Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Ca2AlPbF9 | data_[Ca4Al2Pb2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4431]
_cell_length_b [5.4463]
_cell_length_c [12.3717]
_cell_angle_alpha [91.4620]
_cell_angle_beta [101.0518]
_cell_angle_gamma [91.7151]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2AlPbF9]
_chemical_formula_sum '[Ca4 Al2 Pb2 F18]'
_cell_volume [359.6128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0416 0.7578 0.6139 1
Ca Ca1 2 0.4487 0.7344 0.3866 1
Al Al2 2 0.2036 0.2069 0.8186 1
Pb Pb3 2 0.2723 0.2822 0.1055 1
F F4 2 0.0418 0.4060 0.9008 1
F F5 2 0.0843 0.8901 0.2791 1
F F6 2 0.1513 0.9513 0.9042 1
F F7 2 0.2504 0.5118 0.5057 1
F F8 2 0.2519 0.0079 0.5012 1
F F9 2 0.2566 0.3864 0.2916 1
F F10 2 0.2581 0.4507 0.7251 1
F F11 2 0.3706 0.0004 0.7350 1
F F12 2 0.4996 0.7038 0.0923 1
] | 5.778 | 0.0 | 0.7095 | 0.0 |
MP | FePH5CO8 | data_[Fe4P4H20C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3636]
_cell_length_b [9.4021]
_cell_length_c [9.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePH5CO8]
_chemical_formula_sum '[Fe4 P4 H20 C4 O32]'
_cell_volume [646.7103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3118 0.1785 0.0407 1
P P1 4 0.4692 0.6126 0.7090 1
H H2 4 0.0031 0.6634 0.0536 1
H H3 4 0.0904 0.1735 0.3086 1
H H4 4 0.2101 0.5086 0.9936 1
H H5 4 0.2379 0.6504 0.8164 1
H H6 4 0.2966 0.6572 0.0483 1
C C7 4 0.0283 0.5323 0.4343 1
O O8 4 0.0770 0.1306 0.1305 1
O O9 4 0.1164 0.1792 0.4150 1
O O10 4 0.1729 0.0158 0.9022 1
O O11 4 0.1913 0.6121 0.9812 1
O O12 4 0.2690 0.6694 0.7210 1
O O13 4 0.3875 0.1460 0.6515 1
O O14 4 0.4583 0.0486 0.1828 1
O O15 4 0.4917 0.1968 0.9194 1
] | 2.527 | 0.042 | 0.508 | 0.0474 |
MP | Zn3GaAgS5 | data_[Zn6Ga2Ag2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4030]
_cell_length_b [6.7500]
_cell_length_c [10.3120]
_cell_angle_alpha [70.8991]
_cell_angle_beta [89.9684]
_cell_angle_gamma [89.9451]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn3GaAgS5]
_chemical_formula_sum '[Zn6 Ga2 Ag2 S10]'
_cell_volume [421.1483]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0007 0.9378 0.7976 1
Zn Zn1 1 0.4944 0.8725 0.5984 1
Zn Zn2 1 0.5008 0.4632 0.4015 1
Zn Zn3 1 0.5035 0.0654 0.2011 1
Zn Zn4 1 0.9970 0.1320 0.4024 1
Zn Zn5 1 0.9989 0.3303 0.0002 1
Ga Ga6 1 0.4991 0.2635 0.7995 1
Ga Ga7 1 0.9981 0.7313 0.1996 1
Ag Ag8 1 0.4975 0.6678 0.9999 1
Ag Ag9 1 0.9981 0.5343 0.6003 1
S S10 1 0.0996 0.6659 0.0018 1
S S11 1 0.1263 0.0574 0.2014 1
S S12 1 0.1305 0.8893 0.5999 1
S S13 1 0.1309 0.4682 0.3834 1
S S14 1 0.1388 0.2537 0.8131 1
S S15 1 0.6005 0.5320 0.6047 1
S S16 1 0.6262 0.1356 0.3976 1
S S17 1 0.6297 0.3128 0.9964 1
S S18 1 0.6319 0.9529 0.7873 1
S S19 1 0.6374 0.7339 0.2139 1
] | 2.243 | 0.013 | 0.4808 | 0.0188 |
MP | SrLaMg2 | data_[Sr2La2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9991]
_cell_length_b [14.1814]
_cell_length_c [17.0042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrLaMg2]
_chemical_formula_sum '[Sr2 La2 Mg4]'
_cell_volume [2893.4887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
La La1 2 0.0000 0.5000 0.0000 1
Mg Mg2 4 0.0000 0.2588 0.0000 1
] | 0.005 | 1.859 | 0.0061 | 0.6334 |
MP | La2CdS4 | data_[La8Cd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5919]
_cell_length_b [8.5919]
_cell_length_c [9.0087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2CdS4]
_chemical_formula_sum '[La8 Cd4 S16]'
_cell_volume [665.0290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1425 0.2500 0.6250 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0688 0.1971 0.3127 1
] | 1.997 | 0.09 | 0.4548 | 0.0857 |
MP | K2Th3Mg(MoO4)8 | data_[K8Th12Mg4Mo32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8336]
_cell_length_b [18.3269]
_cell_length_c [9.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Th3Mg(MoO4)8]
_chemical_formula_sum '[K8 Th12 Mg4 Mo32 O128]'
_cell_volume [3295.0734]
_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 0.1172 0.2605 0.5625 1
Th Th1 8 0.2488 0.1193 0.8394 1
Th Th2 4 0.0000 0.1309 0.2500 1
Mg Mg3 4 0.0000 0.4113 0.7500 1
Mo Mo4 8 0.0908 0.2596 0.9687 1
Mo Mo5 8 0.1175 0.0237 0.5478 1
Mo Mo6 8 0.1215 0.4658 0.4645 1
Mo Mo7 8 0.2133 0.1787 0.2568 1
O O8 8 0.0177 0.2200 0.0677 1
O O9 8 0.0477 0.0742 0.4650 1
O O10 8 0.0568 0.3239 0.8469 1
O O11 8 0.0572 0.4868 0.8642 1
O O12 8 0.0760 0.4080 0.5854 1
O O13 8 0.0802 0.0413 0.1681 1
O O14 8 0.1185 0.1791 0.2965 1
O O15 8 0.1336 0.1895 0.8701 1
O O16 8 0.1532 0.3019 0.0866 1
O O17 8 0.1681 0.0257 0.9215 1
O O18 8 0.1724 0.4103 0.3434 1
O O19 8 0.1726 0.0862 0.6443 1
O O20 8 0.1759 0.4672 0.0546 1
O O21 8 0.2319 0.1505 0.0795 1
O O22 8 0.2440 0.3821 0.6310 1
O O23 8 0.2475 0.2325 0.7036 1
] | 3.634 | 0.0 | 0.5943 | 0.0 |
MP | Sb2C9(NCl3)3 | data_[Sb4C18N6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [Pc]
_cell_length_a [11.2471]
_cell_length_b [8.8923]
_cell_length_c [14.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sb2C9(NCl3)3]
_chemical_formula_sum '[Sb4 C18 N6 Cl18]'
_cell_volume [1488.9982]
_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
[
Sb Sb0 2 0.2921 0.3295 0.3341 1
Sb Sb1 2 0.9733 0.2124 0.9982 1
C C2 2 0.0238 0.4059 0.5776 1
C C3 2 0.0765 0.3278 0.6354 1
C C4 2 0.2116 0.1614 0.7285 1
C C5 2 0.4758 0.1294 0.1118 1
C C6 2 0.4822 0.1621 0.0329 1
C C7 2 0.5078 0.2004 0.8692 1
C C8 2 0.7222 0.4143 0.2499 1
C C9 2 0.7954 0.3400 0.3060 1
C C10 2 0.8169 0.2199 0.3784 1
N N11 2 0.1471 0.2398 0.6832 1
N N12 2 0.4934 0.1873 0.9476 1
N N13 2 0.9042 0.2912 0.3447 1
Cl Cl14 2 0.1733 0.2594 0.2054 1
Cl Cl15 2 0.1845 0.4759 0.8955 1
Cl Cl16 2 0.2067 0.1234 0.4095 1
Cl Cl17 2 0.4117 0.4718 0.2405 1
Cl Cl18 2 0.4583 0.3037 0.4350 1
Cl Cl19 2 0.4734 0.0703 0.2141 1
Cl Cl20 2 0.8567 0.4214 0.0545 1
Cl Cl21 2 0.8635 0.1825 0.8612 1
Cl Cl22 2 0.8780 0.0262 0.0814 1
] | 0.042 | 0.96 | 0.0329 | 0.4435 |
MP | Rb3Sb2Br9 | data_[Rb3Sb2Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.0506]
_cell_length_b [8.0506]
_cell_length_c [9.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Sb2Br9]
_chemical_formula_sum '[Rb3 Sb2 Br9]'
_cell_volume [548.7281]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.3302 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.8120 1
Br Br3 6 0.1722 0.3443 0.6612 1
Br Br4 3 0.0000 0.5000 0.0000 1
] | 1.905 | 0.011 | 0.4445 | 0.0164 |
MP | WS2 | data_[W2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1907]
_cell_length_b [3.1907]
_cell_length_c [14.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W2 S4]'
_cell_volume [125.2197]
_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 0.2500 1
S S1 4 0.3333 0.6667 0.6392 1
] | 1.256 | 0.0 | 0.3579 | 0.0 |
MP | Li7CrO6 | data_[Li28Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6497]
_cell_length_b [5.6405]
_cell_length_c [10.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7CrO6]
_chemical_formula_sum '[Li28 Cr4 O24]'
_cell_volume [584.2377]
_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 0.0007 0.3862 0.6367 1
Li Li1 4 0.0137 0.3064 0.2617 1
Li Li2 4 0.1591 0.1325 0.7584 1
Li Li3 4 0.1696 0.4812 0.9080 1
Li Li4 4 0.3065 0.3069 0.6381 1
Li Li5 4 0.3114 0.3104 0.2411 1
Li Li6 4 0.3412 0.0068 0.9071 1
Cr Cr7 4 0.0022 0.0069 0.9980 1
O O8 4 0.0050 0.2921 0.4515 1
O O9 4 0.1509 0.1343 0.9464 1
O O10 4 0.1635 0.4740 0.7263 1
O O11 4 0.3442 0.0189 0.7252 1
O O12 4 0.3512 0.3529 0.4521 1
O O13 4 0.4891 0.4924 0.1613 1
] | 0.872 | 0.056 | 0.2906 | 0.0594 |
MP | La3Si2S8I | data_[La12Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2160]
_cell_length_b [7.9828]
_cell_length_c [10.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3Si2S8I]
_chemical_formula_sum '[La12 Si8 S32 I4]'
_cell_volume [1408.7286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1979 0.1211 0.1804 1
La La1 4 0.0000 0.4059 0.7500 1
Si Si2 8 0.1598 0.4631 0.5302 1
S S3 8 0.0691 0.3483 0.0435 1
S S4 8 0.1450 0.2578 0.6479 1
S S5 8 0.1502 0.3999 0.3406 1
S S6 8 0.2195 0.0689 0.9141 1
I I7 4 0.0000 0.0132 0.2500 1
] | 2.507 | 0.0 | 0.5062 | 0.0 |
MP | K2HgH4PtC6(N3O)2 | data_[K4Hg2H8Pt2C12N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7173]
_cell_length_b [7.7936]
_cell_length_c [11.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2HgH4PtC6(N3O)2]
_chemical_formula_sum '[K4 Hg2 H8 Pt2 C12 N12 O4]'
_cell_volume [810.4201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4437 0.7124 0.8580 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
H H2 4 0.3031 0.1158 0.8662 1
H H3 4 0.4692 0.1039 0.8803 1
Pt Pt4 2 0.0000 0.0000 0.0000 1
C C5 4 0.0649 0.5384 0.3567 1
C C6 4 0.2152 0.0197 0.1045 1
C C7 4 0.2159 0.5301 0.0236 1
N N8 4 0.1140 0.5577 0.2784 1
N N9 4 0.3408 0.5487 0.0395 1
N N10 4 0.3443 0.0261 0.1584 1
O O11 4 0.4013 0.1652 0.9103 1
] | 3.165 | 0.23 | 0.561 | 0.1727 |
MP | Na3V6N11 | data_[Na6V12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.5693]
_cell_length_b [10.5693]
_cell_length_c [5.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Na3V6N11]
_chemical_formula_sum '[Na6 V12 N22]'
_cell_volume [578.5717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1764 0.3236 0.9873 1
Na Na1 2 0.0000 0.0000 0.9911 1
V V2 8 0.0755 0.7880 0.5356 1
V V3 4 0.1193 0.6193 0.0545 1
N N4 8 0.0724 0.7674 0.1904 1
N N5 8 0.0830 0.1763 0.6258 1
N N6 4 0.1448 0.6448 0.6993 1
N N7 2 0.0000 0.5000 0.0877 1
] | 0.788 | 0.049 | 0.2734 | 0.0535 |
MP | Sm6Si4S17 | data_[Sm12Si8S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9380]
_cell_length_b [9.8914]
_cell_length_c [14.1792]
_cell_angle_alpha [82.0368]
_cell_angle_beta [87.3392]
_cell_angle_gamma [88.9852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm6Si4S17]
_chemical_formula_sum '[Sm12 Si8 S34]'
_cell_volume [1240.0658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0121 0.7665 0.4638 1
Sm Sm1 2 0.0872 0.0811 0.1655 1
Sm Sm2 2 0.1059 0.3839 0.8142 1
Sm Sm3 2 0.3354 0.4088 0.3423 1
Sm Sm4 2 0.3636 0.0605 0.6783 1
Sm Sm5 2 0.4500 0.7376 0.0020 1
Si Si6 2 0.2320 0.4395 0.0994 1
Si Si7 2 0.2484 0.0592 0.9226 1
Si Si8 2 0.2500 0.5005 0.5836 1
Si Si9 2 0.2794 0.0561 0.3927 1
S S10 2 0.0087 0.3744 0.1165 1
S S11 2 0.0141 0.4910 0.6226 1
S S12 2 0.0381 0.1510 0.9521 1
S S13 2 0.0627 0.1414 0.7203 1
S S14 2 0.1095 0.2027 0.3431 1
S S15 2 0.1836 0.9787 0.5312 1
S S16 2 0.2508 0.6163 0.1693 1
S S17 2 0.2551 0.8812 0.8509 1
S S18 2 0.2999 0.3049 0.5411 1
S S19 2 0.3029 0.6345 0.4583 1
S S20 2 0.3136 0.9125 0.2974 1
S S21 2 0.3221 0.4830 0.9557 1
S S22 2 0.3411 0.9995 0.0576 1
S S23 2 0.3552 0.5329 0.7081 1
S S24 2 0.3703 0.2800 0.1665 1
S S25 2 0.3800 0.2138 0.8376 1
S S26 2 0.4875 0.1539 0.3975 1
] | 2.477 | 0.0 | 0.5034 | 0.0 |
MP | Ga3Cl7 | data_[Ga12Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.0660]
_cell_length_b [9.1157]
_cell_length_c [10.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ga3Cl7]
_chemical_formula_sum '[Ga12 Cl28]'
_cell_volume [1185.5136]
_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
[
Ga Ga0 4 0.1094 0.3579 0.6241 1
Ga Ga1 4 0.1143 0.8823 0.7599 1
Ga Ga2 4 0.1737 0.4304 0.9997 1
Cl Cl3 4 0.0059 0.7034 0.8148 1
Cl Cl4 4 0.0161 0.3350 0.9459 1
Cl Cl5 4 0.0334 0.0431 0.6386 1
Cl Cl6 4 0.1548 0.6273 0.1149 1
Cl Cl7 4 0.2110 0.9797 0.9079 1
Cl Cl8 4 0.2160 0.9527 0.3415 1
Cl Cl9 4 0.2427 0.7606 0.6319 1
] | 4.152 | 0.0 | 0.6269 | 0.0 |
MP | C(NO)2 | data_[C8N16O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9125]
_cell_length_b [7.2715]
_cell_length_c [12.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [C(NO)2]
_chemical_formula_sum '[C8 N16 O16]'
_cell_volume [635.8035]
_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 0.1902 0.7899 0.6103 1
C C1 4 0.2319 0.7031 0.6999 1
N N2 4 0.1546 0.6837 0.5133 1
N N3 4 0.1694 0.9915 0.6103 1
N N4 4 0.2225 0.2999 0.3072 1
N N5 4 0.2409 0.4550 0.2600 1
O O6 4 0.0625 0.0621 0.5436 1
O O7 4 0.1100 0.5205 0.5255 1
O O8 4 0.1768 0.7630 0.4274 1
O O9 4 0.2464 0.9266 0.1830 1
] | 1.85 | 1.135 | 0.4381 | 0.4881 |
MP | HfBeAu2 | data_[Hf2Be2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9638]
_cell_length_b [12.0590]
_cell_length_c [16.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfBeAu2]
_chemical_formula_sum '[Hf2 Be2 Au4]'
_cell_volume [1998.1858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2263 0.0000 0.0000 1
] | 0.144 | 2.46 | 0.0848 | 0.7239 |
MP | NdTi12(Bi5O16)3 | data_[Nd1Ti12Bi15O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4910]
_cell_length_b [10.9002]
_cell_length_c [16.9216]
_cell_angle_alpha [89.9928]
_cell_angle_beta [80.7286]
_cell_angle_gamma [89.9182]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdTi12(Bi5O16)3]
_chemical_formula_sum '[Nd1 Ti12 Bi15 O48]'
_cell_volume [999.5762]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.4830 0.7488 0.1271 1
Ti Ti1 1 0.0552 0.2484 0.9971 1
Ti Ti2 1 0.0573 0.7494 0.9988 1
Ti Ti3 1 0.1925 0.7486 0.7422 1
Ti Ti4 1 0.1925 0.2488 0.7420 1
Ti Ti5 1 0.4324 0.9984 0.2558 1
Ti Ti6 1 0.4327 0.5018 0.2554 1
Ti Ti7 1 0.5554 0.5005 0.9967 1
Ti Ti8 1 0.5559 0.0022 0.9975 1
Ti Ti9 1 0.6925 0.0012 0.7420 1
Ti Ti10 1 0.6926 0.5013 0.7419 1
Ti Ti11 1 0.9336 0.2491 0.2557 1
Ti Ti12 1 0.9433 0.7498 0.2549 1
Bi Bi13 1 0.0815 0.9994 0.8663 1
Bi Bi14 1 0.0833 0.4998 0.8659 1
Bi Bi15 1 0.2306 0.9882 0.5770 1
Bi Bi16 1 0.2309 0.4883 0.5770 1
Bi Bi17 1 0.3037 0.2387 0.4232 1
Bi Bi18 1 0.3039 0.7390 0.4234 1
Bi Bi19 1 0.4480 0.2522 0.1329 1
Bi Bi20 1 0.5817 0.7510 0.8665 1
Bi Bi21 1 0.5823 0.2504 0.8663 1
Bi Bi22 1 0.7309 0.7617 0.5771 1
Bi Bi23 1 0.7312 0.2617 0.5769 1
Bi Bi24 1 0.8031 0.0110 0.4233 1
Bi Bi25 1 0.8036 0.5111 0.4232 1
Bi Bi26 1 0.9495 0.9972 0.1323 1
Bi Bi27 1 0.9507 0.4970 0.1329 1
O O28 1 0.0080 0.5985 0.7492 1
O O29 1 0.0083 0.0986 0.7495 1
O O30 1 0.0279 0.7840 0.1126 1
O O31 1 0.0323 0.1222 0.5013 1
O O32 1 0.0323 0.6223 0.5013 1
O O33 1 0.0339 0.8725 0.4980 1
O O34 1 0.0341 0.3725 0.4980 1
O O35 1 0.0458 0.2834 0.1125 1
O O36 1 0.1652 0.2115 0.8803 1
O O37 1 0.1659 0.7112 0.8805 1
O O38 1 0.1968 0.6155 0.2203 1
O O39 1 0.2001 0.1164 0.2195 1
O O40 1 0.2330 0.8594 0.2440 1
O O41 1 0.2398 0.3578 0.2437 1
O O42 1 0.2483 0.2794 0.6373 1
O O43 1 0.2486 0.7794 0.6374 1
O O44 1 0.3204 0.3894 0.9772 1
O O45 1 0.3215 0.8881 0.9792 1
O O46 1 0.3646 0.1435 0.0139 1
O O47 1 0.3654 0.6440 0.0155 1
O O48 1 0.3947 0.5275 0.3602 1
O O49 1 0.3949 0.0266 0.3604 1
O O50 1 0.4149 0.3910 0.7776 1
O O51 1 0.4153 0.8910 0.7775 1
O O52 1 0.5082 0.1515 0.7493 1
O O53 1 0.5083 0.6512 0.7491 1
O O54 1 0.5323 0.6279 0.5014 1
O O55 1 0.5323 0.1278 0.5014 1
O O56 1 0.5341 0.8775 0.4980 1
O O57 1 0.5341 0.3775 0.4979 1
O O58 1 0.5441 0.4686 0.1130 1
O O59 1 0.5482 0.9645 0.1123 1
O O60 1 0.6647 0.5389 0.8807 1
O O61 1 0.6651 0.0381 0.8804 1
O O62 1 0.6960 0.6357 0.2171 1
O O63 1 0.6988 0.1346 0.2200 1
O O64 1 0.7330 0.8900 0.2421 1
O O65 1 0.7401 0.3931 0.2438 1
O O66 1 0.7484 0.4705 0.6372 1
O O67 1 0.7485 0.9706 0.6373 1
O O68 1 0.8168 0.8592 0.9783 1
O O69 1 0.8210 0.3619 0.9778 1
O O70 1 0.8575 0.6098 0.0168 1
O O71 1 0.8651 0.1066 0.0135 1
O O72 1 0.8933 0.2230 0.3604 1
O O73 1 0.8935 0.7226 0.3597 1
O O74 1 0.9150 0.3592 0.7775 1
O O75 1 0.9155 0.8594 0.7774 1
] | 2.248 | 0.003 | 0.4813 | 0.0058 |
MP | Ba(PO3)2 | data_[Ba4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6739]
_cell_length_b [6.9901]
_cell_length_c [11.9788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(PO3)2]
_chemical_formula_sum '[Ba4 P8 O24]'
_cell_volume [526.9252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3197 0.5973 0.6745 1
P P1 4 0.0441 0.1053 0.6641 1
P P2 4 0.2920 0.2049 0.4206 1
O O3 4 0.0014 0.2106 0.0874 1
O O4 4 0.0935 0.1576 0.8147 1
O O5 4 0.1812 0.5018 0.8977 1
O O6 4 0.2096 0.5313 0.1834 1
O O7 4 0.3858 0.2243 0.0621 1
O O8 4 0.4321 0.1819 0.3708 1
] | 5.652 | 0.0 | 0.704 | 0.0 |
MP | Li2Mn3(CoO4)3 | data_[Li2Mn3Co3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6947]
_cell_length_b [5.9933]
_cell_length_c [6.7500]
_cell_angle_alpha [72.5574]
_cell_angle_beta [76.4694]
_cell_angle_gamma [87.8469]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3(CoO4)3]
_chemical_formula_sum '[Li2 Mn3 Co3 O12]'
_cell_volume [213.5548]
_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 0.1968 0.6938 0.3103 1
Mn Mn1 2 0.3311 0.8406 0.6709 1
Mn Mn2 1 0.0000 0.5000 0.0000 1
Co Co3 2 0.1671 0.1656 0.3331 1
Co Co4 1 0.5000 0.5000 0.0000 1
O O5 2 0.0777 0.0601 0.6405 1
O O6 2 0.0847 0.6124 0.6894 1
O O7 2 0.2488 0.7204 0.9845 1
O O8 2 0.2550 0.2822 0.0273 1
O O9 2 0.4119 0.9367 0.3638 1
O O10 2 0.4164 0.3895 0.3033 1
] | 1.085 | 0.036 | 0.3299 | 0.042 |
MP | Cs2NiH12(SO7)2 | data_[Cs4Ni2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4342]
_cell_length_b [12.8698]
_cell_length_c [9.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2NiH12(SO7)2]
_chemical_formula_sum '[Cs4 Ni2 H24 S4 O28]'
_cell_volume [738.4806]
_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 0.3514 0.6442 0.1274 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0118 0.1815 0.1495 1
H H3 4 0.0734 0.0953 0.2756 1
H H4 4 0.0837 0.6300 0.7341 1
H H5 4 0.3073 0.1379 0.0260 1
H H6 4 0.3142 0.5984 0.7069 1
H H7 4 0.3293 0.0592 0.9022 1
S S8 4 0.2590 0.1483 0.6052 1
O O9 4 0.0150 0.6075 0.3294 1
O O10 4 0.0577 0.1840 0.6420 1
O O11 4 0.1585 0.6123 0.6573 1
O O12 4 0.2026 0.0822 0.4681 1
O O13 4 0.2910 0.0629 0.9984 1
O O14 4 0.3867 0.2404 0.5818 1
O O15 4 0.3965 0.0856 0.7331 1
] | 4.956 | 0.0 | 0.6709 | 0.0 |
MP | KU2P3O14 | data_[K4U8P12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.7914]
_cell_length_b [10.4458]
_cell_length_c [11.3005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KU2P3O14]
_chemical_formula_sum '[K4 U8 P12 O56]'
_cell_volume [1273.8395]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3900 0.2500 1
U U1 8 0.1939 0.3239 0.9048 1
P P2 8 0.1860 0.0725 0.1182 1
P P3 4 0.0000 0.0804 0.7500 1
O O4 8 0.0420 0.3978 0.9088 1
O O5 8 0.0494 0.0146 0.1509 1
O O6 8 0.1073 0.1543 0.8021 1
O O7 8 0.1543 0.2494 0.3933 1
O O8 8 0.1555 0.2087 0.0770 1
O O9 8 0.2324 0.4318 0.7291 1
O O10 8 0.2348 0.0138 0.5201 1
] | 2.346 | 0.0 | 0.491 | 0.0 |
MP | KLiLu2(MoO4)4 | data_[K4Li4Lu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
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 [C2/c]
_cell_length_a [5.2096]
_cell_length_b [12.6213]
_cell_length_c [19.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiLu2(MoO4)4]
_chemical_formula_sum '[K4 Li4 Lu8 Mo16 O64]'
_cell_volume [1280.4492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4691 0.7500 1
Li Li1 4 0.0000 0.1863 0.7500 1
Lu Lu2 8 0.0004 0.3522 0.9675 1
Mo Mo3 8 0.0105 0.2419 0.1468 1
Mo Mo4 8 0.0199 0.0621 0.5909 1
O O5 8 0.1104 0.0908 0.8295 1
O O6 8 0.1304 0.3614 0.3272 1
O O7 8 0.1690 0.1712 0.5410 1
O O8 8 0.1832 0.2599 0.0653 1
O O9 8 0.2314 0.2024 0.2140 1
O O10 8 0.2359 0.0479 0.1006 1
O O11 8 0.2367 0.4805 0.0362 1
O O12 8 0.2444 0.3498 0.6300 1
] | 3.16 | 0.047 | 0.5606 | 0.0518 |
MP | Sn3Te3Ir2 | data_[Sn36Te36Ir24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.3926]
_cell_length_b [13.3926]
_cell_length_c [16.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sn3Te3Ir2]
_chemical_formula_sum '[Sn36 Te36 Ir24]'
_cell_volume [2552.3190]
_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
[
Sn Sn0 18 0.0013 0.1640 0.8387 1
Sn Sn1 18 0.0552 0.7845 0.4451 1
Te Te2 18 0.0157 0.1796 0.3342 1
Te Te3 18 0.0529 0.6017 0.6018 1
Ir Ir4 18 0.0004 0.5003 0.2520 1
Ir Ir5 6 0.0000 0.0000 0.2511 1
] | 1.121 | 0.045 | 0.336 | 0.0501 |
MP | Sb4Cl13F7 | data_[Sb4Cl13F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8542]
_cell_length_b [10.2799]
_cell_length_c [10.2807]
_cell_angle_alpha [81.8590]
_cell_angle_beta [67.7696]
_cell_angle_gamma [67.7516]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb4Cl13F7]
_chemical_formula_sum '[Sb4 Cl13 F7]'
_cell_volume [711.1583]
_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
[
Sb Sb0 1 0.0430 0.7360 0.1700 1
Sb Sb1 1 0.2189 0.8273 0.7323 1
Sb Sb2 1 0.7813 0.1709 0.2634 1
Sb Sb3 1 0.9506 0.2633 0.8288 1
Cl Cl4 1 0.0423 0.2974 0.5875 1
Cl Cl5 1 0.2116 0.5034 0.0985 1
Cl Cl6 1 0.3007 0.9019 0.5004 1
Cl Cl7 1 0.3313 0.5855 0.6999 1
Cl Cl8 1 0.4940 0.8322 0.7646 1
Cl Cl9 1 0.5215 0.1393 0.2319 1
Cl Cl10 1 0.6334 0.4125 0.2971 1
Cl Cl11 1 0.6578 0.2324 0.8611 1
Cl Cl12 1 0.7205 0.0984 0.4955 1
Cl Cl13 1 0.7480 0.7692 0.1425 1
Cl Cl14 1 0.8155 0.4954 0.9034 1
Cl Cl15 1 0.8928 0.8618 0.7703 1
Cl Cl16 1 0.9279 0.7037 0.4123 1
F F17 1 0.0371 0.1670 0.2384 1
F F18 1 0.0877 0.0442 0.8020 1
F F19 1 0.1292 0.8008 0.9607 1
F F20 1 0.2007 0.2391 0.8334 1
F F21 1 0.2730 0.7612 0.1663 1
F F22 1 0.8947 0.1980 0.0421 1
F F23 1 0.9374 0.9589 0.1976 1
] | 1.599 | 0.006 | 0.4069 | 0.0101 |
MP | KLiPH2O4F | data_[K4Li4P4H8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4900]
_cell_length_b [7.5989]
_cell_length_c [12.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLiPH2O4F]
_chemical_formula_sum '[K4 Li4 P4 H8 O16 F4]'
_cell_volume [498.5328]
_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 0.3236 0.2254 0.1535 1
Li Li1 4 0.1814 0.0414 0.8636 1
P P2 4 0.2622 0.7261 0.5528 1
H H3 4 0.0405 0.1078 0.3416 1
H H4 4 0.1531 0.5830 0.8382 1
O O5 4 0.0039 0.7179 0.5754 1
O O6 4 0.0615 0.0137 0.2898 1
O O7 4 0.2392 0.7008 0.4292 1
O O8 4 0.4762 0.6239 0.6358 1
F F9 4 0.3453 0.5687 0.0770 1
] | 5.138 | 0.038 | 0.68 | 0.0438 |
MP | Li8Mn3CrO12 | data_[Li8Mn3Cr1O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9314]
_cell_length_b [4.9571]
_cell_length_c [8.4346]
_cell_angle_alpha [89.7235]
_cell_angle_beta [89.7522]
_cell_angle_gamma [89.8300]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn3CrO12]
_chemical_formula_sum '[Li8 Mn3 Cr1 O12]'
_cell_volume [206.1847]
_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 0.0013 0.9999 0.4336 1
Li Li1 1 0.0030 0.5015 0.0798 1
Li Li2 1 0.4961 0.0004 0.2709 1
Li Li3 1 0.4984 0.5002 0.2430 1
Li Li4 1 0.4992 0.4995 0.9299 1
Li Li5 1 0.5003 0.0003 0.5837 1
Li Li6 1 0.9990 0.5006 0.7697 1
Li Li7 1 0.9996 0.9995 0.7462 1
Mn Mn8 1 0.0020 0.4982 0.4185 1
Mn Mn9 1 0.4983 0.9962 0.9157 1
Mn Mn10 1 0.5009 0.5003 0.5962 1
Cr Cr11 1 0.9907 0.0009 0.0983 1
O O12 1 0.1503 0.2552 0.2597 1
O O13 1 0.1747 0.2847 0.5828 1
O O14 1 0.1753 0.2143 0.9328 1
O O15 1 0.3267 0.7169 0.4318 1
O O16 1 0.3269 0.7846 0.0816 1
O O17 1 0.3498 0.7507 0.7563 1
O O18 1 0.6494 0.2495 0.7564 1
O O19 1 0.6752 0.2843 0.4317 1
O O20 1 0.6774 0.2158 0.0796 1
O O21 1 0.8219 0.7803 0.9298 1
O O22 1 0.8249 0.7159 0.5817 1
O O23 1 0.8586 0.7501 0.2559 1
] | 0.929 | 0.105 | 0.3017 | 0.0964 |
MP | NaZr2SN2Cl | data_[Na4Zr8S4N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
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 [P2_1/c]
_cell_length_a [10.2334]
_cell_length_b [7.3652]
_cell_length_c [6.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZr2SN2Cl]
_chemical_formula_sum '[Na4 Zr8 S4 N8 Cl4]'
_cell_volume [472.6419]
_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 0.0051 0.6250 0.7592 1
Zr Zr1 4 0.3684 0.6334 0.5274 1
Zr Zr2 4 0.3739 0.1190 0.5542 1
S S3 4 0.1915 0.6227 0.1470 1
N N4 4 0.4120 0.1333 0.9020 1
N N5 4 0.4130 0.6149 0.8736 1
Cl Cl6 4 0.1727 0.1283 0.1398 1
] | 1.929 | 0.077 | 0.4472 | 0.076 |
MP | Ti2MoOs | data_[Ti4Mo2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9858]
_cell_length_b [10.6063]
_cell_length_c [15.2596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2MoOs]
_chemical_formula_sum '[Ti4 Mo2 Os2]'
_cell_volume [1454.3398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2449 0.5000 0.5000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.028 | 4.137 | 0.0239 | 0.903 |
MP | Li3TiNi3O8 | data_[Li3Ti1Ni3O8]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7528]
_cell_length_b [5.8156]
_cell_length_c [5.8706]
_cell_angle_alpha [61.0356]
_cell_angle_beta [60.6883]
_cell_angle_gamma [89.8962]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiNi3O8]
_chemical_formula_sum '[Li3 Ti1 Ni3 O8]'
_cell_volume [142.5376]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ti Ti3 1 0.0000 0.0000 0.0000 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
Ni Ni5 1 0.5000 0.0000 0.0000 1
Ni Ni6 1 0.5000 0.0000 0.5000 1
O O7 2 0.2504 0.2207 0.5298 1
O O8 2 0.2537 0.7709 0.0122 1
O O9 2 0.2556 0.2201 0.0075 1
O O10 2 0.2928 0.7963 0.4416 1
] | 0.3 | 0.036 | 0.1447 | 0.042 |
MP | TeO3 | data_[Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0474]
_cell_length_b [5.0474]
_cell_length_c [13.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te6 O18]'
_cell_volume [291.7922]
_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
[
Te Te0 6 0.0000 0.0000 0.0000 1
O O1 18 0.0000 0.3641 0.7500 1
] | 1.15 | 0.02 | 0.3409 | 0.0264 |
MP | Al(NF3)4 | data_[Al8N32F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [21.0609]
_cell_length_b [21.0609]
_cell_length_c [21.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al(NF3)4]
_chemical_formula_sum '[Al8 N32 F96]'
_cell_volume [9341.8472]
_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
[
Al Al0 8 0.0000 0.0000 0.5000 1
N N1 32 0.1241 0.1241 0.3759 1
F F2 96 0.0576 0.1313 0.3687 1
] | 0.003 | 0.594 | 0.004 | 0.3307 |
MP | La4Se3N2 | data_[La16Se12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4223]
_cell_length_b [10.3952]
_cell_length_c [6.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4Se3N2]
_chemical_formula_sum '[La16 Se12 N8]'
_cell_volume [927.2743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1264 0.3182 0.4705 1
La La1 8 0.1645 0.0785 0.9270 1
Se Se2 8 0.1156 0.3694 0.9657 1
Se Se3 4 0.0000 0.0975 0.2500 1
N N4 8 0.2054 0.1245 0.5856 1
] | 1.658 | 0.0 | 0.4146 | 0.0 |
MP | Li2Ti3MnO8 | data_[Li4Ti6Mn2O16]
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 [P6_3mc]
_cell_length_a [5.9684]
_cell_length_b [5.9684]
_cell_length_c [9.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Ti3MnO8]
_chemical_formula_sum '[Li4 Ti6 Mn2 O16]'
_cell_volume [306.5245]
_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 0.0009 1
Li Li1 2 0.3333 0.6667 0.1113 1
Ti Ti2 6 0.1686 0.3372 0.7842 1
Mn Mn3 2 0.3333 0.6667 0.5032 1
O O4 6 0.0328 0.5164 0.6754 1
O O5 6 0.1551 0.3102 0.3914 1
O O6 2 0.0000 0.0000 0.1839 1
O O7 2 0.3333 0.6667 0.8938 1
] | 1.441 | 0.033 | 0.3854 | 0.0392 |
MP | Mg3FeO4 | data_[Mg6Fe2O8]
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 [C2/m]
_cell_length_a [5.2141]
_cell_length_b [3.0427]
_cell_length_c [10.1487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3FeO4]
_chemical_formula_sum '[Mg6 Fe2 O8]'
_cell_volume [158.0520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2450 0.5000 0.2537 1
Mg Mg1 2 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1221 0.0000 0.3770 1
O O4 4 0.1369 0.5000 0.8665 1
] | 3.276 | 0.01 | 0.5692 | 0.0152 |
MP | Li4SeO5 | data_[Li16Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8393]
_cell_length_b [5.8348]
_cell_length_c [7.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4SeO5]
_chemical_formula_sum '[Li16 Se4 O20]'
_cell_volume [406.0929]
_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 0.1045 0.3276 0.9433 1
Li Li1 8 0.1985 0.1636 0.6461 1
Se Se2 4 0.0000 0.1720 0.2500 1
O O3 8 0.0889 0.3219 0.4265 1
O O4 8 0.1776 0.1721 0.1601 1
O O5 4 0.0000 0.1284 0.7500 1
] | 2.444 | 0.0 | 0.5003 | 0.0 |
MP | NbSbRu | data_[Nb4Sb4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2021]
_cell_length_b [6.2021]
_cell_length_c [6.2021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbSbRu]
_chemical_formula_sum '[Nb4 Sb4 Ru4]'
_cell_volume [238.5735]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
Ru Ru2 4 0.2500 0.2500 0.7500 1
] | 0.377 | 0.0 | 0.1696 | 0.0 |
MP | Nd2ZrS5 | data_[Nd8Zr4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7895]
_cell_length_b [7.9886]
_cell_length_c [7.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2ZrS5]
_chemical_formula_sum '[Nd8 Zr4 S20]'
_cell_volume [698.5476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1775 0.0017 0.9732 1
Zr Zr1 4 0.0071 0.7500 0.4231 1
S S2 8 0.0897 0.0357 0.3403 1
S S3 4 0.0042 0.7500 0.0564 1
S S4 4 0.1812 0.7500 0.6641 1
S S5 4 0.2058 0.2500 0.6857 1
] | 1.044 | 0.0 | 0.3228 | 0.0 |
MP | BaC2S2(OF)6 | data_[Ba4C8S8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2/c]
_cell_length_a [22.2665]
_cell_length_b [4.9803]
_cell_length_c [9.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaC2S2(OF)6]
_chemical_formula_sum '[Ba4 C8 S8 O24 F24]'
_cell_volume [1050.4707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0335 0.2500 1
C C1 8 0.1704 0.3992 0.5605 1
S S2 8 0.0872 0.4969 0.0352 1
O O3 8 0.0541 0.2476 0.5394 1
O O4 8 0.0698 0.3762 0.8939 1
O O5 8 0.0881 0.3141 0.1510 1
F F6 8 0.1744 0.2249 0.4570 1
F F7 8 0.1913 0.2775 0.6869 1
F F8 8 0.2064 0.3856 0.0549 1
] | 6.155 | 0.172 | 0.7255 | 0.1397 |
MP | RbNaB4H4O13 | data_[Rb4Na4B16H16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6780]
_cell_length_b [11.2369]
_cell_length_c [13.3926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbNaB4H4O13]
_chemical_formula_sum '[Rb4 Na4 B16 H16 O52]'
_cell_volume [1148.7447]
_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 0.0322 0.6051 0.6353 1
Na Na1 4 0.0946 0.5931 0.9231 1
B B2 4 0.3547 0.0924 0.0934 1
B B3 4 0.3570 0.2057 0.2518 1
B B4 4 0.3689 0.6062 0.2872 1
B B5 4 0.3870 0.6782 0.7979 1
H H6 4 0.3057 0.2292 0.3926 1
H H7 4 0.3089 0.0603 0.7395 1
H H8 4 0.3434 0.0049 0.9629 1
H H9 4 0.3849 0.5003 0.8125 1
O O10 4 0.0340 0.6990 0.4091 1
O O11 4 0.1112 0.5630 0.1071 1
O O12 4 0.2395 0.2244 0.3269 1
O O13 4 0.2420 0.5116 0.2587 1
O O14 4 0.2613 0.1528 0.1592 1
O O15 4 0.2662 0.0494 0.0056 1
O O16 4 0.2834 0.7213 0.2977 1
O O17 4 0.3002 0.0407 0.5397 1
O O18 4 0.3062 0.5719 0.8163 1
O O19 4 0.3413 0.6428 0.0644 1
O O20 4 0.4427 0.1809 0.7242 1
O O21 4 0.4678 0.5700 0.3859 1
O O22 4 0.4973 0.1161 0.2852 1
] | 0.634 | 0.302 | 0.239 | 0.2098 |
MP | ErTa3O9 | data_[Er2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2734]
_cell_length_b [7.5181]
_cell_length_c [8.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErTa3O9]
_chemical_formula_sum '[Er2 Ta6 O18]'
_cell_volume [329.1759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0364 0.2500 0.4355 1
Ta Ta1 4 0.4696 0.0069 0.6950 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1471 0.5658 0.7839 1
O O4 4 0.2556 0.5433 0.4674 1
O O5 4 0.3269 0.5521 0.1209 1
O O6 2 0.0946 0.2500 0.9772 1
O O7 2 0.3346 0.2500 0.6533 1
O O8 2 0.4193 0.2500 0.3162 1
] | 3.373 | 0.011 | 0.5763 | 0.0164 |
MP | MnFe(PO4)2 | data_[Mn6Fe6P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.8832]
_cell_length_b [5.9892]
_cell_length_c [14.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnFe(PO4)2]
_chemical_formula_sum '[Mn6 Fe6 P12 O48]'
_cell_volume [871.4149]
_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
[
Mn Mn0 1 0.2181 0.5000 0.1465 1
Mn Mn1 1 0.2197 0.5000 0.4801 1
Mn Mn2 1 0.7167 0.5000 0.0213 1
Mn Mn3 1 0.7169 0.5000 0.6884 1
Mn Mn4 1 0.7187 0.5000 0.3547 1
Mn Mn5 1 0.7829 0.0000 0.1867 1
Fe Fe6 1 0.2262 0.5000 0.8203 1
Fe Fe7 1 0.2740 0.0000 0.9873 1
Fe Fe8 1 0.2752 0.0000 0.3208 1
Fe Fe9 1 0.2760 0.0000 0.6544 1
Fe Fe10 1 0.7761 0.0000 0.8466 1
Fe Fe11 1 0.7771 0.0000 0.5140 1
P P12 1 0.0952 0.0000 0.1387 1
P P13 1 0.0972 0.0000 0.4715 1
P P14 1 0.0976 0.0000 0.8042 1
P P15 1 0.4008 0.5000 0.3066 1
P P16 1 0.4017 0.5000 0.9733 1
P P17 1 0.4026 0.5000 0.6390 1
P P18 1 0.5970 0.0000 0.6949 1
P P19 1 0.5978 0.0000 0.0281 1
P P20 1 0.5991 0.0000 0.3609 1
P P21 1 0.8997 0.5000 0.8605 1
P P22 1 0.9013 0.5000 0.1935 1
P P23 1 0.9015 0.5000 0.5269 1
O O24 2 0.1696 0.1985 0.0892 1
O O25 2 0.1727 0.1984 0.4221 1
O O26 2 0.1732 0.2007 0.7568 1
O O27 2 0.3282 0.2997 0.9252 1
O O28 2 0.3295 0.2969 0.2599 1
O O29 2 0.3310 0.2964 0.5925 1
O O30 2 0.6704 0.2009 0.0762 1
O O31 2 0.6723 0.1985 0.7438 1
O O32 2 0.6736 0.1984 0.4099 1
O O33 2 0.8282 0.2965 0.9065 1
O O34 2 0.8305 0.2992 0.2417 1
O O35 2 0.8308 0.2963 0.5729 1
O O36 1 0.0522 0.5000 0.8800 1
O O37 1 0.0543 0.5000 0.2142 1
O O38 1 0.0546 0.5000 0.5469 1
O O39 1 0.1176 0.0000 0.2409 1
O O40 1 0.1197 0.0000 0.5736 1
O O41 1 0.1199 0.0000 0.9071 1
O O42 1 0.3811 0.5000 0.0770 1
O O43 1 0.3824 0.5000 0.4107 1
O O44 1 0.3831 0.5000 0.7425 1
O O45 1 0.4456 0.0000 0.0499 1
O O46 1 0.4471 0.0000 0.7188 1
O O47 1 0.4488 0.0000 0.3828 1
O O48 1 0.5531 0.5000 0.9518 1
O O49 1 0.5539 0.5000 0.2864 1
O O50 1 0.5556 0.5000 0.6170 1
O O51 1 0.6186 0.0000 0.9254 1
O O52 1 0.6198 0.0000 0.5925 1
O O53 1 0.6206 0.0000 0.2577 1
O O54 1 0.8805 0.5000 0.7562 1
O O55 1 0.8813 0.5000 0.0900 1
O O56 1 0.8825 0.5000 0.4225 1
O O57 1 0.9441 0.0000 0.1149 1
O O58 1 0.9471 0.0000 0.4474 1
O O59 1 0.9473 0.0000 0.7812 1
] | 0.502 | 0.025 | 0.2056 | 0.0315 |
MP | Na4Sb2C4SO16 | data_[Na16Sb8C16S4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.1986]
_cell_length_b [10.2131]
_cell_length_c [17.6875]
_cell_angle_alpha [74.0774]
_cell_angle_beta [73.5281]
_cell_angle_gamma [60.8285]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Sb2C4SO16]
_chemical_formula_sum '[Na16 Sb8 C16 S4 O64]'
_cell_volume [1522.0922]
_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 1 0.0028 0.9155 0.1656 1
Na Na1 1 0.0883 0.5869 0.3395 1
Na Na2 1 0.1186 0.2008 0.4595 1
Na Na3 1 0.2099 0.1213 0.9598 1
Na Na4 1 0.2120 0.7123 0.9580 1
Na Na5 1 0.4146 0.9138 0.1642 1
Na Na6 1 0.4157 0.5033 0.1653 1
Na Na7 1 0.4988 0.4224 0.6607 1
Na Na8 1 0.5902 0.0921 0.8401 1
Na Na9 1 0.6213 0.7096 0.9616 1
Na Na10 1 0.6895 0.6222 0.4600 1
Na Na11 1 0.7011 0.2182 0.4602 1
Na Na12 1 0.7843 0.2848 0.0348 1
Na Na13 1 0.8932 0.7847 0.5351 1
Na Na14 1 0.9131 0.4079 0.6685 1
Na Na15 1 0.9202 0.0042 0.6660 1
Sb Sb16 1 0.0057 0.5067 0.0001 1
Sb Sb17 1 0.2440 0.2522 0.7480 1
Sb Sb18 1 0.2512 0.7490 0.7502 1
Sb Sb19 1 0.2520 0.2413 0.2466 1
Sb Sb20 1 0.4914 0.0076 0.4999 1
Sb Sb21 1 0.7402 0.7530 0.2476 1
Sb Sb22 1 0.7496 0.7409 0.7524 1
Sb Sb23 1 0.7500 0.2496 0.2557 1
C C24 1 0.0826 0.1935 0.1351 1
C C25 1 0.0882 0.5829 0.1411 1
C C26 1 0.1064 0.6095 0.6716 1
C C27 1 0.1908 0.0848 0.6380 1
C C28 1 0.2978 0.4225 0.8595 1
C C29 1 0.3905 0.8926 0.8354 1
C C30 1 0.4206 0.2971 0.3603 1
C C31 1 0.4224 0.9235 0.3574 1
C C32 1 0.5899 0.6923 0.6368 1
C C33 1 0.5908 0.0803 0.6397 1
C C34 1 0.6089 0.1089 0.1711 1
C C35 1 0.6904 0.5800 0.1380 1
C C36 1 0.8002 0.9195 0.3611 1
C C37 1 0.8888 0.3939 0.3356 1
C C38 1 0.9209 0.4206 0.8595 1
C C39 1 0.9223 0.7978 0.8600 1
S S40 1 0.1835 0.6885 0.4375 1
S S41 1 0.3124 0.8123 0.0625 1
S S42 1 0.6878 0.1877 0.9375 1
S S43 1 0.8120 0.3123 0.5626 1
O O44 1 0.0127 0.6616 0.1990 1
O O45 1 0.0238 0.3753 0.3369 1
O O46 1 0.0398 0.6330 0.0728 1
O O47 1 0.0543 0.7937 0.8538 1
O O48 1 0.0856 0.6012 0.4659 1
O O49 1 0.0897 0.8366 0.4690 1
O O50 1 0.1117 0.7322 0.6753 1
O O51 1 0.1324 0.2601 0.0686 1
O O52 1 0.1346 0.0062 0.6950 1
O O53 1 0.1596 0.1337 0.1940 1
O O54 1 0.1639 0.9005 0.0330 1
O O55 1 0.1780 0.2126 0.6484 1
O O56 1 0.2077 0.7177 0.3476 1
O O57 1 0.2122 0.4582 0.1498 1
O O58 1 0.2263 0.4797 0.6759 1
O O59 1 0.2268 0.4866 0.9232 1
O O60 1 0.2568 0.0401 0.5687 1
O O61 1 0.2766 0.0263 0.8364 1
O O62 1 0.2823 0.7830 0.1520 1
O O63 1 0.2979 0.0498 0.3540 1
O O64 1 0.3097 0.2907 0.8578 1
O O65 1 0.3283 0.5985 0.4673 1
O O66 1 0.3485 0.3670 0.3007 1
O O67 1 0.3544 0.4928 0.7966 1
O O68 1 0.3621 0.2291 0.4240 1
O O69 1 0.3726 0.7756 0.8356 1
O O70 1 0.4011 0.6636 0.0323 1
O O71 1 0.4026 0.9017 0.0329 1
O O72 1 0.4651 0.6820 0.6461 1
O O73 1 0.4773 0.1124 0.1753 1
O O74 1 0.4823 0.8672 0.4215 1
O O75 1 0.4901 0.8558 0.2947 1
O O76 1 0.5179 0.1542 0.6996 1
O O77 1 0.5275 0.8745 0.8361 1
O O78 1 0.5396 0.1324 0.5728 1
O O79 1 0.5532 0.2901 0.3573 1
O O80 1 0.5974 0.0978 0.9657 1
O O81 1 0.6008 0.3363 0.9684 1
O O82 1 0.6194 0.2328 0.1662 1
O O83 1 0.6323 0.5043 0.1961 1
O O84 1 0.6411 0.7588 0.5698 1
O O85 1 0.6636 0.4002 0.5331 1
O O86 1 0.6692 0.6311 0.6950 1
O O87 1 0.6810 0.7077 0.1466 1
O O88 1 0.7171 0.2161 0.8476 1
O O89 1 0.7174 0.9549 0.6462 1
O O90 1 0.7298 0.9790 0.1737 1
O O91 1 0.7379 0.9735 0.4279 1
O O92 1 0.7555 0.5323 0.0695 1
O O93 1 0.7732 0.5268 0.3356 1
O O94 1 0.7816 0.2826 0.6521 1
O O95 1 0.7960 0.5482 0.8566 1
O O96 1 0.8128 0.7889 0.3563 1
O O97 1 0.8361 0.1008 0.9680 1
O O98 1 0.8443 0.8684 0.8024 1
O O99 1 0.8491 0.9964 0.2979 1
O O100 1 0.8685 0.7268 0.9243 1
O O101 1 0.8701 0.2753 0.3364 1
O O102 1 0.8997 0.1635 0.5323 1
O O103 1 0.9022 0.4016 0.5332 1
O O104 1 0.9576 0.1811 0.1442 1
O O105 1 0.9728 0.3581 0.9257 1
O O106 1 0.9773 0.6187 0.6652 1
O O107 1 0.9929 0.3611 0.7944 1
] | 0.509 | 0.077 | 0.2075 | 0.076 |
MP | Ba3Tb(BO2)9 | data_[Ba6Tb2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2792]
_cell_length_b [7.2792]
_cell_length_c [17.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Tb(BO2)9]
_chemical_formula_sum '[Ba6 Tb2 B18 O36]'
_cell_volume [805.5621]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3675 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Tb Tb2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1651 0.7150 0.5818 1
B B4 6 0.1173 0.4952 0.7500 1
O O5 12 0.0048 0.7540 0.5812 1
O O6 12 0.1233 0.5032 0.5820 1
O O7 6 0.0799 0.6670 0.2500 1
O O8 6 0.1670 0.7090 0.7500 1
] | 5.162 | 0.0 | 0.6811 | 0.0 |
MP | LiTaWO6 | data_[Li4Ta4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.4435]
_cell_length_b [7.4435]
_cell_length_c [10.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [LiTaWO6]
_chemical_formula_sum '[Li4 Ta4 W4 O24]'
_cell_volume [578.8873]
_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 0.1371 0.5000 0.7500 1
Ta Ta1 4 0.2588 0.5000 0.2500 1
W W2 4 0.0000 0.2521 0.5000 1
O O3 8 0.0535 0.4349 0.3710 1
O O4 8 0.2450 0.2569 0.5595 1
O O5 4 0.0710 0.0710 0.3750 1
O O6 4 0.4402 0.4402 0.3750 1
] | 3.363 | 0.05 | 0.5755 | 0.0544 |
MP | Li2NiBO4 | data_[Li8Ni4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.0580]
_cell_length_b [6.1006]
_cell_length_c [4.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2NiBO4]
_chemical_formula_sum '[Li8 Ni4 B4 O16]'
_cell_volume [291.5530]
_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 0.0768 0.7610 0.7544 1
Li Li1 4 0.1597 0.0059 0.2578 1
Ni Ni2 4 0.1617 0.5157 0.2599 1
B B3 4 0.0914 0.2606 0.7647 1
O O4 4 0.0511 0.7509 0.1732 1
O O5 4 0.0995 0.2681 0.0771 1
O O6 4 0.1564 0.4609 0.6503 1
O O7 4 0.1586 0.0560 0.6657 1
] | 1.297 | 0.082 | 0.3643 | 0.0798 |
MP | Li5Mn3Cr(PO4)4 | data_[Li5Mn3Cr1P4O16]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8813]
_cell_length_b [6.3899]
_cell_length_c [10.5893]
_cell_angle_alpha [92.2394]
_cell_angle_beta [91.6102]
_cell_angle_gamma [90.3028]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn3Cr(PO4)4]
_chemical_formula_sum '[Li5 Mn3 Cr1 P4 O16]'
_cell_volume [329.8984]
_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 0.0018 0.4946 0.0036 1
Li Li1 1 0.3850 0.5260 0.6211 1
Li Li2 1 0.4663 0.0263 0.5050 1
Li Li3 1 0.6253 0.4533 0.3603 1
Li Li4 1 0.9966 0.0101 0.0009 1
Mn Mn5 1 0.4587 0.2314 0.7968 1
Mn Mn6 1 0.5296 0.7748 0.2107 1
Mn Mn7 1 0.9377 0.7690 0.7193 1
Cr Cr8 1 0.0995 0.2321 0.2844 1
P P9 1 0.1086 0.7412 0.4060 1
P P10 1 0.4020 0.7473 0.9023 1
P P11 1 0.5860 0.2551 0.0903 1
P P12 1 0.8846 0.2547 0.5988 1
O O13 1 0.1924 0.7570 0.5512 1
O O14 1 0.2015 0.2510 0.6133 1
O O15 1 0.2474 0.9321 0.3454 1
O O16 1 0.2477 0.5485 0.3426 1
O O17 1 0.2633 0.9411 0.8386 1
O O18 1 0.2722 0.2470 0.0732 1
O O19 1 0.2833 0.7372 0.0365 1
O O20 1 0.2859 0.5548 0.8198 1
O O21 1 0.6936 0.4534 0.1687 1
O O22 1 0.7097 0.0560 0.1513 1
O O23 1 0.7175 0.7605 0.9012 1
O O24 1 0.7224 0.2640 0.9570 1
O O25 1 0.7518 0.0641 0.6676 1
O O26 1 0.7640 0.4559 0.6670 1
O O27 1 0.7771 0.2390 0.4612 1
O O28 1 0.7940 0.7364 0.3877 1
] | 0.494 | 0.092 | 0.2034 | 0.0871 |
MP | Al4Fe13Si2(SbO14)2 | data_[Al8Fe26Si4Sb4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5744]
_cell_length_b [22.9673]
_cell_length_c [9.0555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al4Fe13Si2(SbO14)2]
_chemical_formula_sum '[Al8 Fe26 Si4 Sb4 O56]'
_cell_volume [1140.2508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2343 0.2844 0.1784 1
Fe Fe1 8 0.2159 0.4295 0.1499 1
Fe Fe2 8 0.2194 0.1458 0.1437 1
Fe Fe3 4 0.0000 0.2869 0.5000 1
Fe Fe4 4 0.0000 0.4261 0.5000 1
Fe Fe5 2 0.0000 0.0000 0.5000 1
Si Si6 4 0.2335 0.0000 0.1929 1
Sb Sb7 4 0.0000 0.1428 0.5000 1
O O8 8 0.0856 0.2737 0.8578 1
O O9 8 0.1529 0.4398 0.8747 1
O O10 8 0.1717 0.1514 0.9042 1
O O11 8 0.1898 0.2077 0.6180 1
O O12 8 0.1988 0.0786 0.6141 1
O O13 8 0.2318 0.3529 0.6228 1
O O14 4 0.0632 0.0000 0.8530 1
O O15 4 0.1969 0.5000 0.6218 1
] | 0.305 | 0.209 | 0.1464 | 0.1611 |
MP | KEuF4 | data_[K4Eu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3029]
_cell_length_b [3.7162]
_cell_length_c [15.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KEuF4]
_chemical_formula_sum '[K4 Eu4 F16]'
_cell_volume [368.2682]
_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 0.2242 0.2500 0.2008 1
Eu Eu1 4 0.2488 0.7500 0.4390 1
F F2 4 0.0028 0.2500 0.0580 1
F F3 4 0.0894 0.2500 0.8071 1
F F4 4 0.1070 0.2500 0.3650 1
F F5 4 0.1342 0.2500 0.5364 1
] | 0.02 | 0.0 | 0.0183 | 0.0 |
MP | BaN3Cl | data_[Ba2N6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6523]
_cell_length_b [4.5840]
_cell_length_c [7.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaN3Cl]
_chemical_formula_sum '[Ba2 N6 Cl2]'
_cell_volume [202.1278]
_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 0.3174 0.7500 0.2361 1
N N1 2 0.0518 0.2500 0.3542 1
N N2 2 0.1527 0.7500 0.6342 1
N N3 2 0.3591 0.7500 0.6207 1
Cl Cl4 2 0.2375 0.2500 0.9483 1
] | 4.079 | 0.087 | 0.6226 | 0.0835 |
MP | CdIn2SeS3 | data_[Cd4In8Se4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.8785]
_cell_length_b [7.9353]
_cell_length_c [11.1809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CdIn2SeS3]
_chemical_formula_sum '[Cd4 In8 Se4 S12]'
_cell_volume [699.0101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.8765 1
Cd Cd1 2 0.0000 0.5000 0.1164 1
In In2 4 0.0000 0.2503 0.5035 1
In In3 4 0.2439 0.5000 0.7501 1
Se Se4 4 0.0000 0.2336 0.2587 1
S S5 4 0.0000 0.2690 0.7407 1
S S6 4 0.2286 0.0000 0.4898 1
S S7 4 0.2291 0.5000 0.5107 1
] | 1.283 | 0.018 | 0.3621 | 0.0243 |
MP | LiMn2(PO4)2 | data_[Li3Mn6P6O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3267]
_cell_length_b [8.4763]
_cell_length_c [8.5684]
_cell_angle_alpha [119.4701]
_cell_angle_beta [92.7684]
_cell_angle_gamma [92.5864]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(PO4)2]
_chemical_formula_sum '[Li3 Mn6 P6 O24]'
_cell_volume [461.2810]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0651 0.6876 0.0224 1
Li Li1 1 0.0876 0.9698 0.6637 1
Li Li2 1 0.5932 0.3289 0.9817 1
Mn Mn3 1 0.2194 0.6552 0.3284 1
Mn Mn4 1 0.2790 0.9954 0.0097 1
Mn Mn5 1 0.3038 0.3269 0.6705 1
Mn Mn6 1 0.7127 0.3328 0.6456 1
Mn Mn7 1 0.7439 0.0077 0.0266 1
Mn Mn8 1 0.7952 0.6759 0.3497 1
P P9 1 0.0181 0.6352 0.6765 1
P P10 1 0.4982 0.6847 0.0396 1
P P11 1 0.5017 0.3559 0.3199 1
P P12 1 0.5095 0.9789 0.6527 1
P P13 1 0.9894 0.3092 0.9518 1
P P14 1 0.9982 0.0366 0.3565 1
O O15 1 0.0052 0.9459 0.1496 1
O O16 1 0.0216 0.5111 0.0999 1
O O17 1 0.0610 0.8419 0.8064 1
O O18 1 0.1474 0.2393 0.8251 1
O O19 1 0.1821 0.1529 0.4443 1
O O20 1 0.1822 0.5412 0.7059 1
O O21 1 0.3212 0.4213 0.2884 1
O O22 1 0.3236 0.8705 0.5737 1
O O23 1 0.3255 0.7319 0.1431 1
O O24 1 0.4782 0.4771 0.8861 1
O O25 1 0.5012 0.1491 0.1962 1
O O26 1 0.5067 0.1457 0.6117 1
O O27 1 0.5194 0.0660 0.8608 1
O O28 1 0.5229 0.8069 0.9557 1
O O29 1 0.5335 0.4059 0.5208 1
O O30 1 0.6621 0.4397 0.2595 1
O O31 1 0.6720 0.8672 0.5732 1
O O32 1 0.6753 0.7048 0.1570 1
O O33 1 0.8099 0.2959 0.8367 1
O O34 1 0.8331 0.1484 0.4187 1
O O35 1 0.8469 0.5716 0.7369 1
O O36 1 0.9539 0.1848 0.0308 1
O O37 1 0.9874 0.6044 0.4817 1
O O38 1 0.9915 0.8776 0.4054 1
] | 0.347 | 0.045 | 0.1602 | 0.0501 |
MP | Li2V3SbO8 | data_[Li4V6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.1603]
_cell_length_b [6.0491]
_cell_length_c [10.4761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li2V3SbO8]
_chemical_formula_sum '[Li4 V6 Sb2 O16]'
_cell_volume [321.2903]
_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 0.3924 0.2491 0.3808 1
V V1 2 0.0000 0.0000 0.0000 1
V V2 2 0.0000 0.2483 0.7500 1
V V3 2 0.0000 0.5000 0.0000 1
Sb Sb4 2 0.5000 0.2466 0.7500 1
O O5 4 0.2004 0.2501 0.9838 1
O O6 4 0.2461 0.4763 0.7383 1
O O7 4 0.2479 0.2436 0.5154 1
O O8 4 0.2482 0.0244 0.7435 1
] | 1.82 | 0.004 | 0.4345 | 0.0073 |
MP | Li3Cu(TeO3)4 | data_[Li3Cu1Te4O12]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3077]
_cell_length_b [5.7155]
_cell_length_c [7.8411]
_cell_angle_alpha [83.9476]
_cell_angle_beta [89.7970]
_cell_angle_gamma [89.9091]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cu(TeO3)4]
_chemical_formula_sum '[Li3 Cu1 Te4 O12]'
_cell_volume [236.5425]
_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 0.5013 0.9539 0.2263 1
Li Li1 1 0.5016 0.9136 0.7078 1
Li Li2 1 0.9969 0.4165 0.2072 1
Cu Cu3 1 0.9994 0.4922 0.7472 1
Te Te4 1 0.0002 0.9952 0.0021 1
Te Te5 1 0.0074 0.0107 0.5006 1
Te Te6 1 0.4938 0.5130 0.0141 1
Te Te7 1 0.4946 0.4873 0.4938 1
O O8 1 0.1401 0.0329 0.7346 1
O O9 1 0.1624 0.3272 0.4329 1
O O10 1 0.2002 0.6965 0.0965 1
O O11 1 0.3161 0.8552 0.4438 1
O O12 1 0.3228 0.2247 0.0924 1
O O13 1 0.3626 0.5476 0.7831 1
O O14 1 0.6365 0.5352 0.2532 1
O O15 1 0.6595 0.8354 0.9580 1
O O16 1 0.6993 0.1857 0.5720 1
O O17 1 0.8131 0.3646 0.9578 1
O O18 1 0.8244 0.7218 0.5827 1
O O19 1 0.8676 0.0316 0.2643 1
] | 0.436 | 0.102 | 0.1872 | 0.0943 |
MP | FeH5CN(ClO)2 | data_[Fe4H20C4N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2104]
_cell_length_b [11.2829]
_cell_length_c [6.9324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH5CN(ClO)2]
_chemical_formula_sum '[Fe4 H20 C4 N4 Cl8 O8]'
_cell_volume [620.3070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0101 0.2758 0.3760 1
H H2 8 0.1044 0.3835 0.2690 1
H H3 4 0.0000 0.3283 0.7500 1
C C4 4 0.0000 0.2306 0.7500 1
N N5 4 0.0000 0.3293 0.2500 1
Cl Cl6 8 0.2247 0.0430 0.3187 1
O O7 8 0.0040 0.1802 0.5872 1
] | 3.693 | 0.01 | 0.5982 | 0.0152 |
MP | Sb2TeSe2 | data_[Sb6Te3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1586]
_cell_length_b [4.1586]
_cell_length_c [30.7175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2TeSe2]
_chemical_formula_sum '[Sb6 Te3 Se6]'
_cell_volume [460.0641]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 6 0.0000 0.0000 0.4008 1
Te Te1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2167 1
] | 0.545 | 0.037 | 0.2169 | 0.0429 |
MP | Li2MnO2F | data_[Li8Mn4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1218]
_cell_length_b [5.1947]
_cell_length_c [9.8439]
_cell_angle_alpha [95.9138]
_cell_angle_beta [93.5615]
_cell_angle_gamma [119.4074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnO2F]
_chemical_formula_sum '[Li8 Mn4 O8 F4]'
_cell_volume [225.0175]
_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 0.0362 0.5100 0.5013 1
Li Li1 1 0.1367 0.3303 0.0028 1
Li Li2 1 0.2192 0.7290 0.2468 1
Li Li3 1 0.3191 0.1517 0.5034 1
Li Li4 1 0.4942 0.0045 0.0038 1
Li Li5 1 0.6391 0.8135 0.4931 1
Li Li6 1 0.7605 0.2356 0.7482 1
Li Li7 1 0.8570 0.6836 0.9925 1
Mn Mn8 1 0.0934 0.9223 0.7491 1
Mn Mn9 1 0.4142 0.5954 0.7518 1
Mn Mn10 1 0.5772 0.4183 0.2501 1
Mn Mn11 1 0.9312 0.0892 0.2510 1
O O12 1 0.0866 0.2273 0.6476 1
O O13 1 0.1370 0.6535 0.8648 1
O O14 1 0.2213 0.0712 0.1366 1
O O15 1 0.3082 0.4549 0.3698 1
O O16 1 0.3581 0.8747 0.6290 1
O O17 1 0.7848 0.9280 0.8576 1
O O18 1 0.8540 0.3459 0.1421 1
O O19 1 0.9238 0.7876 0.3541 1
F F20 1 0.4840 0.3093 0.8863 1
F F21 1 0.5232 0.7090 0.1141 1
F F22 1 0.6450 0.1241 0.3849 1
F F23 1 0.6961 0.5310 0.6191 1
] | 1.129 | 0.091 | 0.3374 | 0.0864 |
MP | Cd2Cu10Sb4S13 | data_[Cd4Cu20Sb8S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [10.3969]
_cell_length_b [10.3969]
_cell_length_c [10.9555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cd2Cu10Sb4S13]
_chemical_formula_sum '[Cd4 Cu20 Sb8 S26]'
_cell_volume [1184.2375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.2325 1
Cu Cu1 8 0.0000 0.2247 0.0000 1
Cu Cu2 8 0.0000 0.2615 0.5000 1
Cu Cu3 4 0.0000 0.5000 0.2500 1
Sb Sb4 8 0.2279 0.2279 0.2425 1
S S5 16 0.1099 0.6360 0.1175 1
S S6 8 0.1294 0.1294 0.6183 1
S S7 2 0.0000 0.0000 0.0000 1
] | 0.39 | 0.032 | 0.1736 | 0.0383 |
MP | InAgTe2 | data_[In4Ag4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.5915]
_cell_length_b [6.5915]
_cell_length_c [12.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InAgTe2]
_chemical_formula_sum '[In4 Ag4 Te8]'
_cell_volume [561.8601]
_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
[
In In0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2451 0.2500 0.1250 1
] | 0.065 | 0.0 | 0.0462 | 0.0 |
MP | Li2MgTi9O20 | data_[Li2Mg1Ti9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2418]
_cell_length_b [10.0757]
_cell_length_c [7.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2MgTi9O20]
_chemical_formula_sum '[Li2 Mg1 Ti9 O20]'
_cell_volume [371.0578]
_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 0.2130 0.5000 0.5991 1
Li Li1 1 0.2841 0.0000 0.9049 1
Mg Mg2 1 0.7009 0.5000 0.0961 1
Ti Ti3 2 0.1997 0.3180 0.9321 1
Ti Ti4 2 0.3051 0.1900 0.5727 1
Ti Ti5 2 0.7075 0.3210 0.4317 1
Ti Ti6 2 0.8023 0.1845 0.0609 1
Ti Ti7 1 0.7973 0.0000 0.4021 1
O O8 2 0.0288 0.3034 0.6570 1
O O9 2 0.0684 0.1373 0.9772 1
O O10 2 0.4322 0.3585 0.5206 1
O O11 2 0.4779 0.1855 0.8395 1
O O12 2 0.5286 0.3114 0.1565 1
O O13 2 0.5745 0.1281 0.4752 1
O O14 2 0.9301 0.3635 0.0251 1
O O15 2 0.9650 0.1834 0.3453 1
O O16 1 0.1488 0.0000 0.5925 1
O O17 1 0.3160 0.5000 0.8956 1
O O18 1 0.6820 0.0000 0.1301 1
O O19 1 0.8177 0.5000 0.3919 1
] | 2.706 | 0.004 | 0.5239 | 0.0073 |
MP | Cs2TeP2H8O13 | data_[Cs16Te8P16H64O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
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 [Cc]
_cell_length_a [20.7421]
_cell_length_b [8.4909]
_cell_length_c [16.8567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs2TeP2H8O13]
_chemical_formula_sum '[Cs16 Te8 P16 H64 O104]'
_cell_volume [2841.9365]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0888 0.3440 0.6689 1
Cs Cs1 4 0.1561 0.0303 0.4542 1
Cs Cs2 4 0.3432 0.4704 0.5464 1
Cs Cs3 4 0.4106 0.1530 0.3301 1
Te Te4 4 0.1296 0.4650 0.9283 1
Te Te5 4 0.3703 0.0349 0.0716 1
P P6 4 0.0458 0.1402 0.1265 1
P P7 4 0.1907 0.1868 0.2117 1
P P8 4 0.3103 0.3136 0.7881 1
P P9 4 0.4564 0.3557 0.8686 1
H H10 4 0.0025 0.1190 0.2391 1
H H11 4 0.0424 0.3590 0.4570 1
H H12 4 0.0494 0.3729 0.3221 1
H H13 4 0.0623 0.3113 0.0025 1
H H14 4 0.1912 0.3292 0.0628 1
H H15 4 0.1915 0.3746 0.3502 1
H H16 4 0.2117 0.3227 0.8731 1
H H17 4 0.2419 0.4773 0.2361 1
H H18 4 0.2583 0.0229 0.7642 1
H H19 4 0.2881 0.1774 0.1269 1
H H20 4 0.3085 0.1254 0.6498 1
H H21 4 0.3089 0.1707 0.9372 1
H H22 4 0.4375 0.1903 0.9976 1
H H23 4 0.4509 0.1255 0.6783 1
H H24 4 0.4581 0.1403 0.5433 1
H H25 4 0.4913 0.4979 0.4842 1
O O26 4 0.0120 0.1280 0.3267 1
O O27 4 0.0412 0.0041 0.0671 1
O O28 4 0.0420 0.3040 0.0884 1
O O29 4 0.0622 0.4850 0.3216 1
O O30 4 0.0689 0.3027 0.9452 1
O O31 4 0.0914 0.3751 0.4862 1
O O32 4 0.1149 0.1202 0.2019 1
O O33 4 0.1629 0.3036 0.8668 1
O O34 4 0.1925 0.3771 0.4102 1
O O35 4 0.1952 0.3506 0.2496 1
O O36 4 0.1990 0.4242 0.0312 1
O O37 4 0.2051 0.1732 0.1288 1
O O38 4 0.2341 0.0732 0.2802 1
O O39 4 0.2669 0.4278 0.7200 1
O O40 4 0.2966 0.3280 0.8713 1
O O41 4 0.3010 0.0755 0.9685 1
O O42 4 0.3054 0.1494 0.7505 1
O O43 4 0.3076 0.1235 0.5899 1
O O44 4 0.3370 0.1960 0.1330 1
O O45 4 0.3863 0.3781 0.7959 1
O O46 4 0.4088 0.1258 0.5143 1
O O47 4 0.4310 0.1972 0.0550 1
O O48 4 0.4376 0.0143 0.6786 1
O O49 4 0.4543 0.4991 0.4262 1
O O50 4 0.4580 0.1992 0.9132 1
O O51 4 0.4904 0.3746 0.6737 1
] | 3.569 | 0.002 | 0.5899 | 0.0042 |
MP | Cs2Sn(AuS2)2 | data_[Cs16Sn8Au16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.2618]
_cell_length_b [14.8754]
_cell_length_c [25.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2Sn(AuS2)2]
_chemical_formula_sum '[Cs16 Sn8 Au16 S32]'
_cell_volume [2392.6280]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.1801 1
Sn Sn1 8 0.0000 0.0000 0.0000 1
Au Au2 16 0.0000 0.0000 0.4387 1
S S3 32 0.0413 0.1524 0.3077 1
] | 2.045 | 0.0 | 0.4601 | 0.0 |
MP | BaTh(PO4)2 | data_[Ba4Th4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9929]
_cell_length_b [5.4808]
_cell_length_c [9.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTh(PO4)2]
_chemical_formula_sum '[Ba4 Th4 P8 O32]'
_cell_volume [670.5935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.0000 1
Th Th1 4 0.0000 0.1762 0.2500 1
P P2 8 0.0916 0.2648 0.6098 1
O O3 8 0.0261 0.1894 0.9106 1
O O4 8 0.1105 0.4815 0.1812 1
O O5 8 0.1270 0.2750 0.4649 1
O O6 8 0.1529 0.0589 0.7048 1
] | 5.058 | 0.0 | 0.676 | 0.0 |
MP | VP(H2O3)2 | data_[V4P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3399]
_cell_length_b [9.9811]
_cell_length_c [10.1947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VP(H2O3)2]
_chemical_formula_sum '[V4 P4 H16 O24]'
_cell_volume [470.6954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3948 0.1766 0.3026 1
P P1 4 0.2290 0.6438 0.8199 1
H H2 4 0.0603 0.6646 0.4756 1
H H3 4 0.0969 0.5566 0.1686 1
H H4 4 0.2095 0.1579 0.9994 1
H H5 4 0.3830 0.0389 0.7244 1
O O6 4 0.0804 0.1975 0.7866 1
O O7 4 0.1454 0.1379 0.0726 1
O O8 4 0.2146 0.0100 0.3422 1
O O9 4 0.3028 0.5544 0.1929 1
O O10 4 0.3611 0.7193 0.9726 1
O O11 4 0.4140 0.6655 0.7417 1
] | 1.99 | 0.0 | 0.454 | 0.0 |
MP | Li2Si3Ni2O9 | data_[Li12Si18Ni12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [9.9384]
_cell_length_b [9.9384]
_cell_length_c [12.2447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Li2Si3Ni2O9]
_chemical_formula_sum '[Li12 Si18 Ni12 O54]'
_cell_volume [1047.4010]
_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 3 0.0121 0.6651 0.7610 1
Li Li1 3 0.1889 0.0303 0.3468 1
Li Li2 3 0.4990 0.1902 0.5166 1
Li Li3 3 0.5280 0.1665 0.0162 1
Si Si4 3 0.1366 0.5175 0.5723 1
Si Si5 3 0.1595 0.0007 0.5719 1
Si Si6 3 0.1781 0.4631 0.1115 1
Si Si7 3 0.1888 0.0412 0.0907 1
Si Si8 3 0.4846 0.1945 0.2517 1
Si Si9 3 0.5006 0.1622 0.7696 1
Ni Ni10 3 0.0076 0.1612 0.4981 1
Ni Ni11 3 0.0089 0.6627 0.2374 1
Ni Ni12 3 0.0368 0.6662 0.0015 1
Ni Ni13 3 0.1560 0.4942 0.8403 1
O O14 3 0.0006 0.3675 0.4992 1
O O15 3 0.0154 0.9467 0.4811 1
O O16 3 0.0258 0.3154 0.1737 1
O O17 3 0.0659 0.5067 0.6933 1
O O18 3 0.0930 0.9019 0.6825 1
O O19 3 0.1332 0.8590 0.1069 1
O O20 3 0.1528 0.6122 0.1283 1
O O21 3 0.1534 0.6701 0.5099 1
O O22 3 0.1832 0.4039 0.9871 1
O O23 3 0.2119 0.7101 0.8932 1
O O24 3 0.2185 0.1862 0.5657 1
O O25 3 0.2192 0.1175 0.9691 1
O O26 3 0.3368 0.1411 0.1691 1
O O27 3 0.4109 0.2626 0.7707 1
O O28 3 0.4467 0.2359 0.3704 1
O O29 3 0.5285 0.4622 0.5714 1
O O30 3 0.5629 0.4320 0.9920 1
O O31 3 0.6170 0.3600 0.1946 1
] | 3.241 | 0.078 | 0.5667 | 0.0768 |
MP | MnAgO2 | data_[Mn2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6883]
_cell_length_b [2.9578]
_cell_length_c [6.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnAgO2]
_chemical_formula_sum '[Mn2 Ag2 O4]'
_cell_volume [105.7230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0994 0.0000 0.8359 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | MgFe(SiO3)2 | data_[Mg8Fe8Si16O48]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3042]
_cell_length_b [18.5340]
_cell_length_c [9.0517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgFe(SiO3)2]
_chemical_formula_sum '[Mg8 Fe8 Si16 O48]'
_cell_volume [889.8520]
_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
[
Mg Mg0 8 0.1170 0.6247 0.3462 1
Fe Fe1 8 0.1229 0.6230 0.9864 1
Si Si2 8 0.0622 0.2281 0.8395 1
Si Si3 8 0.2105 0.5253 0.6639 1
O O4 8 0.0557 0.1840 0.3361 1
O O5 8 0.0637 0.1883 0.9986 1
O O6 8 0.0827 0.0520 0.7936 1
O O7 8 0.1675 0.6975 0.7678 1
O O8 8 0.2032 0.0659 0.5140 1
O O9 8 0.2096 0.0630 0.1643 1
] | 3.805 | 0.003 | 0.6055 | 0.0058 |
MP | Ca10Pr4Cu24O41 | data_[Ca40Pr16Cu96O164]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [11.2802]
_cell_length_b [12.8526]
_cell_length_c [27.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ca10Pr4Cu24O41]
_chemical_formula_sum '[Ca40 Pr16 Cu96 O164]'
_cell_volume [4054.8308]
_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 16 0.2466 0.3792 0.2135 1
Ca Ca1 16 0.2500 0.3761 0.0696 1
Ca Ca2 8 0.2416 0.3824 0.5000 1
Pr Pr3 16 0.2455 0.1150 0.3572 1
Cu Cu4 16 0.0811 0.2498 0.2851 1
Cu Cu5 16 0.0820 0.2509 0.4299 1
Cu Cu6 16 0.0850 0.2508 0.1429 1
Cu Cu7 8 0.0000 0.0000 0.0495 1
Cu Cu8 8 0.0000 0.0000 0.1504 1
Cu Cu9 8 0.0000 0.5000 0.0999 1
Cu Cu10 8 0.0000 0.5000 0.2004 1
Cu Cu11 8 0.0820 0.2459 0.0000 1
Cu Cu12 4 0.0000 0.0000 0.2500 1
Cu Cu13 4 0.0000 0.5000 0.0000 1
O O14 16 0.0829 0.2555 0.3578 1
O O15 16 0.0864 0.2495 0.0716 1
O O16 16 0.0892 0.2478 0.2142 1
O O17 16 0.1170 0.4797 0.1513 1
O O18 16 0.1182 0.0036 0.4014 1
O O19 16 0.1184 0.4885 0.4505 1
O O20 16 0.1221 0.0181 0.3007 1
O O21 8 0.0889 0.2468 0.5000 1
O O22 8 0.1163 0.0140 0.0000 1
O O23 8 0.1170 0.5000 0.2500 1
O O24 8 0.2500 0.2500 0.1418 1
O O25 8 0.2500 0.2500 0.2906 1
O O26 8 0.2500 0.2500 0.4246 1
O O27 4 0.2500 0.2500 0.0000 1
] | 0.007 | 0.065 | 0.0079 | 0.0667 |
MP | TiCrAgS4 | data_[Ti4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9550]
_cell_length_b [6.9098]
_cell_length_c [13.3667]
_cell_angle_alpha [89.6852]
_cell_angle_beta [89.8096]
_cell_angle_gamma [89.9411]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [549.9955]
_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
[
Ti Ti0 1 0.0059 0.4826 0.7507 1
Ti Ti1 1 0.5003 0.7472 0.2500 1
Ti Ti2 1 0.5006 0.2473 0.2494 1
Ti Ti3 1 0.5069 0.7711 0.7509 1
Cr Cr4 1 0.4986 0.2523 0.7491 1
Cr Cr5 1 0.9987 0.9953 0.7511 1
Cr Cr6 1 0.9995 0.5007 0.2508 1
Cr Cr7 1 0.9999 0.0007 0.2492 1
Ag Ag8 1 0.0268 0.0006 0.4994 1
Ag Ag9 1 0.3493 0.9988 0.0020 1
Ag Ag10 1 0.6446 0.4970 0.4992 1
Ag Ag11 1 0.9686 0.4983 0.9976 1
S S12 1 0.1616 0.2495 0.1456 1
S S13 1 0.1624 0.7542 0.1458 1
S S14 1 0.1634 0.7519 0.8553 1
S S15 1 0.1730 0.2379 0.8558 1
S S16 1 0.3285 0.0060 0.6467 1
S S17 1 0.3305 0.4999 0.3534 1
S S18 1 0.3318 0.0002 0.3538 1
S S19 1 0.3390 0.5007 0.6469 1
S S20 1 0.6627 0.4987 0.8516 1
S S21 1 0.6690 0.5016 0.1452 1
S S22 1 0.6694 0.0084 0.8547 1
S S23 1 0.6695 0.0014 0.1458 1
S S24 1 0.8281 0.2477 0.6452 1
S S25 1 0.8366 0.2530 0.3548 1
S S26 1 0.8369 0.7466 0.3548 1
S S27 1 0.8379 0.7502 0.6452 1
] | 0.39 | 0.032 | 0.1736 | 0.0383 |
MP | Pr3CCl5 | data_[Pr24C8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1315]
_cell_length_b [8.8051]
_cell_length_c [16.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3CCl5]
_chemical_formula_sum '[Pr24 C8 Cl40]'
_cell_volume [1975.0627]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1286 0.4144 0.4375 1
Pr Pr1 8 0.1430 0.1467 0.9543 1
Pr Pr2 8 0.2170 0.1266 0.2022 1
C C3 8 0.2294 0.3798 0.9297 1
Cl Cl4 8 0.0173 0.3649 0.5791 1
Cl Cl5 8 0.0290 0.1238 0.0990 1
Cl Cl6 8 0.1290 0.4079 0.2583 1
Cl Cl7 8 0.1358 0.1469 0.7653 1
Cl Cl8 8 0.2375 0.1392 0.4075 1
] | 2.425 | 0.0 | 0.4986 | 0.0 |
MP | LiNiPHO5 | data_[Li2Ni2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [5.1498]
_cell_length_b [5.4276]
_cell_length_c [7.0891]
_cell_angle_alpha [106.6050]
_cell_angle_beta [107.9595]
_cell_angle_gamma [100.1960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiPHO5]
_chemical_formula_sum '[Li2 Ni2 P2 H2 O10]'
_cell_volume [172.8245]
_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 0.2539 0.6089 0.1792 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3240 0.6380 0.7623 1
H H4 2 0.3494 0.0751 0.3448 1
O O5 2 0.1137 0.6569 0.8785 1
O O6 2 0.1482 0.9542 0.2719 1
O O7 2 0.2881 0.7882 0.6056 1
O O8 2 0.3101 0.3369 0.6563 1
O O9 2 0.3632 0.2526 0.0669 1
] | 0.006 | 0.063 | 0.007 | 0.0651 |
MP | AlClO | data_[Al2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.1699]
_cell_length_b [3.6608]
_cell_length_c [8.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [AlClO]
_chemical_formula_sum '[Al2 Cl2 O2]'
_cell_volume [98.5836]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.5000 0.0979 1
Cl Cl1 2 0.0000 0.0000 0.7037 1
O O2 2 0.0000 0.0000 0.0457 1
] | 5.594 | 0.0 | 0.7014 | 0.0 |
MP | RbLa2Ti2NbO10 | data_[Rb1La2Ti2Nb1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8855]
_cell_length_b [3.8855]
_cell_length_c [15.4633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbLa2Ti2NbO10]
_chemical_formula_sum '[Rb1 La2 Ti2 Nb1 O10]'
_cell_volume [233.4540]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5089 1
La La1 1 0.5000 0.5000 0.1294 1
La La2 1 0.5000 0.5000 0.8434 1
Ti Ti3 1 0.0000 0.0000 0.7105 1
Ti Ti4 1 0.0000 0.0000 0.9976 1
Nb Nb5 1 0.0000 0.0000 0.2856 1
O O6 2 0.0000 0.5000 0.0079 1
O O7 2 0.0000 0.5000 0.2530 1
O O8 2 0.0000 0.5000 0.7471 1
O O9 1 0.0000 0.0000 0.1297 1
O O10 1 0.0000 0.0000 0.4015 1
O O11 1 0.0000 0.0000 0.6007 1
O O12 1 0.0000 0.0000 0.8768 1
] | 1.667 | 0.03 | 0.4157 | 0.0364 |
MP | Sm2(SeO3)3 | data_[Sm4Se6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [7.0764]
_cell_length_b [8.0223]
_cell_length_c [9.2182]
_cell_angle_alpha [70.2353]
_cell_angle_beta [75.9347]
_cell_angle_gamma [64.1216]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2(SeO3)3]
_chemical_formula_sum '[Sm4 Se6 O18]'
_cell_volume [440.2746]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2282 0.3113 0.1283 1
Sm Sm1 2 0.3728 0.6498 0.6763 1
Se Se2 2 0.1291 0.2195 0.5103 1
Se Se3 2 0.1909 0.7656 0.0354 1
Se Se4 2 0.4536 0.1760 0.7438 1
O O5 2 0.0307 0.6862 0.6419 1
O O6 2 0.0972 0.6565 0.9463 1
O O7 2 0.1716 0.9860 0.5851 1
O O8 2 0.3024 0.5607 0.1773 1
O O9 2 0.3210 0.3371 0.8568 1
O O10 2 0.3252 0.9815 0.1653 1
O O11 2 0.3588 0.2155 0.3830 1
O O12 2 0.3911 0.7856 0.8902 1
O O13 2 0.4600 0.6643 0.4072 1
] | 3.931 | 0.0 | 0.6135 | 0.0 |
MP | Tl3PO4 | data_[Tl6P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.8604]
_cell_length_b [8.8604]
_cell_length_c [5.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Tl3PO4]
_chemical_formula_sum '[Tl6 P2 O8]'
_cell_volume [354.7620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0894 0.3702 0.4983 1
P P1 2 0.3333 0.6667 0.9871 1
O O2 6 0.1436 0.5416 0.0815 1
O O3 2 0.3333 0.6667 0.6842 1
] | 2.641 | 0.0 | 0.5183 | 0.0 |
MP | AgPb4ClO4 | data_[Ag2Pb8Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.4561]
_cell_length_b [8.4561]
_cell_length_c [6.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [AgPb4ClO4]
_chemical_formula_sum '[Ag2 Pb8 Cl2 O8]'
_cell_volume [468.4643]
_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 0.0000 0.5000 0.0959 1
Pb Pb1 8 0.1439 0.8044 0.7761 1
Cl Cl2 2 0.0000 0.5000 0.4869 1
O O3 8 0.0897 0.2472 0.9287 1
] | 2.411 | 0.012 | 0.4972 | 0.0176 |
MP | LiTi2Mn3O10 | data_[Li1Ti2Mn3O10]
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 [5.0214]
_cell_length_b [5.0853]
_cell_length_c [7.9264]
_cell_angle_alpha [74.9406]
_cell_angle_beta [73.6072]
_cell_angle_gamma [81.9938]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2Mn3O10]
_chemical_formula_sum '[Li1 Ti2 Mn3 O10]'
_cell_volume [187.0341]
_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 0.6763 0.5006 0.4557 1
Ti Ti1 1 0.1241 0.9855 0.3170 1
Ti Ti2 1 0.8933 0.9920 0.6736 1
Mn Mn3 1 0.0096 0.5022 0.9970 1
Mn Mn4 1 0.3121 0.9941 0.8958 1
Mn Mn5 1 0.7046 0.0170 0.0942 1
O O6 1 0.0452 0.7856 0.1223 1
O O7 1 0.0923 0.2180 0.4691 1
O O8 1 0.1959 0.7571 0.7841 1
O O9 1 0.3637 0.2111 0.0531 1
O O10 1 0.4780 0.8172 0.3056 1
O O11 1 0.5479 0.1825 0.6852 1
O O12 1 0.6511 0.7939 0.9408 1
O O13 1 0.8186 0.2509 0.2113 1
O O14 1 0.9008 0.7685 0.5190 1
O O15 1 0.9691 0.2208 0.8735 1
] | 1.498 | 0.075 | 0.3934 | 0.0745 |
MP | Fe4O5F3 | data_[Fe8O10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.0484]
_cell_length_b [6.4136]
_cell_length_c [7.0276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe4O5F3]
_chemical_formula_sum '[Fe8 O10 F6]'
_cell_volume [272.6134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2571 0.0000 0.9905 1
Fe Fe1 2 0.0000 0.0000 0.4939 1
Fe Fe2 2 0.5000 0.0000 0.5293 1
O O3 8 0.2384 0.1940 0.4997 1
O O4 2 0.5000 0.0000 0.8120 1
F F5 2 0.0000 0.0000 0.1865 1
F F6 2 0.0000 0.0000 0.8049 1
F F7 2 0.5000 0.0000 0.1935 1
] | 0.095 | 0.102 | 0.0619 | 0.0943 |
MP | BaNb6O17 | data_[Ba2Nb12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8628]
_cell_length_b [8.8541]
_cell_length_c [21.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaNb6O17]
_chemical_formula_sum '[Ba2 Nb12 O34]'
_cell_volume [729.0457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Nb Nb1 8 0.0000 0.1931 0.3727 1
Nb Nb2 4 0.0000 0.5000 0.2401 1
O O3 8 0.0000 0.3342 0.5670 1
O O4 8 0.0000 0.3375 0.1518 1
O O5 8 0.0000 0.3412 0.2952 1
O O6 4 0.0000 0.0000 0.2882 1
O O7 4 0.0000 0.0000 0.4184 1
O O8 2 0.0000 0.5000 0.0000 1
] | 1.197 | 0.088 | 0.3486 | 0.0842 |
MP | Sr(BO2)2 | data_[Sr4B8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.0820]
_cell_length_b [4.3847]
_cell_length_c [6.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr(BO2)2]
_chemical_formula_sum '[Sr4 B8 O16]'
_cell_volume [357.8850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2355 0.2500 1
B B1 8 0.1940 0.3279 0.6243 1
O O2 8 0.0903 0.2359 0.5915 1
O O3 8 0.2116 0.3539 0.1461 1
] | 4.946 | 0.0 | 0.6704 | 0.0 |
MP | CaTi8Mn(PO4)12 | data_[Ca3Ti24Mn3P36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5659]
_cell_length_b [8.5659]
_cell_length_c [43.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTi8Mn(PO4)12]
_chemical_formula_sum '[Ca3 Ti24 Mn3 P36 O144]'
_cell_volume [2772.2378]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 0.0000 0.5000 1
Ti Ti1 6 0.0000 0.0000 0.0734 1
Ti Ti2 6 0.0000 0.0000 0.1804 1
Ti Ti3 6 0.0000 0.0000 0.3196 1
Ti Ti4 6 0.0000 0.0000 0.4259 1
Mn Mn5 3 0.0000 0.0000 0.0000 1
P P6 18 0.0039 0.7165 0.1259 1
P P7 18 0.0049 0.7163 0.6263 1
O O8 18 0.0007 0.1786 0.5427 1
O O9 18 0.0010 0.8114 0.5962 1
O O10 18 0.0013 0.1881 0.9041 1
O O11 18 0.0014 0.1765 0.0413 1
O O12 18 0.0481 0.8429 0.6536 1
O O13 18 0.0489 0.8422 0.1535 1
O O14 18 0.0550 0.8454 0.2954 1
O O15 18 0.0561 0.8464 0.7954 1
] | 2.654 | 0.003 | 0.5194 | 0.0058 |
MP | RbInSe2 | data_[Rb16In16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7620]
_cell_length_b [11.7569]
_cell_length_c [16.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbInSe2]
_chemical_formula_sum '[Rb16 In16 Se32]'
_cell_volume [2256.1282]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0350 0.1872 0.3900 1
Rb Rb1 8 0.2161 0.4376 0.1139 1
In In2 8 0.1018 0.1883 0.6602 1
In In3 8 0.1467 0.4368 0.8395 1
Se Se4 8 0.0475 0.3127 0.9394 1
Se Se5 8 0.2028 0.0623 0.5614 1
Se Se6 8 0.2363 0.1876 0.2501 1
Se Se7 4 0.0000 0.0490 0.7500 1
Se Se8 4 0.0000 0.4238 0.2500 1
] | 1.646 | 0.0 | 0.413 | 0.0 |
MP | Tl3In5Se8 | data_[Tl3In5Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P422]
_cell_length_a [8.2576]
_cell_length_b [8.2576]
_cell_length_c [6.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [89]
_chemical_formula_structural [Tl3In5Se8]
_chemical_formula_sum '[Tl3 In5 Se8]'
_cell_volume [474.7654]
_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 0.0000 0.0000 0.5000 1
Tl Tl1 1 0.5000 0.5000 0.0000 1
Tl Tl2 1 0.5000 0.5000 0.5000 1
In In3 2 0.0000 0.5000 0.0000 1
In In4 2 0.0000 0.5000 0.5000 1
In In5 1 0.0000 0.0000 0.0000 1
Se Se6 8 0.1714 0.3278 0.7505 1
] | 0.543 | 0.02 | 0.2164 | 0.0264 |
MP | Ca43Al16Pb13 | data_[Ca129Al48Pb39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.6231]
_cell_length_b [11.6231]
_cell_length_c [56.9398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca43Al16Pb13]
_chemical_formula_sum '[Ca129 Al48 Pb39]'
_cell_volume [6661.7816]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0000 0.3176 0.0000 1
Ca Ca1 18 0.0000 0.3346 0.5000 1
Ca Ca2 18 0.0110 0.5055 0.0612 1
Ca Ca3 18 0.0134 0.5067 0.5622 1
Ca Ca4 18 0.1055 0.8945 0.0525 1
Ca Ca5 18 0.1095 0.5548 0.2230 1
Ca Ca6 6 0.0000 0.0000 0.1851 1
Ca Ca7 6 0.0000 0.0000 0.2508 1
Ca Ca8 6 0.0000 0.0000 0.3146 1
Ca Ca9 3 -0.0000 -0.0000 0.5000 1
Al Al10 18 0.0774 0.1547 0.1348 1
Al Al11 18 0.0779 0.1557 0.6347 1
Al Al12 6 0.0000 0.0000 0.0957 1
Al Al13 6 0.0000 0.0000 0.4039 1
Pb Pb14 18 0.0412 0.5206 0.8800 1
Pb Pb15 18 0.0513 0.5256 0.3819 1
Pb Pb16 3 0.0000 0.0000 0.0000 1
] | 0.239 | 0.0 | 0.1231 | 0.0 |
MP | TiH12C2(NF)6 | data_[Ti2H24C4N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9730]
_cell_length_b [7.4465]
_cell_length_c [6.3103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiH12C2(NF)6]
_chemical_formula_sum '[Ti2 H24 C4 N12 F12]'
_cell_volume [555.7834]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.4336 0.5000 0.4185 1
H H1 4 0.0115 0.3822 0.6693 1
H H2 4 0.0790 0.1551 0.1504 1
H H3 4 0.1669 0.2262 0.6766 1
H H4 4 0.1933 0.2754 0.1437 1
H H5 4 0.2879 0.3386 0.6925 1
H H6 4 0.3506 0.1170 0.1371 1
C C7 2 0.1595 0.5000 0.6953 1
C C8 2 0.2066 0.0000 0.1356 1
N N9 4 0.1552 0.1552 0.1383 1
N N10 4 0.2116 0.3435 0.7024 1
N N11 2 0.0550 0.5000 0.6898 1
N N12 2 0.3072 0.0000 0.1230 1
F F13 4 0.4189 0.3193 0.6165 1
F F14 4 0.4503 0.3214 0.2204 1
F F15 2 0.0924 0.0000 0.5971 1
F F16 2 0.2751 0.5000 0.2439 1
] | 2.827 | 0.0 | 0.5342 | 0.0 |
MP | Ga2PbO4 | data_[Ga8Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.7063]
_cell_length_b [9.5150]
_cell_length_c [5.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ga2PbO4]
_chemical_formula_sum '[Ga8 Pb4 O16]'
_cell_volume [441.4848]
_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
[
Ga Ga0 8 0.0525 0.3275 0.9625 1
Pb Pb1 4 0.2500 0.4713 0.5011 1
O O2 8 0.0590 0.3169 0.3097 1
O O3 4 0.0000 0.0000 0.3234 1
O O4 4 0.2500 0.3087 0.8226 1
] | 3.446 | 0.0 | 0.5814 | 0.0 |
MP | Li2GePbS4 | data_[Li4Ge2Pb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.5705]
_cell_length_b [6.5705]
_cell_length_c [7.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2GePbS4]
_chemical_formula_sum '[Li4 Ge2 Pb2 S8]'
_cell_volume [341.4247]
_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
Ge Ge1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
S S3 8 0.1970 0.1970 0.3372 1
] | 2.265 | 0.0 | 0.483 | 0.0 |
MP | SmF3 | data_[Sm6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.0351]
_cell_length_b [7.0351]
_cell_length_c [6.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [SmF3]
_chemical_formula_sum '[Sm6 F18]'
_cell_volume [299.5835]
_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
[
Sm Sm0 6 0.0000 0.3322 0.2500 1
F F1 12 0.0000 0.3442 0.5829 1
F F2 4 0.3333 0.6667 0.7500 1
F F3 2 0.0000 0.0000 0.0000 1
] | 5.441 | 0.209 | 0.6944 | 0.1611 |
MP | NaBi3(BrO2)2 | data_[Na2Bi6Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6317]
_cell_length_b [5.6343]
_cell_length_c [12.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NaBi3(BrO2)2]
_chemical_formula_sum '[Na2 Bi6 Br4 O8]'
_cell_volume [406.6420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0000 0.6546 1
Bi Bi1 2 0.0000 0.0000 0.1616 1
Bi Bi2 2 0.0000 0.0000 0.8375 1
Bi Bi3 2 0.5000 0.0000 0.3381 1
Br Br4 2 0.0000 0.0000 0.5031 1
Br Br5 2 0.5000 0.0000 0.9976 1
O O6 8 0.2429 0.2426 0.2519 1
] | 2.221 | 0.0 | 0.4786 | 0.0 |
MP | V4Cd(SeO6)3 | data_[V8Cd2Se6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
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 [6.4138]
_cell_length_b [7.6264]
_cell_length_c [16.0269]
_cell_angle_alpha [101.2691]
_cell_angle_beta [98.9038]
_cell_angle_gamma [93.6294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V4Cd(SeO6)3]
_chemical_formula_sum '[V8 Cd2 Se6 O36]'
_cell_volume [756.0150]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1577 0.3793 0.5192 1
V V1 2 0.3282 0.2285 0.8348 1
V V2 2 0.4347 0.3554 0.0609 1
V V3 2 0.4609 0.5460 0.7096 1
Cd Cd4 2 0.3218 0.7930 0.4251 1
Se Se5 2 0.0032 0.4687 0.2283 1
Se Se6 2 0.1851 0.7232 0.0577 1
Se Se7 2 0.2067 0.0373 0.6292 1
O O8 2 0.0517 0.1797 0.5775 1
O O9 2 0.0541 0.3286 0.8001 1
O O10 2 0.1447 0.5392 0.6898 1
O O11 2 0.1458 0.6072 0.4962 1
O O12 2 0.1915 0.4988 0.0682 1
O O13 2 0.2011 0.9439 0.3100 1
O O14 2 0.2105 0.2555 0.4322 1
O O15 2 0.2113 0.0383 0.8400 1
O O16 2 0.2506 0.5468 0.2920 1
O O17 2 0.2974 0.7275 0.9654 1
O O18 2 0.3106 0.1699 0.0687 1
O O19 2 0.3667 0.1946 0.7134 1
O O20 2 0.3758 0.3671 0.9428 1
O O21 2 0.3776 0.8254 0.1445 1
O O22 2 0.3891 0.9941 0.5633 1
O O23 2 0.4138 0.4155 0.5935 1
O O24 2 0.4559 0.5300 0.8217 1
O O25 2 0.4832 0.2450 0.2899 1
] | 0.523 | 0.109 | 0.2112 | 0.0992 |
MP | LiCrO2 | data_[Li3Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9503]
_cell_length_b [2.9503]
_cell_length_c [14.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCrO2]
_chemical_formula_sum '[Li3 Cr3 O6]'
_cell_volume [110.3187]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2423 1
] | 3.116 | 0.0 | 0.5573 | 0.0 |
MP | Ca5Al2(SiN4)2 | data_[Ca20Al8Si8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.2950]
_cell_length_b [6.1778]
_cell_length_c [15.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca5Al2(SiN4)2]
_chemical_formula_sum '[Ca20 Al8 Si8 N32]'
_cell_volume [893.7628]
_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 0.1409 0.1260 0.5747 1
Ca Ca1 8 0.1982 0.1711 0.8960 1
Ca Ca2 4 0.0000 0.1347 0.2500 1
Al Al3 8 0.1452 0.4114 0.7365 1
Si Si4 8 0.0064 0.4053 0.4294 1
N N5 8 0.0196 0.4279 0.8386 1
N N6 8 0.0470 0.1391 0.4094 1
N N7 8 0.1409 0.4864 0.0054 1
N N8 8 0.2223 0.1346 0.7320 1
] | 2.795 | 0.0 | 0.5315 | 0.0 |
MP | TmZr6(PO4)9 | data_[Tm2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [P-3c1]
_cell_length_a [8.9423]
_cell_length_b [8.9423]
_cell_length_c [22.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [TmZr6(PO4)9]
_chemical_formula_sum '[Tm2 Zr12 P18 O72]'
_cell_volume [1584.6803]
_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
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1490 1
Zr Zr2 4 0.3333 0.6667 0.5283 1
Zr Zr3 4 0.3333 0.6667 0.8129 1
P P4 12 0.0536 0.3724 0.4213 1
P P5 6 0.0000 0.2922 0.7500 1
O O6 12 0.0083 0.1759 0.4226 1
O O7 12 0.0297 0.2045 0.6957 1
O O8 12 0.1162 0.4915 0.0748 1
O O9 12 0.1465 0.4604 0.3645 1
O O10 12 0.1594 0.4687 0.7596 1
O O11 12 0.1709 0.4540 0.4747 1
] | 3.714 | 0.012 | 0.5996 | 0.0176 |
MP | Li4V2C4SO16 | data_[Li32V16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [13.2196]
_cell_length_b [13.6113]
_cell_length_c [13.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Li4V2C4SO16]
_chemical_formula_sum '[Li32 V16 C32 S8 O128]'
_cell_volume [2461.0961]
_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 0.0000 0.0000 0.2136 1
Li Li1 8 0.0000 0.2127 0.0000 1
Li Li2 8 0.0594 0.2500 0.2500 1
Li Li3 8 0.2132 0.0000 0.0000 1
V V4 16 0.1258 0.1250 0.6236 1
C C5 16 0.0949 0.0917 0.4105 1
C C6 16 0.1507 0.1566 0.8403 1
S S7 4 0.0000 0.0000 0.0000 1
S S8 4 0.2500 0.2500 0.2500 1
O O9 16 0.0243 0.1019 0.3446 1
O O10 16 0.0655 0.0635 0.0633 1
O O11 16 0.0866 0.2273 0.8548 1
O O12 16 0.0996 0.3447 0.0185 1
O O13 16 0.1373 0.0963 0.7680 1
O O14 16 0.1575 0.0203 0.4060 1
O O15 16 0.1811 0.1883 0.1881 1
O O16 16 0.2254 0.1433 0.8991 1
] | 0.639 | 0.091 | 0.2402 | 0.0864 |
MP | Rb2GaAs2 | data_[Rb16Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2360]
_cell_length_b [14.9239]
_cell_length_c [11.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2GaAs2]
_chemical_formula_sum '[Rb16 Ga8 As16]'
_cell_volume [1443.7409]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0135 0.1291 0.0356 1
Rb Rb1 4 0.2051 0.1136 0.5230 1
Rb Rb2 4 0.4092 0.6306 0.0934 1
Rb Rb3 4 0.4924 0.1171 0.9306 1
Ga Ga4 4 0.0011 0.0583 0.7433 1
Ga Ga5 4 0.1435 0.7163 0.2573 1
As As6 4 0.1065 0.2113 0.7717 1
As As7 4 0.2028 0.5549 0.2603 1
As As8 4 0.2702 0.5353 0.7790 1
As As9 4 0.3725 0.6904 0.7875 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | CaMnZnAs2H3O10 | data_[Ca4Mn4Zn4As8H12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5786]
_cell_length_b [7.4657]
_cell_length_c [20.0623]
_cell_angle_alpha [86.7360]
_cell_angle_beta [87.5868]
_cell_angle_gamma [68.6534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMnZnAs2H3O10]
_chemical_formula_sum '[Ca4 Mn4 Zn4 As8 H12 O40]'
_cell_volume [776.7618]
_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 1 0.0024 0.9967 0.0004 1
Ca Ca1 1 0.2506 0.2511 0.7497 1
Ca Ca2 1 0.5006 0.5017 0.4997 1
Ca Ca3 1 0.7532 0.7470 0.2505 1
Mn Mn4 1 0.0046 0.0029 0.4995 1
Mn Mn5 1 0.2558 0.2480 0.2508 1
Mn Mn6 1 0.5068 0.4984 0.0009 1
Mn Mn7 1 0.7557 0.7538 0.7496 1
Zn Zn8 1 0.1281 0.6309 0.8724 1
Zn Zn9 1 0.3765 0.8878 0.6214 1
Zn Zn10 1 0.6290 0.1319 0.3723 1
Zn Zn11 1 0.8805 0.3749 0.1232 1
As As12 1 0.0267 0.3954 0.3985 1
As As13 1 0.2288 0.8545 0.3511 1
As As14 1 0.2775 0.6424 0.1496 1
As As15 1 0.4845 0.0952 0.1034 1
As As16 1 0.5197 0.9026 0.8972 1
As As17 1 0.7346 0.3478 0.8527 1
As As18 1 0.7699 0.1549 0.6462 1
As As19 1 0.9784 0.6075 0.6003 1
H H20 1 0.0081 0.0527 0.2018 1
H H21 1 0.0383 0.4846 0.9939 1
H H22 1 0.2462 0.1896 0.5447 1
H H23 1 0.2614 0.3023 0.9504 1
H H24 1 0.2889 0.7365 0.7428 1
H H25 1 0.4969 0.4370 0.2956 1
H H26 1 0.5117 0.5538 0.6997 1
H H27 1 0.5352 0.9876 0.4928 1
H H28 1 0.7446 0.6861 0.0475 1
H H29 1 0.7578 0.8047 0.4509 1
H H30 1 0.7852 0.2352 0.2440 1
H H31 1 0.9942 0.9385 0.7968 1
O O32 1 0.0114 0.4309 0.3116 1
O O33 1 0.0482 0.7994 0.7837 1
O O34 1 0.0635 0.8386 0.1854 1
O O35 1 0.0812 0.0934 0.6717 1
O O36 1 0.0982 0.7889 0.5742 1
O O37 1 0.1537 0.4630 0.1761 1
O O38 1 0.1722 0.1559 0.0784 1
O O39 1 0.1914 0.4122 0.5644 1
O O40 1 0.2083 0.4447 0.9639 1
O O41 1 0.2411 0.8172 0.4380 1
O O42 1 0.2623 0.6785 0.0623 1
O O43 1 0.2970 0.0511 0.5331 1
O O44 1 0.3102 0.0984 0.9347 1
O O45 1 0.3378 0.3397 0.4226 1
O O46 1 0.3482 0.0369 0.3259 1
O O47 1 0.3912 0.7277 0.9218 1
O O48 1 0.4215 0.4074 0.8286 1
O O49 1 0.4400 0.6607 0.3139 1
O O50 1 0.4585 0.6965 0.7129 1
O O51 1 0.4895 0.0574 0.1905 1
O O52 1 0.5126 0.9388 0.8098 1
O O53 1 0.5479 0.2981 0.2843 1
O O54 1 0.5619 0.3492 0.6850 1
O O55 1 0.5895 0.5879 0.1725 1
O O56 1 0.6066 0.2742 0.0803 1
O O57 1 0.6420 0.9792 0.6704 1
O O58 1 0.6656 0.6617 0.5777 1
O O59 1 0.6920 0.9021 0.0646 1
O O60 1 0.7067 0.9457 0.4630 1
O O61 1 0.7404 0.3097 0.9401 1
O O62 1 0.7623 0.1905 0.5592 1
O O63 1 0.7989 0.5467 0.0347 1
O O64 1 0.8143 0.5901 0.4356 1
O O65 1 0.8319 0.8421 0.9215 1
O O66 1 0.8570 0.5260 0.8288 1
O O67 1 0.9039 0.2149 0.4245 1
O O68 1 0.9167 0.9102 0.3274 1
O O69 1 0.9436 0.1532 0.8150 1
O O70 1 0.9571 0.1933 0.2141 1
O O71 1 0.9919 0.5701 0.6875 1
] | 1.19 | 0.012 | 0.3474 | 0.0176 |
MP | TeI2 | data_[Te2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.8623]
_cell_length_b [8.8623]
_cell_length_c [4.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [TeI2]
_chemical_formula_sum '[Te2 I4]'
_cell_volume [328.0087]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
I I1 4 0.1723 0.8277 0.5000 1
] | 0.736 | 0.069 | 0.2623 | 0.0698 |
MP | RbBi(MoO4)2 | data_[Rb4Bi4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8186]
_cell_length_b [12.3127]
_cell_length_c [5.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBi(MoO4)2]
_chemical_formula_sum '[Rb4 Bi4 Mo8 O32]'
_cell_volume [782.0709]
_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 0.3784 0.6245 0.0167 1
Bi Bi1 4 0.1207 0.1243 0.5090 1
Mo Mo2 4 0.1126 0.6131 0.5234 1
Mo Mo3 4 0.3419 0.1458 0.0042 1
O O4 4 0.0011 0.6960 0.6554 1
O O5 4 0.0508 0.5403 0.2516 1
O O6 4 0.1762 0.5249 0.7590 1
O O7 4 0.2220 0.6957 0.4224 1
O O8 4 0.2222 0.2099 0.1843 1
O O9 4 0.2695 0.0644 0.7577 1
O O10 4 0.4186 0.0515 0.1845 1
O O11 4 0.4397 0.2264 0.8424 1
] | 3.081 | 0.0 | 0.5546 | 0.0 |
MP | SnSe | data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2895]
_cell_length_b [12.0121]
_cell_length_c [4.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [221.6115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1272 0.2500 1
Se Se1 4 0.0000 0.3554 0.2500 1
] | 0.704 | 0.024 | 0.2552 | 0.0305 |
MP | Mn3Cr2(SiO4)3 | data_[Mn24Cr16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Ia-3d]
_cell_length_a [11.9361]
_cell_length_b [11.9361]
_cell_length_c [11.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Cr2(SiO4)3]
_chemical_formula_sum '[Mn24 Cr16 Si24 O96]'
_cell_volume [1700.5360]
_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
[
Mn Mn0 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0358 0.0509 0.6564 1
] | 2.923 | 0.029 | 0.5421 | 0.0354 |
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