.1922 0.7500 0.0532 1
O O10 2 0.2612 0.7500 0.4547 1
O O11 2 0.4597 0.2500 0.9429 1
] | 0.3 | 0.1447 |
MP | Li2TiMn3O8 | data_[Li8Ti4Mn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2469]
_cell_length_b [8.3336]
_cell_length_c [8.8069]
_cell_angle_alpha [89.9349]
_cell_angle_beta [89.5801]
_cell_angle_gamma [89.8393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiMn3O8]
_chemical_formula_sum '[Li8 Ti4 Mn12 O32]'
_cell_volume [605.2514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0042 0.9976 0.0001 1
Li Li1 1 0.2420 0.2445 0.2439 1
Li Li2 1 0.2548 0.7501 0.7458 1
Li Li3 1 0.4953 0.0074 0.4959 1
Li Li4 1 0.5036 0.5072 0.0063 1
Li Li5 1 0.7461 0.2536 0.7494 1
Li Li6 1 0.7558 0.7451 0.2485 1
Li Li7 1 0.9964 0.4957 0.5086 1
Ti Ti8 1 0.1313 0.3768 0.8729 1
Ti Ti9 1 0.3728 0.6141 0.3725 1
Ti Ti10 1 0.6296 0.1184 0.1267 1
Ti Ti11 1 0.8654 0.8845 0.6269 1
Mn Mn12 1 0.1225 0.6283 0.1214 1
Mn Mn13 1 0.1250 0.8755 0.3784 1
Mn Mn14 1 0.1293 0.1242 0.6257 1
Mn Mn15 1 0.3731 0.1266 0.8832 1
Mn Mn16 1 0.3746 0.8774 0.1349 1
Mn Mn17 1 0.3766 0.3712 0.6228 1
Mn Mn18 1 0.6240 0.8719 0.8811 1
Mn Mn19 1 0.6270 0.6224 0.6216 1
Mn Mn20 1 0.6274 0.3751 0.3691 1
Mn Mn21 1 0.8738 0.3768 0.1201 1
Mn Mn22 1 0.8752 0.1244 0.3735 1
Mn Mn23 1 0.8758 0.6244 0.8691 1
O O24 1 0.1080 0.1059 0.3762 1
O O25 1 0.1084 0.3918 0.1057 1
O O26 1 0.1091 0.6127 0.8695 1
O O27 1 0.1197 0.8883 0.5997 1
O O28 1 0.1362 0.8632 0.1516 1
O O29 1 0.1386 0.3606 0.6431 1
O O30 1 0.1398 0.6423 0.3793 1
O O31 1 0.1408 0.1425 0.8785 1
O O32 1 0.3607 0.3700 0.8763 1
O O33 1 0.3608 0.6424 0.1436 1
O O34 1 0.3610 0.8655 0.3571 1
O O35 1 0.3646 0.1397 0.6362 1
O O36 1 0.3860 0.8805 0.9111 1
O O37 1 0.3871 0.1057 0.1278 1
O O38 1 0.3886 0.3896 0.3656 1
O O39 1 0.3914 0.6119 0.6017 1
O O40 1 0.6084 0.8896 0.1352 1
O O41 1 0.6098 0.1114 0.8977 1
O O42 1 0.6133 0.6055 0.3714 1
O O43 1 0.6137 0.3821 0.5926 1
O O44 1 0.6372 0.1412 0.3586 1
O O45 1 0.6382 0.3641 0.1456 1
O O46 1 0.6402 0.8630 0.6218 1
O O47 1 0.6410 0.6412 0.8701 1
O O48 1 0.8566 0.1342 0.1222 1
O O49 1 0.8597 0.3604 0.3674 1
O O50 1 0.8616 0.6351 0.6464 1
O O51 1 0.8659 0.8606 0.8553 1
O O52 1 0.8854 0.3957 0.8749 1
O O53 1 0.8874 0.6208 0.0936 1
O O54 1 0.8894 0.1067 0.6308 1
O O55 1 0.8898 0.8830 0.3948 1
] | 0.753 | 0.266 |
MP | ScCrO3 | data_[Sc4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4080]
_cell_length_b [7.5540]
_cell_length_c [5.0889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScCrO3]
_chemical_formula_sum '[Sc4 Cr4 O12]'
_cell_volume [207.8889]
_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
[
Sc Sc0 4 0.0691 0.2500 0.5261 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1912 0.5733 0.3145 1
O O3 4 0.0638 0.7500 0.8583 1
] | 2.418 | 0.4979 |
MP | Li4V3Cr3(FeO8)2 | data_[Li4V3Cr3Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8786]
_cell_length_b [5.9129]
_cell_length_c [9.5910]
_cell_angle_alpha [89.4297]
_cell_angle_beta [89.8062]
_cell_angle_gamma [60.3819]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cr3(FeO8)2]
_chemical_formula_sum '[Li4 V3 Cr3 Fe2 O16]'
_cell_volume [289.8043]
_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 0.0002 0.9977 0.4957 1
Li Li1 1 0.3386 0.3379 0.3925 1
Li Li2 1 0.6721 0.6667 0.8908 1
Li Li3 1 0.9983 0.0020 0.9972 1
V V4 1 0.1772 0.6584 0.7156 1
V V5 1 0.6607 0.1625 0.7137 1
V V6 1 0.8265 0.8294 0.2152 1
Cr Cr7 1 0.1683 0.1700 0.7136 1
Cr Cr8 1 0.3384 0.8318 0.2139 1
Cr Cr9 1 0.8313 0.3388 0.2138 1
Fe Fe10 1 0.3200 0.3345 0.9921 1
Fe Fe11 1 0.6601 0.6615 0.4914 1
O O12 1 0.0398 0.4795 0.8385 1
O O13 1 0.1497 0.6753 0.1051 1
O O14 1 0.1615 0.1621 0.0974 1
O O15 1 0.3256 0.8357 0.5996 1
O O16 1 0.3331 0.3390 0.6029 1
O O17 1 0.4722 0.4925 0.8352 1
O O18 1 0.4945 0.0406 0.8359 1
O O19 1 0.5228 0.5219 0.3401 1
O O20 1 0.5341 0.9640 0.3354 1
O O21 1 0.6723 0.1513 0.1047 1
O O22 1 0.6765 0.6782 0.1038 1
O O23 1 0.8247 0.3205 0.6029 1
O O24 1 0.8437 0.8273 0.6059 1
O O25 1 0.9637 0.5338 0.3353 1
O O26 1 0.9942 0.9936 0.3087 1
O O27 1 0.9996 0.9942 0.8109 1
] | 1.033 | 0.3208 |
MP | K3HS3O11 | data_[K12H4S12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6979]
_cell_length_b [8.2507]
_cell_length_c [9.9710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3HS3O11]
_chemical_formula_sum '[K12 H4 S12 O44]'
_cell_volume [1119.1774]
_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 0.1689 0.1401 0.2102 1
K K1 4 0.1863 0.6157 0.3526 1
K K2 4 0.4403 0.5801 0.7339 1
H H3 4 0.0024 0.5923 0.9064 1
S S4 4 0.0116 0.7485 0.0849 1
S S5 4 0.2914 0.5296 0.0553 1
S S6 4 0.3959 0.2284 0.9909 1
O O7 4 0.0069 0.5893 0.1522 1
O O8 4 0.0110 0.7125 0.9266 1
O O9 4 0.0756 0.1533 0.9032 1
O O10 4 0.1049 0.6677 0.6236 1
O O11 4 0.2116 0.0625 0.6025 1
O O12 4 0.2750 0.5739 0.9120 1
O O13 4 0.3162 0.1265 0.0291 1
O O14 4 0.3295 0.6590 0.1456 1
O O15 4 0.3877 0.2323 0.3473 1
O O16 4 0.3893 0.0931 0.5700 1
O O17 4 0.4936 0.1791 0.0506 1
] | 5.17 | 0.6815 |
MP | Gd3Sb4Au3 | data_[Gd12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.0051]
_cell_length_b [10.0051]
_cell_length_c [10.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Gd3Sb4Au3]
_chemical_formula_sum '[Gd12 Sb16 Au12]'
_cell_volume [1001.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0867 0.4133 0.5867 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.498 | 0.2045 |
MP | BaZr4(PO4)6 | data_[Ba3Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8533]
_cell_length_b [8.8533]
_cell_length_c [24.1480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaZr4(PO4)6]
_chemical_formula_sum '[Ba3 Zr12 P18 O72]'
_cell_volume [1639.1449]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Zr Zr1 6 0.0000 0.0000 0.1510 1
Zr Zr2 6 0.0000 0.0000 0.3545 1
P P3 18 0.0048 0.7163 0.7483 1
O O4 18 0.0080 0.1877 0.9078 1
O O5 18 0.0190 0.1999 0.1989 1
O O6 18 0.0455 0.8324 0.4022 1
O O7 18 0.0589 0.8411 0.6982 1
] | 4.345 | 0.6382 |
MP | Rb3ClO | data_[Rb12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0699]
_cell_length_b [4.3560]
_cell_length_c [15.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3ClO]
_chemical_formula_sum '[Rb12 Cl4 O4]'
_cell_volume [629.8319]
_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 0.0222 0.2500 0.4054 1
Rb Rb1 4 0.1732 0.2500 0.0001 1
Rb Rb2 4 0.2100 0.7500 0.2087 1
Cl Cl3 4 0.0792 0.7500 0.8260 1
O O4 4 0.1688 0.2500 0.5610 1
] | 1.223 | 0.3527 |
MP | LiFeF3 | data_[Li4Fe4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2722]
_cell_length_b [5.3678]
_cell_length_c [10.0551]
_cell_angle_alpha [95.3588]
_cell_angle_beta [100.3934]
_cell_angle_gamma [118.9115]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [239.5549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0385 0.7268 0.4435 1
Li Li1 1 0.2019 0.5008 0.9298 1
Li Li2 1 0.7778 0.5000 0.0672 1
Li Li3 1 0.9684 0.2936 0.5673 1
Fe Fe4 1 0.2401 0.2627 0.2518 1
Fe Fe5 1 0.4260 0.0724 0.7519 1
Fe Fe6 1 0.5774 0.9193 0.2480 1
Fe Fe7 1 0.7491 0.7416 0.7480 1
F F8 1 0.0195 0.9900 0.6213 1
F F9 1 0.1599 0.8084 0.8621 1
F F10 1 0.1741 0.5313 0.1194 1
F F11 1 0.3253 0.9896 0.3651 1
F F12 1 0.3368 0.6794 0.6301 1
F F13 1 0.5023 0.1956 0.1405 1
F F14 1 0.5219 0.4655 0.8810 1
F F15 1 0.6395 0.6485 0.3604 1
F F16 1 0.6754 0.3540 0.6400 1
F F17 1 0.8342 0.1291 0.8594 1
F F18 1 0.8489 0.8752 0.1376 1
F F19 1 0.9831 0.3160 0.3756 1
] | 3.453 | 0.5819 |
MP | CsEr3Se5 | data_[Cs4Er12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.1301]
_cell_length_b [4.1249]
_cell_length_c [12.4299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEr3Se5]
_chemical_formula_sum '[Cs4 Er12 Se20]'
_cell_volume [1134.6492]
_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 0.0924 0.2500 0.8534 1
Er Er1 4 0.0540 0.7500 0.3919 1
Er Er2 4 0.1747 0.2500 0.2030 1
Er Er3 4 0.1978 0.2500 0.5429 1
Se Se4 4 0.0478 0.2500 0.2360 1
Se Se5 4 0.0690 0.2500 0.5516 1
Se Se6 4 0.1747 0.7500 0.0509 1
Se Se7 4 0.1846 0.7500 0.3740 1
Se Se8 4 0.1978 0.7500 0.6935 1
] | 1.673 | 0.4165 |
MP | KSiBiS4 | data_[K4Si4Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5584]
_cell_length_b [6.8090]
_cell_length_c [17.5596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSiBiS4]
_chemical_formula_sum '[K4 Si4 Bi4 S16]'
_cell_volume [748.0548]
_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 0.2817 0.2498 0.0356 1
Si Si1 4 0.2057 0.7352 0.1578 1
Bi Bi2 4 0.2412 0.1998 0.7793 1
S S3 4 0.0130 0.5065 0.6428 1
S S4 4 0.0169 0.0010 0.3660 1
S S5 4 0.4027 0.6872 0.2792 1
S S6 4 0.4111 0.7491 0.0842 1
] | 2.055 | 0.4612 |
MP | HoSbO4 | data_[Ho4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6835]
_cell_length_b [5.3825]
_cell_length_c [7.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoSbO4]
_chemical_formula_sum '[Ho4 Sb4 O16]'
_cell_volume [308.7271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.3511 0.7265 0.1172 1
Sb Sb1 4 0.1609 0.2352 0.3079 1
O O2 4 0.0699 0.5915 0.6927 1
O O3 4 0.1740 0.1165 0.5614 1
O O4 4 0.3145 0.5217 0.3830 1
O O5 4 0.3862 0.0348 0.3211 1
] | 2.293 | 0.4858 |
MP | Li4TiCrO6 | data_[Li16Ti4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0657]
_cell_length_b [8.7689]
_cell_length_c [9.7979]
_cell_angle_alpha [98.6527]
_cell_angle_beta [94.7279]
_cell_angle_gamma [90.2060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiCrO6]
_chemical_formula_sum '[Li16 Ti4 Cr4 O24]'
_cell_volume [428.7573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0115 0.8331 0.5005 1
Li Li1 1 0.1271 0.6260 0.2500 1
Li Li2 1 0.2444 0.7510 0.9996 1
Li Li3 1 0.2473 0.4210 0.0008 1
Li Li4 1 0.2574 0.0796 0.9996 1
Li Li5 1 0.3752 0.8740 0.7500 1
Li Li6 1 0.4931 0.6683 0.5005 1
Li Li7 1 0.4947 0.0006 0.4998 1
Li Li8 1 0.5118 0.3324 0.5004 1
Li Li9 1 0.6272 0.1260 0.2501 1
Li Li10 1 0.7474 0.9219 0.0010 1
Li Li11 1 0.7486 0.2495 0.0003 1
Li Li12 1 0.7534 0.5779 0.9987 1
Li Li13 1 0.8754 0.3759 0.7501 1
Li Li14 1 0.9885 0.1668 0.4991 1
Li Li15 1 0.9996 0.4993 0.5008 1
Ti Ti16 1 0.1229 0.2903 0.2496 1
Ti Ti17 1 0.3712 0.2119 0.7494 1
Ti Ti18 1 0.6217 0.7900 0.2492 1
Ti Ti19 1 0.8729 0.0383 0.7496 1
Cr Cr20 1 0.1266 0.9591 0.2503 1
Cr Cr21 1 0.3765 0.5475 0.7509 1
Cr Cr22 1 0.6276 0.4595 0.2506 1
Cr Cr23 1 0.8756 0.7029 0.7502 1
O O24 1 0.0359 0.8902 0.8617 1
O O25 1 0.0649 0.5755 0.8641 1
O O26 1 0.0712 0.2157 0.8643 1
O O27 1 0.1787 0.0343 0.6357 1
O O28 1 0.1852 0.6735 0.6363 1
O O29 1 0.2143 0.3594 0.6376 1
O O30 1 0.2859 0.1389 0.3621 1
O O31 1 0.3248 0.8208 0.3664 1
O O32 1 0.3273 0.4662 0.3622 1
O O33 1 0.4201 0.9286 0.1355 1
O O34 1 0.4319 0.2867 0.1383 1
O O35 1 0.4606 0.6076 0.1354 1
O O36 1 0.5362 0.3979 0.8617 1
O O37 1 0.5650 0.7128 0.8627 1
O O38 1 0.5712 0.0733 0.8659 1
O O39 1 0.6786 0.1765 0.6338 1
O O40 1 0.6854 0.5384 0.6380 1
O O41 1 0.7141 0.8523 0.6375 1
O O42 1 0.7863 0.6390 0.3622 1
O O43 1 0.8252 0.3213 0.3666 1
O O44 1 0.8266 0.9658 0.3617 1
O O45 1 0.9203 0.4288 0.1356 1
O O46 1 0.9313 0.7862 0.1379 1
O O47 1 0.9614 0.1074 0.1358 1
] | 1.281 | 0.3618 |
MP | Cs4IrO4 | data_[Cs8Ir2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5783]
_cell_length_b [6.8175]
_cell_length_c [6.7844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs4IrO4]
_chemical_formula_sum '[Cs8 Ir2 O8]'
_cell_volume [462.7825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1150 0.5000 0.8421 1
Cs Cs1 4 0.1906 0.0000 0.5910 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1060 0.2014 0.1828 1
] | 0.365 | 0.1659 |
MP | LiMn2P2(H2O5)2 | data_[Li1Mn2P2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0892]
_cell_length_b [5.4849]
_cell_length_c [7.6911]
_cell_angle_alpha [103.5814]
_cell_angle_beta [104.3958]
_cell_angle_gamma [99.4251]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2P2(H2O5)2]
_chemical_formula_sum '[Li1 Mn2 P2 H4 O10]'
_cell_volume [196.4215]
_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 0.0948 0.3839 0.9202 1
Mn Mn1 1 0.5127 0.0054 0.0028 1
Mn Mn2 1 0.9907 0.4932 0.4974 1
P P3 1 0.4188 0.5687 0.2536 1
P P4 1 0.5771 0.4425 0.7484 1
H H5 1 0.0717 0.1345 0.2196 1
H H6 1 0.1191 0.0250 0.6806 1
H H7 1 0.8821 0.9428 0.3004 1
H H8 1 0.9251 0.8530 0.7743 1
O O9 1 0.1083 0.8832 0.7399 1
O O10 1 0.2463 0.3600 0.6843 1
O O11 1 0.2927 0.6365 0.4175 1
O O12 1 0.3086 0.2755 0.1441 1
O O13 1 0.3307 0.7158 0.1098 1
O O14 1 0.6760 0.7381 0.8313 1
O O15 1 0.6871 0.3507 0.5780 1
O O16 1 0.6883 0.3025 0.8929 1
O O17 1 0.7452 0.6456 0.3347 1
O O18 1 0.8998 0.1057 0.2629 1
] | 0.768 | 0.2692 |
MP | Si | data_[Si232]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.6455]
_cell_length_b [17.6455]
_cell_length_c [17.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si232]'
_cell_volume [5494.1772]
_cell_formula_units_Z [232]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0132 0.5411 0.2287 1
Si Si1 24 0.0185 0.5832 0.7316 1
Si Si2 24 0.0266 0.0842 0.8958 1
Si Si3 24 0.0268 0.1974 0.7033 1
Si Si4 24 0.0446 0.1063 0.4374 1
Si Si5 24 0.0819 0.7375 0.3459 1
Si Si6 24 0.0958 0.1059 0.3157 1
Si Si7 24 0.0984 0.6081 0.3076 1
Si Si8 24 0.1103 0.2365 0.2863 1
Si Si9 8 0.1897 0.6897 0.8103 1
Si Si10 8 0.2340 0.2340 0.2340 1
] | 1.03 | 0.3203 |
MP | BiOF | data_[Bi12O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [7.9175]
_cell_length_b [10.9822]
_cell_length_c [7.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi12 O12 F12]'
_cell_volume [658.9873]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0173 0.7123 0.5752 1
Bi Bi1 4 0.2729 0.5086 0.9225 1
Bi Bi2 4 0.4693 0.6934 0.6275 1
O O3 4 0.2311 0.5892 0.6476 1
O O4 4 0.2487 0.6838 0.0668 1
O O5 4 0.4881 0.1051 0.6021 1
F F6 4 0.0034 0.6362 0.2952 1
F F7 4 0.0566 0.1229 0.6294 1
F F8 4 0.4301 0.1478 0.2084 1
] | 3.266 | 0.5685 |
MP | Na2Ti2Si2O11 | data_[Na4Ti4Si4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4050]
_cell_length_b [7.0944]
_cell_length_c [12.3532]
_cell_angle_alpha [93.5446]
_cell_angle_beta [97.4100]
_cell_angle_gamma [90.2731]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ti2Si2O11]
_chemical_formula_sum '[Na4 Ti4 Si4 O22]'
_cell_volume [468.7865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1807 0.6682 0.7984 1
Na Na1 1 0.2514 0.8870 0.5155 1
Na Na2 1 0.7444 0.1144 0.4908 1
Na Na3 1 0.8161 0.3309 0.2070 1
Ti Ti4 1 0.1714 0.1751 0.7420 1
Ti Ti5 1 0.2202 0.3869 0.4988 1
Ti Ti6 1 0.7778 0.6126 0.5068 1
Ti Ti7 1 0.8310 0.8247 0.2643 1
Si Si8 1 0.3215 0.1229 0.2805 1
Si Si9 1 0.3453 0.5531 0.2693 1
Si Si10 1 0.6559 0.4463 0.7366 1
Si Si11 1 0.6764 0.8764 0.7244 1
O O12 1 0.0524 0.0260 0.2350 1
O O13 1 0.0796 0.6451 0.2279 1
O O14 1 0.0850 0.6003 0.5865 1
O O15 1 0.0912 0.1615 0.9855 1
O O16 1 0.1368 0.1947 0.5964 1
O O17 1 0.3222 0.3282 0.2234 1
O O18 1 0.3407 0.1672 0.4146 1
O O19 1 0.3866 0.8059 0.0003 1
O O20 1 0.4046 0.5631 0.4068 1
O O21 1 0.4208 0.3661 0.7907 1
O O22 1 0.4291 0.9841 0.7547 1
O O23 1 0.5702 0.0138 0.2530 1
O O24 1 0.5853 0.6308 0.2178 1
O O25 1 0.5924 0.4357 0.5992 1
O O26 1 0.6122 0.8385 0.0201 1
O O27 1 0.6532 0.8322 0.5903 1
O O28 1 0.6797 0.6714 0.7819 1
O O29 1 0.8662 0.8051 0.4099 1
O O30 1 0.8772 0.2013 0.0019 1
O O31 1 0.9117 0.3992 0.4196 1
O O32 1 0.9247 0.3573 0.7762 1
O O33 1 0.9458 0.9744 0.7676 1
] | 0.341 | 0.1583 |
MP | LiCuF4 | data_[Li6Cu6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8021]
_cell_length_b [7.9523]
_cell_length_c [9.8920]
_cell_angle_alpha [98.9812]
_cell_angle_beta [105.8089]
_cell_angle_gamma [101.3298]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuF4]
_chemical_formula_sum '[Li6 Cu6 F24]'
_cell_volume [492.1857]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0048 0.4743 0.7384 1
Li Li1 2 0.1548 0.0759 0.3432 1
Li Li2 2 0.4995 0.8126 0.1060 1
Cu Cu3 2 0.0515 0.1961 0.0025 1
Cu Cu4 2 0.2573 0.8022 0.5837 1
Cu Cu5 2 0.4657 0.4019 0.2425 1
F F6 2 0.0251 0.2182 0.4340 1
F F7 2 0.0490 0.0251 0.1367 1
F F8 2 0.0557 0.3364 0.8707 1
F F9 2 0.1807 0.3907 0.1846 1
F F10 2 0.1974 0.5985 0.4404 1
F F11 2 0.2148 0.7835 0.9929 1
F F12 2 0.2657 0.6224 0.7192 1
F F13 2 0.2769 0.9345 0.4488 1
F F14 2 0.3420 0.2001 0.0291 1
F F15 2 0.3488 0.9955 0.7392 1
F F16 2 0.4290 0.2331 0.3479 1
F F17 2 0.4713 0.4062 0.8203 1
] | 0.041 | 0.0323 |
MP | W(Br3N)2 | data_[W4Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6136]
_cell_length_b [10.6136]
_cell_length_c [10.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [W(Br3N)2]
_chemical_formula_sum '[W4 Br24 N8]'
_cell_volume [1195.5947]
_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
[
W W0 4 0.0000 0.0000 0.0000 1
Br Br1 24 0.0000 0.0000 0.2333 1
N N2 8 0.2500 0.2500 0.2500 1
] | 0.873 | 0.2908 |
MP | NbAl2(SeCl4)2 | data_[Nb4Al8Se8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2813]
_cell_length_b [10.2438]
_cell_length_c [18.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbAl2(SeCl4)2]
_chemical_formula_sum '[Nb4 Al8 Se8 Cl32]'
_cell_volume [1594.2937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.4155 0.1065 0.4419 1
Al Al1 4 0.1080 0.1496 0.9176 1
Al Al2 4 0.4302 0.2302 0.2618 1
Se Se3 4 0.2996 0.5105 0.0310 1
Se Se4 4 0.3072 0.6356 0.9292 1
Cl Cl5 4 0.0639 0.6720 0.5389 1
Cl Cl6 4 0.1010 0.5237 0.3556 1
Cl Cl7 4 0.1092 0.1726 0.3496 1
Cl Cl8 4 0.2327 0.1699 0.6727 1
Cl Cl9 4 0.3581 0.0399 0.2950 1
Cl Cl10 4 0.3598 0.1880 0.0123 1
Cl Cl11 4 0.3719 0.6965 0.2626 1
Cl Cl12 4 0.4987 0.1854 0.8818 1
] | 1.919 | 0.4461 |
MP | Pr2(SO4)3 | data_[Pr8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.7675]
_cell_length_b [6.7951]
_cell_length_c [7.0619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2(SO4)3]
_chemical_formula_sum '[Pr8 S12 O48]'
_cell_volume [997.5348]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1322 0.1477 0.1302 1
S S1 8 0.1831 0.3166 0.6777 1
S S2 4 0.0000 0.1645 0.2500 1
O O3 8 0.0237 0.2838 0.1111 1
O O4 8 0.0559 0.0359 0.3562 1
O O5 8 0.1473 0.4977 0.1239 1
O O6 8 0.1518 0.1904 0.8002 1
O O7 8 0.1774 0.1959 0.4967 1
O O8 8 0.2497 0.1456 0.2101 1
] | 5.402 | 0.6926 |
MP | K2NaTlF6 | data_[K8Na4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8914]
_cell_length_b [8.8914]
_cell_length_c [8.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaTlF6]
_chemical_formula_sum '[K8 Na4 Tl4 F24]'
_cell_volume [702.9288]
_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
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2459 1
] | 3.62 | 0.5934 |
MP | Ca7SeN6 | data_[Ca28Se4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.1308]
_cell_length_b [6.3898]
_cell_length_c [12.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca7SeN6]
_chemical_formula_sum '[Ca28 Se4 N24]'
_cell_volume [970.7823]
_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 8 0.0604 0.2935 0.5012 1
Ca Ca1 8 0.1959 0.1589 0.8867 1
Ca Ca2 8 0.2204 0.1094 0.1537 1
Ca Ca3 4 0.0000 0.4347 0.2500 1
Se Se4 4 0.0000 0.0499 0.7500 1
N N5 8 0.1062 0.2236 0.6966 1
N N6 8 0.1319 0.3563 0.0372 1
N N7 8 0.1405 0.1990 0.3335 1
] | 0.428 | 0.1849 |
MP | CaIn2O4 | data_[Ca8In16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.3825]
_cell_length_b [9.3825]
_cell_length_c [9.3825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaIn2O4]
_chemical_formula_sum '[Ca8 In16 O32]'
_cell_volume [825.9474]
_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
[
Ca Ca0 8 0.0000 0.0000 0.5000 1
In In1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1115 0.1115 0.8885 1
] | 2.021 | 0.4575 |
MP | Ni3H2Se3O10 | data_[Ni6H4Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0959]
_cell_length_b [8.2211]
_cell_length_c [8.5073]
_cell_angle_alpha [69.8274]
_cell_angle_beta [62.9123]
_cell_angle_gamma [68.0419]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni3H2Se3O10]
_chemical_formula_sum '[Ni6 H4 Se6 O20]'
_cell_volume [456.9774]
_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
[
Ni Ni0 2 0.2900 0.1332 0.6092 1
Ni Ni1 2 0.3467 0.9631 0.1974 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
H H4 2 0.0349 0.8763 0.6867 1
H H5 2 0.0612 0.1888 0.4045 1
Se Se6 2 0.1733 0.6702 0.2983 1
Se Se7 2 0.2037 0.3318 0.9390 1
Se Se8 2 0.4308 0.7636 0.7635 1
O O9 2 0.0567 0.2722 0.5456 1
O O10 2 0.0875 0.1298 0.3064 1
O O11 2 0.1354 0.2118 0.8529 1
O O12 2 0.1951 0.8605 0.1201 1
O O13 2 0.2062 0.8966 0.7575 1
O O14 2 0.2929 0.4878 0.7567 1
O O15 2 0.3034 0.7141 0.3869 1
O O16 2 0.4058 0.1731 0.9751 1
O O17 2 0.4464 0.3105 0.4384 1
O O18 2 0.4640 0.0525 0.3296 1
] | 2.978 | 0.5465 |
MP | MnHC4N3O5 | data_[Mn16H16C64N48O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.0831]
_cell_length_b [12.0831]
_cell_length_c [17.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MnHC4N3O5]
_chemical_formula_sum '[Mn16 H16 C64 N48 O80]'
_cell_volume [2584.0116]
_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
[
Mn Mn0 16 0.0915 0.4037 0.9058 1
H H1 16 0.0456 0.1310 0.0656 1
C C2 16 0.0025 0.1237 0.1793 1
C C3 16 0.1062 0.7853 0.4958 1
C C4 16 0.1127 0.1893 0.8080 1
C C5 16 0.1252 0.3739 0.1797 1
N N6 16 0.0213 0.3725 0.1472 1
N N7 16 0.0907 0.3816 0.0247 1
N N8 16 0.1132 0.7139 0.3692 1
O O9 16 0.0610 0.5703 0.9011 1
O O10 16 0.0986 0.1243 0.2024 1
O O11 16 0.0990 0.2589 0.6843 1
O O12 16 0.1094 0.8807 0.4677 1
O O13 16 0.1355 0.3630 0.2490 1
] | 0.24 | 0.1235 |
MP | PtS4N3Cl | data_[Pt4S16N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4235]
_cell_length_b [13.8272]
_cell_length_c [5.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PtS4N3Cl]
_chemical_formula_sum '[Pt4 S16 N12 Cl4]'
_cell_volume [865.2788]
_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
[
Pt Pt0 4 0.1722 0.2500 0.0180 1
S S1 8 0.0092 0.1432 0.4021 1
S S2 8 0.1685 0.0868 0.0328 1
N N3 8 0.0756 0.0638 0.2524 1
N N4 4 0.0542 0.2500 0.2847 1
Cl Cl5 4 0.1868 0.7500 0.2104 1
] | 1.504 | 0.3942 |
MP | LiAlH16(CN)4 | data_[Li8Al8H128C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
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 [I4_1]
_cell_length_a [14.3379]
_cell_length_b [14.3379]
_cell_length_c [9.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [LiAlH16(CN)4]
_chemical_formula_sum '[Li8 Al8 H128 C32 N32]'
_cell_volume [1956.9816]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0100 0.3375 0.5797 1
Al Al1 8 0.0092 0.8401 0.4430 1
H H2 8 0.0033 0.0745 0.2268 1
H H3 8 0.0033 0.1363 0.7628 1
H H4 8 0.0109 0.6510 0.2419 1
H H5 8 0.0123 0.5755 0.7886 1
H H6 8 0.0582 0.7354 0.8493 1
H H7 8 0.0583 0.2278 0.1379 1
H H8 8 0.0786 0.3894 0.9843 1
H H9 8 0.1087 0.7192 0.1937 1
H H10 8 0.1090 0.1921 0.8079 1
H H11 8 0.1111 0.6507 0.9585 1
H H12 8 0.1140 0.8759 0.0387 1
H H13 8 0.1315 0.1327 0.0946 1
H H14 8 0.1336 0.7253 0.4604 1
H H15 8 0.1431 0.2003 0.5577 1
H H16 8 0.1605 0.2061 0.2371 1
H H17 8 0.1739 0.7008 0.8174 1
C C18 8 0.0756 0.1474 0.7278 1
C C19 8 0.0791 0.6761 0.2794 1
C C20 8 0.1017 0.1719 0.1836 1
C C21 8 0.1048 0.6743 0.8484 1
N N22 8 0.0521 0.1106 0.2831 1
N N23 8 0.0693 0.7243 0.4143 1
N N24 8 0.0735 0.6015 0.7498 1
N N25 8 0.0754 0.1905 0.5882 1
] | 3.689 | 0.598 |
MP | Sr3Fe2Br2O5 | data_[Sr6Fe4Br4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0102]
_cell_length_b [4.0102]
_cell_length_c [26.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Fe2Br2O5]
_chemical_formula_sum '[Sr6 Fe4 Br4 O10]'
_cell_volume [429.7510]
_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 0.0000 0.0000 0.1410 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.0000 0.4281 1
Br Br3 4 0.0000 0.0000 0.3057 1
O O4 8 0.0000 0.5000 0.0819 1
O O5 2 0.0000 0.0000 0.5000 1
] | 0.989 | 0.3129 |
MP | NiSb6Ru | data_[Ni4Sb24Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0260]
_cell_length_b [9.2901]
_cell_length_c [9.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiSb6Ru]
_chemical_formula_sum '[Ni4 Sb24 Ru4]'
_cell_volume [797.6188]
_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
[
Ni Ni0 4 0.2500 0.2500 0.5000 1
Sb Sb1 8 0.0024 0.3379 0.1595 1
Sb Sb2 8 0.1623 0.3428 0.6607 1
Sb Sb3 4 0.1567 0.0000 0.8204 1
Sb Sb4 4 0.1577 0.0000 0.4961 1
Ru Ru5 4 0.2500 0.2500 0.0000 1
] | 0.068 | 0.0479 |
MP | KBaNa2Ti3Fe(Si2O9)2 | data_[K1Ba1Na2Ti3Fe1Si4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3897]
_cell_length_b [7.1345]
_cell_length_c [10.9070]
_cell_angle_alpha [71.0076]
_cell_angle_beta [83.8381]
_cell_angle_gamma [89.9904]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBaNa2Ti3Fe(Si2O9)2]
_chemical_formula_sum '[K1 Ba1 Na2 Ti3 Fe1 Si4 O18]'
_cell_volume [394.0140]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2618 0.2809 0.4363 1
Ba Ba1 1 0.7403 0.7208 0.5568 1
Na Na2 1 0.4995 0.2560 0.0006 1
Na Na3 1 0.9988 0.9980 0.0014 1
Ti Ti4 1 0.2993 0.8502 0.2830 1
Ti Ti5 1 0.7016 0.1346 0.7159 1
Ti Ti6 1 0.9982 0.4965 0.0014 1
Fe Fe7 1 0.5004 0.7224 0.9996 1
Si Si8 1 0.1958 0.4195 0.7267 1
Si Si9 1 0.2095 0.8578 0.7238 1
Si Si10 1 0.7893 0.5774 0.2776 1
Si Si11 1 0.8042 0.1474 0.2751 1
O O12 1 0.0272 0.6482 0.3347 1
O O13 1 0.0373 0.0156 0.3355 1
O O14 1 0.1522 0.3532 0.8858 1
O O15 1 0.2014 0.7783 0.8829 1
O O16 1 0.2161 0.6685 0.6636 1
O O17 1 0.2743 0.4981 0.0907 1
O O18 1 0.3474 0.9046 0.1143 1
O O19 1 0.4635 0.3521 0.6735 1
O O20 1 0.4708 0.9831 0.6545 1
O O21 1 0.5319 0.6405 0.3474 1
O O22 1 0.5405 0.0198 0.3280 1
O O23 1 0.6554 0.0229 0.8843 1
O O24 1 0.7268 0.5919 0.9053 1
O O25 1 0.7842 0.3319 0.3366 1
O O26 1 0.7973 0.6569 0.1176 1
O O27 1 0.8471 0.2394 0.1151 1
O O28 1 0.9592 0.3551 0.6660 1
O O29 1 0.9685 0.9784 0.6661 1
] | 2.651 | 0.5192 |
MP | Li6V2B4SO16 | data_[Li48V16B32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.3793]
_cell_length_b [13.3793]
_cell_length_c [13.3793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Li6V2B4SO16]
_chemical_formula_sum '[Li48 V16 B32 S8 O128]'
_cell_volume [2394.9469]
_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 48 0.0000 0.0000 0.2205 1
V V1 16 0.1250 0.1250 0.6250 1
B B2 32 0.0925 0.0925 0.4075 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0157 0.1028 0.3395 1
O O5 32 0.0646 0.0646 0.0646 1
] | 1.921 | 0.4463 |
MP | BaNaP3(HO2)6 | data_[Ba2Na2P6H12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1190]
_cell_length_b [9.1210]
_cell_length_c [10.0811]
_cell_angle_alpha [63.8924]
_cell_angle_beta [84.6744]
_cell_angle_gamma [74.7011]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNaP3(HO2)6]
_chemical_formula_sum '[Ba2 Na2 P6 H12 O24]'
_cell_volume [566.7717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0429 0.2373 0.8070 1
Na Na1 2 0.2188 0.3690 0.1296 1
P P2 2 0.1430 0.6920 0.5819 1
P P3 2 0.1994 0.7735 0.8220 1
P P4 2 0.4555 0.4727 0.8004 1
H H5 2 0.2308 0.3100 0.4794 1
H H6 2 0.2629 0.9835 0.3531 1
H H7 2 0.2917 0.0068 0.1398 1
H H8 2 0.3444 0.9032 0.0430 1
H H9 2 0.3999 0.3438 0.5393 1
H H10 2 0.4736 0.0092 0.3140 1
O O11 2 0.0066 0.4068 0.3432 1
O O12 2 0.0559 0.6910 0.9294 1
O O13 2 0.1392 0.7882 0.4180 1
O O14 2 0.1406 0.8214 0.6526 1
O O15 2 0.2373 0.9761 0.0707 1
O O16 2 0.2456 0.9248 0.8192 1
O O17 2 0.3145 0.2671 0.5681 1
O O18 2 0.3277 0.5687 0.2103 1
O O19 2 0.3365 0.0607 0.2814 1
O O20 2 0.3520 0.3406 0.8969 1
O O21 2 0.3628 0.5665 0.6316 1
O O22 2 0.4050 0.6308 0.8454 1
] | 5.277 | 0.6867 |
MP | Cs3Bi7Se12 | data_[Cs6Bi14Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [27.7849]
_cell_length_b [4.2842]
_cell_length_c [13.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs3Bi7Se12]
_chemical_formula_sum '[Cs6 Bi14 Se24]'
_cell_volume [1526.4589]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1345 0.5000 0.8678 1
Cs Cs1 2 0.3621 0.0000 0.1206 1
Cs Cs2 2 0.4731 0.5000 0.4271 1
Bi Bi3 2 0.0881 0.0000 0.2582 1
Bi Bi4 2 0.1808 0.5000 0.5209 1
Bi Bi5 2 0.2218 0.5000 0.2133 1
Bi Bi6 2 0.2772 0.0000 0.7849 1
Bi Bi7 2 0.3193 0.0000 0.4790 1
Bi Bi8 2 0.4136 0.5000 0.7411 1
Bi Bi9 2 0.4997 0.0000 0.9986 1
Se Se10 2 0.0176 0.0000 0.8580 1
Se Se11 2 0.0764 0.5000 0.4072 1
Se Se12 2 0.1079 0.5000 0.1239 1
Se Se13 2 0.1722 0.0000 0.6669 1
Se Se14 2 0.2014 0.0000 0.3790 1
Se Se15 2 0.2297 0.0000 0.0827 1
Se Se16 2 0.2700 0.5000 0.9168 1
Se Se17 2 0.2986 0.5000 0.6205 1
Se Se18 2 0.3300 0.5000 0.3335 1
Se Se19 2 0.3939 0.0000 0.8756 1
Se Se20 2 0.4234 0.0000 0.5913 1
Se Se21 2 0.4819 0.5000 0.1421 1
] | 0.61 | 0.2332 |
MP | Mo3W(SeS3)2 | data_[Mo3W1Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2211]
_cell_length_b [3.2211]
_cell_length_c [36.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(SeS3)2]
_chemical_formula_sum '[Mo3 W1 Se2 S6]'
_cell_volume [326.2368]
_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
[
Mo Mo0 1 0.0000 0.0000 0.2818 1
Mo Mo1 1 0.6667 0.3333 0.0939 1
Mo Mo2 1 0.6667 0.3333 0.4696 1
W W3 1 0.0000 0.0000 0.6575 1
Se Se4 1 0.0000 0.0000 0.0468 1
Se Se5 1 0.0000 0.0000 0.1410 1
S S6 1 0.0000 0.0000 0.4269 1
S S7 1 0.0000 0.0000 0.5124 1
S S8 1 0.6667 0.3333 0.2390 1
S S9 1 0.6667 0.3333 0.3246 1
S S10 1 0.6667 0.3333 0.6146 1
S S11 1 0.6667 0.3333 0.7005 1
] | 0.488 | 0.2018 |
MP | Mg3Cr2(Si2O7)2 | data_[Mg12Cr8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7256]
_cell_length_b [7.5861]
_cell_length_c [9.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Cr2(Si2O7)2]
_chemical_formula_sum '[Mg12 Cr8 Si16 O56]'
_cell_volume [1031.3134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1820 0.0834 0.4150 1
Mg Mg1 4 0.0000 0.3791 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.2111 0.7500 1
Si Si4 8 0.1227 0.3518 0.1024 1
Si Si5 8 0.1803 0.2872 0.7077 1
O O6 8 0.0513 0.4215 0.9155 1
O O7 8 0.0736 0.2159 0.1708 1
O O8 8 0.0820 0.0429 0.9228 1
O O9 8 0.0934 0.1623 0.6797 1
O O10 8 0.1607 0.5110 0.2444 1
O O11 8 0.1995 0.2921 0.5624 1
O O12 8 0.2237 0.2901 0.1223 1
] | 2.464 | 0.5022 |
MP | Na2U(MoO5)2 | data_[Na8U4Mo8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3298]
_cell_length_b [11.6525]
_cell_length_c [12.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2U(MoO5)2]
_chemical_formula_sum '[Na8 U4 Mo8 O40]'
_cell_volume [1038.1682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0820 0.5507 0.4287 1
Na Na1 4 0.0859 0.0578 0.8084 1
U U2 4 0.1789 0.2583 0.2690 1
Mo Mo3 4 0.0803 0.8313 0.5132 1
Mo Mo4 4 0.1658 0.2873 0.5995 1
O O5 4 0.0057 0.7067 0.8252 1
O O6 4 0.0125 0.7593 0.3857 1
O O7 4 0.0979 0.4164 0.9349 1
O O8 4 0.1021 0.4328 0.5933 1
O O9 4 0.1204 0.7280 0.1708 1
O O10 4 0.1336 0.7173 0.6133 1
O O11 4 0.1445 0.4124 0.2873 1
O O12 4 0.1921 0.2342 0.4609 1
O O13 4 0.2183 0.1036 0.2513 1
O O14 4 0.2239 0.0840 0.9851 1
] | 2.262 | 0.4827 |
MP | LiV(PO3)3 | data_[Li2V2P6O18]
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 [P-6c2]
_cell_length_a [6.4972]
_cell_length_b [6.4972]
_cell_length_c [9.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LiV(PO3)3]
_chemical_formula_sum '[Li2 V2 P6 O18]'
_cell_volume [356.1835]
_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 0.0000 1
V V1 2 0.3333 0.6667 0.5000 1
P P2 6 0.4135 0.0594 0.7500 1
O O3 12 0.0603 0.3600 0.6166 1
O O4 6 0.4347 0.1196 0.2500 1
] | 2.588 | 0.5136 |
MP | CsBa2SnS4Cl | data_[Cs4Ba8Sn4S16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1222]
_cell_length_b [8.9743]
_cell_length_c [12.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBa2SnS4Cl]
_chemical_formula_sum '[Cs4 Ba8 Sn4 S16 Cl4]'
_cell_volume [1160.9441]
_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 0.4781 0.5846 0.6717 1
Ba Ba1 4 0.0204 0.5926 0.6777 1
Ba Ba2 4 0.2518 0.1014 0.5228 1
Sn Sn3 4 0.2425 0.6875 0.4001 1
S S4 4 0.0543 0.6584 0.9374 1
S S5 4 0.2169 0.0375 1.0000 1
S S6 4 0.2178 0.6287 0.2164 1
S S7 4 0.4390 0.6747 0.9409 1
Cl Cl8 4 0.2155 0.1716 0.2747 1
] | 2.554 | 0.5105 |
MP | Rb2Cu(BrCl)2 | data_[Rb8Cu4Br8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.5646]
_cell_length_b [7.3141]
_cell_length_c [7.3161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2Cu(BrCl)2]
_chemical_formula_sum '[Rb8 Cu4 Br8 Cl8]'
_cell_volume [886.3793]
_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 0.1332 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.1546 0.0000 0.0000 1
Cl Cl3 8 0.0000 0.2186 0.2186 1
] | 0.137 | 0.0817 |
MP | KAl11O17 | data_[K2Al22O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6529]
_cell_length_b [5.6529]
_cell_length_c [22.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KAl11O17]
_chemical_formula_sum '[K2 Al22 O34]'
_cell_volume [635.4302]
_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 0.3333 0.6667 0.7500 1
Al Al1 12 0.1674 0.8326 0.6060 1
Al Al2 4 0.3333 0.6667 0.0247 1
Al Al3 4 0.3333 0.6667 0.1752 1
Al Al4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0010 0.5005 0.1448 1
O O6 12 0.1571 0.3142 0.0494 1
O O7 4 0.0000 0.0000 0.1404 1
O O8 4 0.3333 0.6667 0.5551 1
O O9 2 0.3333 0.6667 0.2500 1
] | 4.686 | 0.6569 |
MP | Tm3Sb4Au3 | data_[Tm12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.8857]
_cell_length_b [9.8857]
_cell_length_c [9.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Tm3Sb4Au3]
_chemical_formula_sum '[Tm12 Sb16 Au12]'
_cell_volume [966.1034]
_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
[
Tm Tm0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0897 0.4103 0.5897 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.588 | 0.2278 |
MP | LuTa7O19 | data_[Lu2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2481]
_cell_length_b [6.2481]
_cell_length_c [20.0397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LuTa7O19]
_chemical_formula_sum '[Lu2 Ta14 O38]'
_cell_volume [677.5045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.6667 0.3333 0.0000 1
Ta Ta1 12 0.3338 0.0275 0.6552 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0860 0.4189 0.1531 1
O O4 12 0.2933 0.0532 0.5549 1
O O5 6 0.3763 0.0831 0.7500 1
O O6 4 0.0000 0.0000 0.1659 1
O O7 4 0.6667 0.3333 0.1305 1
] | 3.188 | 0.5627 |
MP | Ni2Mo3O8 | data_[Ni4Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8386]
_cell_length_b [5.8386]
_cell_length_c [10.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ni2Mo3O8]
_chemical_formula_sum '[Ni4 Mo6 O16]'
_cell_volume [296.2422]
_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
[
Ni Ni0 2 0.3333 0.6667 0.4413 1
Ni Ni1 2 0.3333 0.6667 0.8757 1
Mo Mo2 6 0.1461 0.8539 0.1393 1
O O3 6 0.0235 0.5118 0.0224 1
O O4 6 0.1689 0.3378 0.7560 1
O O5 2 0.0000 0.0000 0.4960 1
O O6 2 0.3333 0.6667 0.2427 1
] | 0.102 | 0.0654 |
MP | Li3Fe2P4HO14 | data_[Li3Fe2P4H1O14]
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 [P-1]
_cell_length_a [5.0904]
_cell_length_b [5.1277]
_cell_length_c [12.5085]
_cell_angle_alpha [80.0339]
_cell_angle_beta [89.1100]
_cell_angle_gamma [61.4754]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Fe2P4HO14]
_chemical_formula_sum '[Li3 Fe2 P4 H1 O14]'
_cell_volume [281.6817]
_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 0.2825 0.9190 0.9753 1
Li Li1 1 0.5000 0.5000 0.5000 1
Fe Fe2 2 0.4608 0.6878 0.2290 1
P P3 2 0.1026 0.2176 0.3692 1
P P4 2 0.1185 0.4259 0.1398 1
H H5 1 0.5000 0.0000 0.5000 1
O O6 2 0.1418 0.7117 0.0922 1
O O7 2 0.2010 0.5269 0.8695 1
O O8 2 0.2096 0.3898 0.2679 1
O O9 2 0.2114 0.8991 0.3475 1
O O10 2 0.2367 0.5953 0.6333 1
O O11 2 0.2686 0.2259 0.4686 1
O O12 2 0.3533 0.1328 0.1047 1
] | 4.085 | 0.6229 |
MP | BC6XeF11 | data_[B4C24Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6126]
_cell_length_b [19.4333]
_cell_length_c [8.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BC6XeF11]
_chemical_formula_sum '[B4 C24 Xe4 F44]'
_cell_volume [1101.9864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1865 0.0648 0.4377 1
C C1 4 0.0275 0.6656 0.6987 1
C C2 4 0.0625 0.2074 0.7331 1
C C3 4 0.1007 0.1207 0.9432 1
C C4 4 0.2790 0.2058 0.8057 1
C C5 4 0.3167 0.1211 0.0149 1
C C6 4 0.4101 0.1626 0.9501 1
Xe Xe7 4 0.4829 0.5536 0.2684 1
F F8 4 0.0165 0.0794 0.0063 1
F F9 4 0.0317 0.5690 0.1470 1
F F10 4 0.0600 0.7493 0.9050 1
F F11 4 0.2340 0.6688 0.7667 1
F F12 4 0.2454 0.5015 0.9070 1
F F13 4 0.2613 0.1172 0.3786 1
F F14 4 0.2895 0.0697 0.6300 1
F F15 4 0.3509 0.6397 0.1169 1
F F16 4 0.3545 0.5226 0.5454 1
F F17 4 0.3598 0.2446 0.7340 1
F F18 4 0.3831 0.6611 0.4788 1
] | 1.592 | 0.406 |
MP | UTlO3 | data_[U1Tl1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3577]
_cell_length_b [4.3577]
_cell_length_c [4.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [UTlO3]
_chemical_formula_sum '[U1 Tl1 O3]'
_cell_volume [82.7517]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.274 | 0.1358 |
MP | Li2CoSiO4 | data_[Li4Co2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.3744]
_cell_length_b [4.3744]
_cell_length_c [8.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li4 Co2 Si2 O8]'
_cell_volume [168.3025]
_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 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
Si Si2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2163 0.2163 0.3890 1
] | 2.373 | 0.4936 |
MP | Na26In4O19 | data_[Na104In16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.5077]
_cell_length_b [20.3291]
_cell_length_c [12.4817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na26In4O19]
_chemical_formula_sum '[Na104 In16 O76]'
_cell_volume [3007.4831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0612 0.3795 0.3513 1
Na Na1 4 0.0677 0.3126 0.1250 1
Na Na2 4 0.0757 0.1631 0.0615 1
Na Na3 4 0.0982 0.0422 0.1836 1
Na Na4 4 0.1325 0.2780 0.5418 1
Na Na5 4 0.1446 0.4097 0.9081 1
Na Na6 4 0.1608 0.4775 0.5540 1
Na Na7 4 0.1676 0.2067 0.3176 1
Na Na8 4 0.1800 0.0664 0.8653 1
Na Na9 4 0.2366 0.1791 0.7440 1
Na Na10 4 0.2430 0.3742 0.7428 1
Na Na11 4 0.2487 0.4327 0.2713 1
Na Na12 4 0.2685 0.0820 0.4438 1
Na Na13 4 0.2764 0.3265 0.1307 1
Na Na14 4 0.2852 0.1553 0.0895 1
Na Na15 4 0.2868 0.0281 0.1677 1
Na Na16 4 0.3590 0.4634 0.9816 1
Na Na17 4 0.3681 0.2830 0.9609 1
Na Na18 4 0.3688 0.2216 0.3260 1
Na Na19 4 0.3713 0.1856 0.6422 1
Na Na20 4 0.3846 0.0720 0.8700 1
Na Na21 4 0.3971 0.4501 0.6986 1
Na Na22 4 0.4492 0.0934 0.4137 1
Na Na23 4 0.4649 0.2941 0.8153 1
Na Na24 4 0.4729 0.4279 0.3363 1
Na Na25 4 0.4814 0.1603 0.0890 1
In In26 4 0.0672 0.2471 0.8176 1
In In27 4 0.0914 0.0903 0.4985 1
In In28 4 0.3422 0.3415 0.4997 1
In In29 4 0.4974 0.0000 0.6794 1
O O30 4 0.0702 0.3175 0.9453 1
O O31 4 0.0905 0.0254 0.3660 1
O O32 4 0.1065 0.1545 0.9022 1
O O33 4 0.1583 0.4668 0.7453 1
O O34 4 0.1658 0.2803 0.7539 1
O O35 4 0.1774 0.1763 0.5020 1
O O36 4 0.1932 0.0572 0.6924 1
O O37 4 0.2369 0.3722 0.5548 1
O O38 4 0.2495 0.3072 0.3059 1
O O39 4 0.2511 0.1238 0.2541 1
O O40 4 0.3008 0.4434 0.1237 1
O O41 4 0.3673 0.0644 0.0482 1
O O42 4 0.3977 0.2443 0.1521 1
O O43 4 0.4246 0.3809 0.9083 1
O O44 4 0.4259 0.4267 0.4971 1
O O45 4 0.4389 0.1878 0.8766 1
O O46 4 0.4644 0.0981 0.6152 1
O O47 4 0.4726 0.2770 0.6338 1
O O48 4 0.4970 0.0004 0.8497 1
] | 1.222 | 0.3526 |
MP | Ag3SI | data_[Ag6S2I2]
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 [P2_1]
_cell_length_a [4.9126]
_cell_length_b [7.1691]
_cell_length_c [7.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag6 S2 I2]'
_cell_volume [247.3238]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0060 0.5770 0.1764 1
Ag Ag1 2 0.3813 0.7367 0.5092 1
Ag Ag2 2 0.4830 0.1910 0.0663 1
S S3 2 0.4913 0.0006 0.7544 1
I I4 2 0.0089 0.9947 0.2696 1
] | 0.322 | 0.1521 |
MP | Ca2NF | data_[Ca8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.9189]
_cell_length_b [4.9189]
_cell_length_c [10.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ca2NF]
_chemical_formula_sum '[Ca8 N4 F4]'
_cell_volume [251.7007]
_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 8 0.0000 0.0000 0.2721 1
N N1 4 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.0000 0.0000 1
] | 1.684 | 0.4179 |
MP | C4NCl3 | data_[C32N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [13.4146]
_cell_length_b [4.1168]
_cell_length_c [21.9293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C4NCl3]
_chemical_formula_sum '[C32 N8 Cl24]'
_cell_volume [1188.6106]
_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
[
C C0 4 0.1415 0.6571 0.6060 1
C C1 4 0.1715 0.5715 0.6685 1
C C2 4 0.2052 0.5722 0.5632 1
C C3 4 0.2358 0.5646 0.4635 1
C C4 4 0.2657 0.0926 0.1902 1
C C5 4 0.2985 0.0981 0.0846 1
C C6 4 0.3291 0.1759 0.1489 1
C C7 4 0.3293 0.1100 0.9850 1
N N8 4 0.1774 0.6511 0.5021 1
N N9 4 0.3580 0.1851 0.0437 1
Cl Cl10 4 0.0305 0.6399 0.0798 1
Cl Cl11 4 0.0940 0.6652 0.7199 1
Cl Cl12 4 0.1980 0.6627 0.3861 1
Cl Cl13 4 0.3012 0.1860 0.2675 1
Cl Cl14 4 0.4061 0.2280 0.9344 1
Cl Cl15 4 0.4434 0.1361 0.6743 1
] | 2.162 | 0.4725 |
MP | Rb2TmCl5 | data_[Rb8Tm4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5093]
_cell_length_b [7.3826]
_cell_length_c [14.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2TmCl5]
_chemical_formula_sum '[Rb8 Tm4 Cl20]'
_cell_volume [1047.7789]
_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 0.0236 0.7500 0.2124 1
Rb Rb1 4 0.1639 0.2500 0.4169 1
Tm Tm2 4 0.1785 0.2500 0.0653 1
Cl Cl3 8 0.1655 0.0060 0.6186 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0196 0.2500 0.2037 1
Cl Cl6 4 0.2125 0.7500 0.4040 1
] | 4.977 | 0.672 |
MP | NaY(SeO3)2 | data_[Na4Y4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9651]
_cell_length_b [8.7077]
_cell_length_c [5.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaY(SeO3)2]
_chemical_formula_sum '[Na4 Y4 Se8 O24]'
_cell_volume [618.2091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1178 0.4900 0.2924 1
Y Y1 4 0.0864 0.8249 0.7429 1
Se Se2 4 0.0800 0.2335 0.7950 1
Se Se3 4 0.2026 0.0302 0.2483 1
O O4 4 0.0133 0.3484 0.9963 1
O O5 4 0.0162 0.0628 0.8807 1
O O6 4 0.0257 0.2802 0.5188 1
O O7 4 0.1740 0.5973 0.6979 1
O O8 4 0.2019 0.8723 0.0575 1
O O9 4 0.2152 0.9510 0.5383 1
] | 4.226 | 0.6313 |
MP | MgAl2O4 | data_[Mg24Al48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7604]
_cell_length_b [5.7604]
_cell_length_c [56.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg24 Al48 O96]'
_cell_volume [1631.1782]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.1554 1
Mg Mg1 3 0.0000 0.0000 0.4053 1
Mg Mg2 3 0.0000 0.0000 0.4996 1
Mg Mg3 3 0.0000 0.0000 0.5945 1
Mg Mg4 3 0.0000 0.0000 0.6554 1
Mg Mg5 3 0.0000 0.0000 0.7497 1
Mg Mg6 3 0.0000 0.0000 0.9060 1
Mg Mg7 3 0.0000 0.0000 0.9994 1
Al Al8 9 0.0052 0.5026 0.8754 1
Al Al9 9 0.0056 0.5028 0.6249 1
Al Al10 9 0.0091 0.5046 0.3752 1
Al Al11 9 0.0100 0.5050 0.1252 1
Al Al12 3 0.0000 0.0000 0.0951 1
Al Al13 3 0.0000 0.0000 0.2505 1
Al Al14 3 0.0000 0.0000 0.3453 1
Al Al15 3 0.0000 0.0000 0.8442 1
O O16 9 0.0061 0.5031 0.1894 1
O O17 9 0.0127 0.5064 0.4395 1
O O18 9 0.0140 0.5070 0.6895 1
O O19 9 0.0409 0.5205 0.9388 1
O O20 9 0.1794 0.3588 0.6426 1
O O21 9 0.1803 0.3607 0.1433 1
O O22 9 0.1805 0.3609 0.3931 1
O O23 9 0.1858 0.3717 0.8949 1
O O24 3 0.0000 0.0000 0.0617 1
O O25 3 0.0000 0.0000 0.1907 1
O O26 3 0.0000 0.0000 0.3125 1
O O27 3 0.0000 0.0000 0.4400 1
O O28 3 0.0000 0.0000 0.5583 1
O O29 3 0.0000 0.0000 0.6900 1
O O30 3 0.0000 0.0000 0.8112 1
O O31 3 0.0000 0.0000 0.9400 1
] | 4.03 | 0.6196 |
MP | Ca2UO5 | data_[Ca8U4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9766]
_cell_length_b [5.5059]
_cell_length_c [11.4909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2UO5]
_chemical_formula_sum '[Ca8 U4 O20]'
_cell_volume [479.4431]
_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 0.1522 0.5554 0.8187 1
Ca Ca1 4 0.3497 0.0064 0.6386 1
U U2 2 0.0000 0.0000 0.0000 1
U U3 2 0.5000 0.0000 0.0000 1
O O4 4 0.0166 0.7493 0.1337 1
O O5 4 0.1219 0.2221 0.1417 1
O O6 4 0.2502 0.6816 0.4968 1
O O7 4 0.3841 0.1922 0.4279 1
O O8 4 0.4497 0.6683 0.3278 1
] | 2.134 | 0.4696 |
MP | La7(BrO6)3 | data_[La14Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [15.9572]
_cell_length_b [15.9572]
_cell_length_c [4.4620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La7(BrO6)3]
_chemical_formula_sum '[La14 Br6 O36]'
_cell_volume [983.9529]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0824 0.8473 0.2500 1
La La1 6 0.1238 0.6591 0.7500 1
La La2 2 0.3333 0.6667 0.2500 1
Br Br3 6 0.0601 0.4387 0.7500 1
O O4 6 0.0236 0.8793 0.7500 1
O O5 6 0.0476 0.7576 0.7500 1
O O6 6 0.0969 0.2723 0.7500 1
O O7 6 0.1669 0.6413 0.2500 1
O O8 6 0.1762 0.7386 0.2500 1
O O9 6 0.2694 0.5735 0.7500 1
] | 0.213 | 0.1133 |
MP | CrN2 | data_[Cr32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [13.8732]
_cell_length_b [13.8732]
_cell_length_c [14.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr32 N64]'
_cell_volume [2770.1917]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1190 0.3773 0.1160 1
Cr Cr1 8 0.3095 0.3095 0.2500 1
Cr Cr2 8 0.3761 0.5000 0.3828 1
N N3 16 0.2010 0.3259 0.1920 1
N N4 16 0.3259 0.4008 0.3292 1
N N5 8 0.0000 0.3486 0.1411 1
N N6 8 0.1306 0.5000 0.1282 1
N N7 8 0.1410 0.3516 0.0000 1
N N8 4 0.3515 0.5000 0.5000 1
N N9 4 0.5000 0.5000 0.1320 1
] | 0.072 | 0.05 |
MP | K4MnMo4O15 | data_[K8Mn2Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5686]
_cell_length_b [10.5686]
_cell_length_c [8.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K4MnMo4O15]
_chemical_formula_sum '[K8 Mn2 Mo8 O30]'
_cell_volume [808.3667]
_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 0.0883 0.3931 0.8597 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.3333 0.6667 0.5334 1
Mo Mo4 6 0.0171 0.3420 0.3602 1
Mo Mo5 2 0.3333 0.6667 0.1422 1
O O6 6 0.0073 0.2184 0.2087 1
O O7 6 0.0168 0.2752 0.5536 1
O O8 6 0.1427 0.6367 0.6604 1
O O9 6 0.1775 0.6574 0.0496 1
O O10 6 0.1865 0.5208 0.3377 1
] | 3.096 | 0.5557 |
MP | Ti | data_[Ti100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.9737]
_cell_length_b [12.0792]
_cell_length_c [12.4114]
_cell_angle_alpha [80.9052]
_cell_angle_beta [83.9384]
_cell_angle_gamma [82.6496]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti100]'
_cell_volume [1751.2771]
_cell_formula_units_Z [100]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0220 0.5549 0.2550 1
Ti Ti1 1 0.0236 0.8873 0.8578 1
Ti Ti2 1 0.0331 0.3210 0.2330 1
Ti Ti3 1 0.0382 0.1641 0.0783 1
Ti Ti4 1 0.0396 0.6188 0.6342 1
Ti Ti5 1 0.0434 0.0489 0.6492 1
Ti Ti6 1 0.0532 0.4477 0.8149 1
Ti Ti7 1 0.0600 0.4475 0.4913 1
Ti Ti8 1 0.0654 0.6680 0.8458 1
Ti Ti9 1 0.0914 0.8653 0.4700 1
Ti Ti10 1 0.0973 0.2212 0.4474 1
Ti Ti11 1 0.0993 0.2704 0.6637 1
Ti Ti12 1 0.1066 0.4725 0.0348 1
Ti Ti13 1 0.1216 0.7828 0.2671 1
Ti Ti14 1 0.1299 0.7059 0.0662 1
Ti Ti15 1 0.1371 0.0603 0.2769 1
Ti Ti16 1 0.1655 0.0541 0.8455 1
Ti Ti17 1 0.1705 0.2571 0.8781 1
Ti Ti18 1 0.1807 0.6176 0.4422 1
Ti Ti19 1 0.1855 0.8720 0.6835 1
Ti Ti20 1 0.2065 0.9770 0.0721 1
Ti Ti21 1 0.2083 0.4176 0.3010 1
Ti Ti22 1 0.2265 0.2541 0.1128 1
Ti Ti23 1 0.2371 0.4353 0.6676 1
Ti Ti24 1 0.2531 0.0184 0.4634 1
Ti Ti25 1 0.2570 0.8374 0.8921 1
Ti Ti26 1 0.2654 0.6511 0.6831 1
Ti Ti27 1 0.2827 0.3221 0.4903 1
Ti Ti28 1 0.2848 0.6145 0.9164 1
Ti Ti29 1 0.2933 0.1172 0.6347 1
Ti Ti30 1 0.3014 0.2010 0.3148 1
Ti Ti31 1 0.3043 0.3971 0.9030 1
Ti Ti32 1 0.3051 0.4970 0.1111 1
Ti Ti33 1 0.3182 0.8548 0.2620 1
Ti Ti34 1 0.3307 0.6147 0.2810 1
Ti Ti35 1 0.3380 0.7602 0.4812 1
Ti Ti36 1 0.3647 0.1401 0.9516 1
Ti Ti37 1 0.3732 0.0586 0.1706 1
Ti Ti38 1 0.3877 0.7146 0.0890 1
Ti Ti39 1 0.3931 0.2520 0.7462 1
Ti Ti40 1 0.3934 0.5229 0.4960 1
Ti Ti41 1 0.4011 0.9053 0.6062 1
Ti Ti42 1 0.4227 0.9135 0.9898 1
Ti Ti43 1 0.4277 0.9845 0.7929 1
Ti Ti44 1 0.4403 0.2823 0.1243 1
Ti Ti45 1 0.4430 0.3789 0.3212 1
Ti Ti46 1 0.4436 0.7302 0.7729 1
Ti Ti47 1 0.4492 0.4822 0.7312 1
Ti Ti48 1 0.4726 0.9347 0.3618 1
Ti Ti49 1 0.4778 0.1407 0.4312 1
Ti Ti50 1 0.4978 0.5144 0.9762 1
Ti Ti51 1 0.5045 0.3119 0.5455 1
Ti Ti52 1 0.5279 0.7020 0.3371 1
Ti Ti53 1 0.5338 0.3213 0.9015 1
Ti Ti54 1 0.5462 0.6376 0.5740 1
Ti Ti55 1 0.5517 0.8736 0.1460 1
Ti Ti56 1 0.5565 0.5390 0.1805 1
Ti Ti57 1 0.5581 0.0532 0.6168 1
Ti Ti58 1 0.5863 0.1247 0.2280 1
Ti Ti59 1 0.5919 0.1088 0.0132 1
Ti Ti60 1 0.5928 0.7281 0.9481 1
Ti Ti61 1 0.6109 0.8496 0.5114 1
Ti Ti62 1 0.6189 0.4739 0.4045 1
Ti Ti63 1 0.6356 0.5792 0.7768 1
Ti Ti64 1 0.6416 0.9489 0.8780 1
Ti Ti65 1 0.6456 0.3382 0.1001 1
Ti Ti66 1 0.6462 0.8169 0.7100 1
Ti Ti67 1 0.6506 0.1794 0.7620 1
Ti Ti68 1 0.6574 0.2835 0.3286 1
Ti Ti69 1 0.6629 0.4067 0.6379 1
Ti Ti70 1 0.7087 0.0449 0.3972 1
Ti Ti71 1 0.7115 0.8276 0.3171 1
Ti Ti72 1 0.7117 0.6858 0.1562 1
Ti Ti73 1 0.7222 0.2098 0.5336 1
Ti Ti74 1 0.7225 0.5208 0.9924 1
Ti Ti75 1 0.7545 0.9913 0.1508 1
Ti Ti76 1 0.7605 0.3540 0.8450 1
Ti Ti77 1 0.7802 0.6634 0.5870 1
Ti Ti78 1 0.7843 0.0013 0.6616 1
Ti Ti79 1 0.7854 0.5998 0.3663 1
Ti Ti80 1 0.8042 0.1845 0.0257 1
Ti Ti81 1 0.8124 0.7750 0.8481 1
Ti Ti82 1 0.8130 0.4461 0.2036 1
Ti Ti83 1 0.8193 0.8503 0.0195 1
Ti Ti84 1 0.8383 0.0414 0.8694 1
Ti Ti85 1 0.8444 0.8696 0.4824 1
Ti Ti86 1 0.8583 0.1961 0.2504 1
Ti Ti87 1 0.8592 0.5726 0.8005 1
Ti Ti88 1 0.8727 0.3637 0.4148 1
Ti Ti89 1 0.8821 0.2252 0.6404 1
Ti Ti90 1 0.8876 0.4463 0.6433 1
Ti Ti91 1 0.9131 0.7581 0.2089 1
Ti Ti92 1 0.9133 0.6150 0.0324 1
Ti Ti93 1 0.9182 0.3689 0.0055 1
Ti Ti94 1 0.9297 0.0816 0.4534 1
Ti Ti95 1 0.9424 0.9628 0.2823 1
Ti Ti96 1 0.9596 0.8309 0.6715 1
Ti Ti97 1 0.9643 0.6769 0.4284 1
Ti Ti98 1 0.9652 0.2132 0.8457 1
Ti Ti99 1 0.9883 0.9632 0.0532 1
] | 0.0 | 0.0 |
MP | Ba18In8(S7F6)3 | data_[Ba72In32S84F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [22.4610]
_cell_length_b [22.4610]
_cell_length_c [12.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Ba18In8(S7F6)3]
_chemical_formula_sum '[Ba72 In32 S84 F72]'
_cell_volume [6502.4170]
_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 16 0.0002 0.0995 0.8741 1
Ba Ba1 16 0.0003 0.2904 0.3702 1
Ba Ba2 16 0.0938 0.1943 0.6177 1
Ba Ba3 16 0.1027 0.1961 0.1260 1
Ba Ba4 4 0.0000 0.5000 0.4513 1
Ba Ba5 4 0.2500 0.2500 0.7500 1
In In6 8 0.0876 0.4124 0.1766 1
In In7 8 0.0906 0.4094 0.6704 1
In In8 8 0.1685 0.3315 0.9385 1
In In9 8 0.1750 0.3250 0.4158 1
S S10 16 0.0007 0.3492 0.6141 1
S S11 16 0.1297 0.2300 0.3748 1
S S12 16 0.1340 0.2324 0.8766 1
S S13 8 0.0945 0.4055 0.8670 1
S S14 8 0.0958 0.4042 0.3708 1
S S15 8 0.1669 0.3331 0.1289 1
S S16 8 0.1691 0.3309 0.6141 1
S S17 4 0.0000 0.5000 0.2007 1
F F18 16 0.0005 0.1979 0.2412 1
F F19 16 0.0036 0.1985 0.0036 1
F F20 16 0.0962 0.0974 0.5000 1
F F21 8 0.0978 0.0978 0.2500 1
F F22 8 0.0984 0.0984 0.7500 1
F F23 4 0.0000 0.0000 0.0000 1
F F24 4 0.0000 0.0000 0.2500 1
] | 2.307 | 0.4872 |
MP | Li2V2(SO4)3 | data_[Li8V8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3884]
_cell_length_b [8.8091]
_cell_length_c [8.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V2(SO4)3]
_chemical_formula_sum '[Li8 V8 S12 O48]'
_cell_volume [936.8029]
_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 0.2276 0.0974 0.5477 1
V V1 8 0.1218 0.2498 0.0155 1
S S2 8 0.1473 0.3954 0.6796 1
S S3 4 0.0000 0.0626 0.2500 1
O O4 8 0.0280 0.3738 0.6194 1
O O5 8 0.0563 0.1580 0.1755 1
O O6 8 0.0876 0.0343 0.8825 1
O O7 8 0.1782 0.4406 0.1920 1
O O8 8 0.1910 0.3139 0.5759 1
O O9 8 0.2060 0.3389 0.8620 1
] | 3.39 | 0.5775 |
MP | ThSO | data_[Th2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9800]
_cell_length_b [3.9800]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThSO]
_chemical_formula_sum '[Th2 S2 O2]'
_cell_volume [107.5128]
_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
[
Th Th0 2 0.0000 0.5000 0.2001 1
S S1 2 0.0000 0.5000 0.6380 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.114 | 0.3349 |
MP | Y3Ge6N11 | data_[Y6Ge12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.3696]
_cell_length_b [10.3696]
_cell_length_c [5.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Y3Ge6N11]
_chemical_formula_sum '[Y6 Ge12 N22]'
_cell_volume [555.4156]
_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 4 0.1833 0.3167 0.9681 1
Y Y1 2 0.0000 0.0000 0.9653 1
Ge Ge2 8 0.0812 0.7941 0.5282 1
Ge Ge3 4 0.1212 0.6212 0.0465 1
N N4 8 0.0778 0.1834 0.6752 1
N N5 8 0.0871 0.7885 0.1689 1
N N6 4 0.1531 0.6531 0.6957 1
N N7 2 0.0000 0.5000 0.0937 1
] | 2.673 | 0.5211 |
MP | Cs3SbS4 | data_[Cs12Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1504]
_cell_length_b [11.9477]
_cell_length_c [10.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3SbS4]
_chemical_formula_sum '[Cs12 Sb4 S16]'
_cell_volume [1241.9831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0458 0.0424 0.2946 1
Cs Cs1 4 0.1516 0.7500 0.0867 1
Sb Sb2 4 0.2251 0.7500 0.5193 1
S S3 8 0.1631 0.0852 0.9550 1
S S4 4 0.0113 0.7500 0.4244 1
S S5 4 0.2038 0.7500 0.7496 1
] | 2.13 | 0.4692 |
MP | Tl3Cu4As8Pb3S20 | data_[Tl3Cu4As8Pb3S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
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 [P1]
_cell_length_a [7.7774]
_cell_length_b [9.4351]
_cell_length_c [14.3893]
_cell_angle_alpha [75.2123]
_cell_angle_beta [77.5741]
_cell_angle_gamma [70.4950]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3Cu4As8Pb3S20]
_chemical_formula_sum '[Tl3 Cu4 As8 Pb3 S20]'
_cell_volume [952.4924]
_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
[
Tl Tl0 1 0.1182 0.2904 0.5888 1
Tl Tl1 1 0.3923 0.2260 0.9132 1
Tl Tl2 1 0.5034 0.1923 0.2218 1
Cu Cu3 1 0.0323 0.9647 0.0996 1
Cu Cu4 1 0.4797 0.5258 0.3972 1
Cu Cu5 1 0.5222 0.4596 0.6014 1
Cu Cu6 1 0.9562 0.0432 0.9045 1
As As7 1 0.1120 0.6604 0.9654 1
As As8 1 0.2379 0.8895 0.3045 1
As As9 1 0.2668 0.6066 0.1877 1
As As10 1 0.3956 0.8437 0.5162 1
As As11 1 0.6122 0.1410 0.4884 1
As As12 1 0.7255 0.3902 0.8118 1
As As13 1 0.7675 0.1059 0.7014 1
As As14 1 0.8902 0.3590 0.0262 1
Pb Pb15 1 0.4882 0.7974 0.7673 1
Pb Pb16 1 0.5941 0.7443 0.1011 1
Pb Pb17 1 0.8967 0.7515 0.3953 1
S S18 1 0.0274 0.2573 0.8098 1
S S19 1 0.2158 0.8643 0.9638 1
S S20 1 0.2255 0.9373 0.6446 1
S S21 1 0.2323 0.0416 0.4054 1
S S22 1 0.2344 0.0429 0.1589 1
S S23 1 0.2685 0.4587 0.0868 1
S S24 1 0.2731 0.5820 0.8331 1
S S25 1 0.2841 0.6405 0.5260 1
S S26 1 0.2898 0.4437 0.3328 1
S S27 1 0.4625 0.2410 0.6969 1
S S28 1 0.5453 0.7459 0.2994 1
S S29 1 0.7050 0.5578 0.6644 1
S S30 1 0.7089 0.5452 0.9185 1
S S31 1 0.7146 0.3507 0.4724 1
S S32 1 0.7414 0.4410 0.1625 1
S S33 1 0.7652 0.9500 0.8478 1
S S34 1 0.7835 0.0648 0.3497 1
S S35 1 0.7844 0.1468 0.0421 1
S S36 1 0.7854 0.9473 0.5954 1
S S37 1 0.9617 0.7503 0.1983 1
] | 0.062 | 0.0446 |
MP | KV5Co(H8O11)2 | data_[K2V10Co2H32O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8852]
_cell_length_b [10.8088]
_cell_length_c [11.2075]
_cell_angle_alpha [65.9926]
_cell_angle_beta [75.4021]
_cell_angle_gamma [71.0519]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KV5Co(H8O11)2]
_chemical_formula_sum '[K2 V10 Co2 H32 O44]'
_cell_volume [920.9547]
_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 0.3202 0.9159 0.7799 1
V V1 2 0.3033 0.2661 0.7545 1
V V2 2 0.3267 0.4963 0.4776 1
V V3 2 0.3507 0.5558 0.7258 1
V V4 2 0.3660 0.7251 0.1972 1
V V5 2 0.3842 0.7836 0.4486 1
Co Co6 2 0.2253 0.2718 0.2070 1
H H7 2 0.0157 0.5132 0.7512 1
H H8 2 0.0275 0.2918 0.0428 1
H H9 2 0.0388 0.1593 0.4243 1
H H10 2 0.0478 0.1077 0.1623 1
H H11 2 0.0525 0.0634 0.3444 1
H H12 2 0.0533 0.8316 0.3647 1
H H13 2 0.0674 0.9845 0.1176 1
H H14 2 0.0843 0.2434 0.5814 1
H H15 2 0.1257 0.4027 0.9633 1
H H16 2 0.1361 0.5044 0.2883 1
H H17 2 0.3251 0.1007 0.4415 1
H H18 2 0.3518 0.0110 0.1832 1
H H19 2 0.3918 0.1290 0.0412 1
H H20 2 0.3929 0.2375 0.3987 1
H H21 2 0.4231 0.4462 0.1229 1
H H22 2 0.4356 0.3993 0.0009 1
O O23 2 0.0092 0.9309 0.8718 1
O O24 2 0.0568 0.1562 0.3340 1
O O25 2 0.0574 0.1594 0.5886 1
O O26 2 0.0786 0.3531 0.0543 1
O O27 2 0.0954 0.4403 0.2694 1
O O28 2 0.1711 0.1772 0.8378 1
O O29 2 0.2071 0.3870 0.5856 1
O O30 2 0.2181 0.4348 0.7957 1
O O31 2 0.2369 0.5940 0.3339 1
O O32 2 0.2569 0.8083 0.0781 1
O O33 2 0.2608 0.6377 0.5536 1
O O34 2 0.2629 0.6759 0.7900 1
O O35 2 0.2787 0.8371 0.3041 1
O O36 2 0.2925 0.9057 0.5121 1
O O37 2 0.3583 0.1087 0.1376 1
O O38 2 0.3645 0.1756 0.3664 1
O O39 2 0.4042 0.3745 0.0983 1
O O40 2 0.4387 0.1581 0.6546 1
O O41 2 0.4556 0.1997 0.8695 1
O O42 2 0.4782 0.3529 0.4103 1
O O43 2 0.4853 0.4045 0.6188 1
O O44 2 0.4941 0.5588 0.1623 1
] | 2.052 | 0.4608 |
MP | SrV4(Bi3O10)2 | data_[Sr1V4Bi6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2424]
_cell_length_b [8.1028]
_cell_length_c [9.4431]
_cell_angle_alpha [106.4198]
_cell_angle_beta [93.8783]
_cell_angle_gamma [112.5442]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrV4(Bi3O10)2]
_chemical_formula_sum '[Sr1 V4 Bi6 O20]'
_cell_volume [481.1463]
_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
[
Sr Sr0 1 0.0000 0.5000 0.0000 1
V V1 2 0.0523 0.7758 0.7574 1
V V2 2 0.3451 0.8945 0.2596 1
Bi Bi3 2 0.2005 0.2121 0.6735 1
Bi Bi4 2 0.3445 0.6260 0.5188 1
Bi Bi5 2 0.4284 0.2984 0.0787 1
O O6 2 0.0568 0.2949 0.4310 1
O O7 2 0.1037 0.7454 0.2734 1
O O8 2 0.1301 0.3327 0.1459 1
O O9 2 0.1651 0.0253 0.8341 1
O O10 2 0.2347 0.6835 0.7558 1
O O11 2 0.3312 0.4119 0.8990 1
O O12 2 0.3542 0.8025 0.0725 1
O O13 2 0.3768 0.1317 0.3112 1
O O14 2 0.4499 0.4688 0.6337 1
O O15 2 0.4703 0.1290 0.6294 1
] | 2.892 | 0.5396 |
MP | Mg2FeO4 | data_[Mg8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1629]
_cell_length_b [5.9187]
_cell_length_c [11.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2FeO4]
_chemical_formula_sum '[Mg8 Fe4 O16]'
_cell_volume [297.8942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0043 0.1148 0.2459 1
Mg Mg1 4 0.2920 0.6296 0.5389 1
Fe Fe2 4 0.2711 0.1307 0.5285 1
O O3 4 0.1811 0.1384 0.1153 1
O O4 4 0.1840 0.6020 0.1199 1
O O5 4 0.2651 0.1411 0.8924 1
O O6 4 0.2935 0.6208 0.8924 1
] | 0.014 | 0.0138 |
MP | Cd3Fe2(GeO4)3 | data_[Cd24Fe16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5025]
_cell_length_b [12.5025]
_cell_length_c [12.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd3Fe2(GeO4)3]
_chemical_formula_sum '[Cd24 Fe16 Ge24 O96]'
_cell_volume [1954.2849]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0322 0.0480 0.6524 1
] | 1.903 | 0.4442 |
MP | Ni2P4C11S2(OF8)3 | data_[Ni8P16C44S8O12F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.5916]
_cell_length_b [14.4150]
_cell_length_c [19.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ni2P4C11S2(OF8)3]
_chemical_formula_sum '[Ni8 P16 C44 S8 O12 F96]'
_cell_volume [2902.1502]
_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
[
Ni Ni0 8 0.0085 0.2023 0.1820 1
P P1 8 0.1393 0.0978 0.3366 1
P P2 8 0.2006 0.1481 0.1802 1
C C3 8 0.0023 0.2770 0.3930 1
C C4 8 0.1070 0.0269 0.8672 1
C C5 8 0.1767 0.2535 0.6761 1
C C6 8 0.2350 0.4223 0.6020 1
C C7 8 0.2499 0.1301 0.4132 1
C C8 4 0.0000 0.3008 0.2500 1
S S9 8 0.2197 0.4341 0.7610 1
O O10 8 0.0046 0.3255 0.4414 1
O O11 4 0.0000 0.3825 0.2500 1
F F12 8 0.0228 0.0669 0.8226 1
F F13 8 0.0546 0.2818 0.6758 1
F F14 8 0.0563 0.0262 0.9328 1
F F15 8 0.1102 0.4428 0.6060 1
F F16 8 0.1562 0.4319 0.9256 1
F F17 8 0.1818 0.1399 0.4735 1
F F18 8 0.1934 0.1977 0.7332 1
F F19 8 0.1959 0.2867 0.8983 1
F F20 8 0.1965 0.2017 0.6173 1
F F21 8 0.2011 0.0036 0.5972 1
F F22 8 0.2118 0.0813 0.8686 1
F F23 8 0.2457 0.1268 0.0417 1
] | 2.572 | 0.5121 |
MP | Ba3(AlP2)2 | data_[Ba12Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3727]
_cell_length_b [11.6672]
_cell_length_c [11.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3(AlP2)2]
_chemical_formula_sum '[Ba12 Al8 P16]'
_cell_volume [1006.5568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0791 0.0792 0.1402 1
Ba Ba1 4 0.0970 0.2500 0.7663 1
Al Al2 8 0.0585 0.1250 0.4643 1
P P3 8 0.1536 0.5565 0.3877 1
P P4 4 0.0890 0.7500 0.6681 1
P P5 4 0.1939 0.7500 0.0276 1
] | 1.282 | 0.362 |
MP | Na3SO4F | data_[Na36S12O48F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6420]
_cell_length_b [7.0385]
_cell_length_c [18.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SO4F]
_chemical_formula_sum '[Na36 S12 O48 F12]'
_cell_volume [1432.9839]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0324 0.5265 0.2795 1
Na Na1 4 0.1909 0.5182 0.4655 1
Na Na2 4 0.2653 0.0006 0.7547 1
Na Na3 4 0.2920 0.0230 0.0297 1
Na Na4 4 0.4488 0.0226 0.2258 1
Na Na5 2 0.0000 0.0000 0.0000 1
Na Na6 2 0.0912 0.2500 0.6067 1
Na Na7 2 0.1265 0.2500 0.8827 1
Na Na8 2 0.1847 0.2500 0.1473 1
Na Na9 2 0.3029 0.7500 0.3504 1
Na Na10 2 0.3957 0.7500 0.6158 1
Na Na11 2 0.4371 0.7500 0.8928 1
Na Na12 2 0.5000 0.0000 0.5000 1
S S13 2 0.0807 0.7500 0.5967 1
S S14 2 0.1194 0.7500 0.8698 1
S S15 2 0.1933 0.7500 0.1616 1
S S16 2 0.2990 0.2500 0.3464 1
S S17 2 0.3867 0.2500 0.6253 1
S S18 2 0.4559 0.2500 0.9146 1
O O19 4 0.0926 0.5765 0.6455 1
O O20 4 0.1284 0.5770 0.9183 1
O O21 4 0.1801 0.5773 0.1127 1
O O22 4 0.2256 0.0765 0.3472 1
O O23 4 0.4459 0.0768 0.8662 1
O O24 4 0.4612 0.0771 0.6247 1
O O25 2 0.0009 0.7500 0.8084 1
O O26 2 0.0391 0.2500 0.4628 1
O O27 2 0.0987 0.7500 0.2013 1
O O28 2 0.1784 0.7500 0.5593 1
O O29 2 0.2191 0.7500 0.8340 1
O O30 2 0.2778 0.2500 0.5569 1
O O31 2 0.3156 0.7500 0.2196 1
O O32 2 0.3374 0.2500 0.2755 1
O O33 2 0.3489 0.2500 0.6964 1
O O34 2 0.3579 0.2500 0.9517 1
O O35 2 0.4059 0.2500 0.4153 1
O O36 2 0.4240 0.7500 0.0250 1
F F37 2 0.0958 0.7500 0.3778 1
F F38 2 0.1241 0.2500 0.0095 1
F F39 2 0.1348 0.2500 0.7610 1
F F40 2 0.3571 0.7500 0.4802 1
F F41 2 0.3732 0.2500 0.1243 1
F F42 2 0.3944 0.7500 0.7437 1
] | 5.346 | 0.6899 |
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