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 | Ca5Hf2N6 | data_[Ca20Hf8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9913]
_cell_length_b [6.0853]
_cell_length_c [14.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Hf2N6]
_chemical_formula_sum '[Ca20 Hf8 N24]'
_cell_volume [977.2133]
_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 0.1061 0.2674 0.0394 1
Ca Ca1 8 0.1464 0.0551 0.7172 1
Ca Ca2 4 0.0000 0.4102 0.2500 1
Hf Hf3 8 0.2023 0.1614 0.4125 1
N N4 8 0.0312 0.1137 0.3573 1
N N5 8 0.1776 0.4463 0.6797 1
N N6 8 0.2496 0.4788 0.4593 1
] | 1.375 | 0.218 | 0.3759 | 0.1661 |
MP | K3GdCl6 | data_[K12Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2832]
_cell_length_b [11.2832]
_cell_length_c [11.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3GdCl6]
_chemical_formula_sum '[K12 Gd4 Cl24]'
_cell_volume [1436.4565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2358 1
] | 3.184 | 0.07 | 0.5624 | 0.0706 |
MP | Ta2WO8 | data_[Ta16W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pc]
_cell_length_a [3.8843]
_cell_length_b [18.1184]
_cell_length_c [16.9464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ta2WO8]
_chemical_formula_sum '[Ta16 W8 O64]'
_cell_volume [1192.6476]
_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
[
Ta Ta0 2 0.0010 0.0524 0.6305 1
Ta Ta1 2 0.0064 0.1559 0.4411 1
Ta Ta2 2 0.0067 0.1533 0.0609 1
Ta Ta3 2 0.0080 0.4063 0.7507 1
Ta Ta4 2 0.9822 0.2229 0.7482 1
Ta Ta5 2 0.9991 0.0953 0.2495 1
Ta Ta6 2 0.9994 0.4503 0.3678 1
Ta Ta7 2 0.9998 0.4494 0.1312 1
W W8 2 0.0462 0.2770 0.2506 1
W W9 2 0.9691 0.0502 0.8676 1
W W10 2 0.9699 0.3432 0.5599 1
W W11 2 0.9700 0.3415 0.9404 1
O O12 2 0.0003 0.4114 0.4779 1
O O13 2 0.0005 0.2537 0.5056 1
O O14 2 0.0006 0.2527 0.9951 1
O O15 2 0.0011 0.4113 0.0222 1
O O16 2 0.0012 0.0193 0.7523 1
O O17 2 0.0012 0.4389 0.6310 1
O O18 2 0.0013 0.4392 0.8698 1
O O19 2 0.0017 0.0634 0.1309 1
O O20 2 0.0024 0.4784 0.2503 1
O O21 2 0.0032 0.0841 0.5219 1
O O22 2 0.0035 0.0610 0.3697 1
O O23 2 0.0045 0.1894 0.3228 1
O O24 2 0.0052 0.1915 0.1743 1
O O25 2 0.0069 0.0803 0.9744 1
O O26 2 0.0070 0.3462 0.1696 1
O O27 2 0.0073 0.3456 0.3315 1
O O28 2 0.4922 0.3427 0.5650 1
O O29 2 0.4922 0.3424 0.9364 1
O O30 2 0.4928 0.2269 0.7550 1
O O31 2 0.4936 0.0455 0.8691 1
O O32 2 0.5003 0.0441 0.6312 1
O O33 2 0.5022 0.4499 0.3732 1
O O34 2 0.5024 0.4506 0.1274 1
O O35 2 0.5026 0.0975 0.2502 1
O O36 2 0.5027 0.4035 0.7502 1
O O37 2 0.5041 0.1673 0.4384 1
O O38 2 0.5051 0.1635 0.0563 1
O O39 2 0.5184 0.2731 0.2502 1
O O40 2 0.9924 0.1527 0.6661 1
O O41 2 0.9956 0.1471 0.8319 1
O O42 2 0.9986 0.3118 0.6742 1
O O43 2 0.9989 0.3122 0.8275 1
] | 1.939 | 0.01 | 0.4483 | 0.0152 |
MP | BaCu2Ge2O7 | data_[Ba4Cu8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1623]
_cell_length_b [13.3656]
_cell_length_c [7.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCu2Ge2O7]
_chemical_formula_sum '[Ba4 Cu8 Ge8 O28]'
_cell_volume [690.0237]
_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 0.0240 0.7500 0.0497 1
Cu Cu1 8 0.2145 0.0058 0.7982 1
Ge Ge2 8 0.0118 0.6284 0.5275 1
O O3 8 0.0779 0.6154 0.7616 1
O O4 8 0.1782 0.0452 0.5350 1
O O5 8 0.1891 0.6359 0.3555 1
O O6 4 0.1010 0.2500 0.4938 1
] | 0.214 | 0.01 | 0.1137 | 0.0152 |
MP | LiUO3 | data_[Li6U6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.4806]
_cell_length_b [5.4806]
_cell_length_c [15.0569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiUO3]
_chemical_formula_sum '[Li6 U6 O18]'
_cell_volume [391.6769]
_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 6 0.0000 0.0000 0.4651 1
U U1 6 0.0000 0.0000 0.2382 1
O O2 18 0.0105 0.3630 0.4922 1
] | 0.443 | 0.0 | 0.1892 | 0.0 |
MP | Na2CoP4(H2O3)6 | data_[Na4Co2P8H24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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/m]
_cell_length_a [8.1054]
_cell_length_b [11.5817]
_cell_length_c [9.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoP4(H2O3)6]
_chemical_formula_sum '[Na4 Co2 P8 H24 O36]'
_cell_volume [788.6448]
_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 0.0132 0.7500 0.5504 1
Na Na1 2 0.2430 0.2500 0.9075 1
Co Co2 2 0.4714 0.7500 0.7360 1
P P3 4 0.2984 0.0100 0.6473 1
P P4 4 0.3093 0.0024 0.1689 1
H H5 4 0.1153 0.6818 0.2963 1
H H6 4 0.1708 0.0197 0.3353 1
H H7 4 0.2549 0.0061 0.8757 1
H H8 4 0.3771 0.6804 0.9767 1
H H9 4 0.4110 0.1831 0.4860 1
H H10 2 0.1020 0.2500 0.1678 1
H H11 2 0.1047 0.7500 0.8897 1
O O12 4 0.1640 0.5293 0.2383 1
O O13 4 0.2026 0.0802 0.4977 1
O O14 4 0.2515 0.0632 0.7866 1
O O15 4 0.2747 0.5682 0.0195 1
O O16 4 0.2790 0.6198 0.6395 1
O O17 4 0.3231 0.1315 0.1495 1
O O18 4 0.4917 0.5429 0.3086 1
O O19 2 0.0046 0.2500 0.2053 1
O O20 2 0.0438 0.7500 0.2976 1
O O21 2 0.4323 0.7500 0.9482 1
O O22 2 0.4769 0.2500 0.4697 1
] | 2.861 | 0.04 | 0.537 | 0.0456 |
MP | Sr(IO3)2 | data_[Sr2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1967]
_cell_length_b [5.4476]
_cell_length_c [10.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr(IO3)2]
_chemical_formula_sum '[Sr2 I4 O12]'
_cell_volume [358.0767]
_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 0.2244 0.0967 0.7421 1
I I1 2 0.2701 0.4864 0.0727 1
I I2 2 0.2752 0.9945 0.3953 1
O O3 2 0.0150 0.3382 0.1144 1
O O4 2 0.1327 0.8118 0.2760 1
O O5 2 0.1473 0.8835 0.5390 1
O O6 2 0.3536 0.3060 0.9360 1
O O7 2 0.4481 0.3535 0.1933 1
O O8 2 0.4639 0.3386 0.5957 1
] | 3.861 | 0.029 | 0.6091 | 0.0354 |
MP | La2SeO2 | data_[La2Se1O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0988]
_cell_length_b [4.0988]
_cell_length_c [7.1871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2SeO2]
_chemical_formula_sum '[La2 Se1 O2]'
_cell_volume [104.5653]
_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
[
La La0 2 0.3333 0.6667 0.2885 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6239 1
] | 2.407 | 0.0 | 0.4968 | 0.0 |
MP | Rb2(ReS2)3 | data_[Rb16Re24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1625]
_cell_length_b [9.9629]
_cell_length_c [12.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2(ReS2)3]
_chemical_formula_sum '[Rb16 Re24 S48]'
_cell_volume [2082.6328]
_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 8 0.1153 0.2517 0.0194 1
Rb Rb1 4 0.0000 0.2137 0.7500 1
Rb Rb2 4 0.0000 0.3816 0.2500 1
Re Re3 8 0.1573 0.1545 0.4781 1
Re Re4 8 0.2095 0.3288 0.6268 1
Re Re5 8 0.2096 0.3914 0.4138 1
S S6 8 0.0318 0.0344 0.4303 1
S S7 8 0.0898 0.3651 0.5177 1
S S8 8 0.1523 0.4249 0.7970 1
S S9 8 0.1660 0.2170 0.2869 1
S S10 8 0.1661 0.1027 0.6712 1
S S11 8 0.2397 0.0371 0.9404 1
] | 1.427 | 0.0 | 0.3834 | 0.0 |
MP | Na4Al3Si3IO12 | data_[Na8Al6Si6I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.1092]
_cell_length_b [9.1092]
_cell_length_c [9.1092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Na4Al3Si3IO12]
_chemical_formula_sum '[Na8 Al6 Si6 I2 O24]'
_cell_volume [755.8646]
_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 8 0.1995 0.1995 0.1995 1
Al Al1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
I I3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0499 0.3577 0.6520 1
] | 4.151 | 0.0 | 0.6269 | 0.0 |
MP | SiC | data_[Si51C51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0921]
_cell_length_b [3.0921]
_cell_length_c [129.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si51 C51]'
_cell_volume [1068.6464]
_cell_formula_units_Z [51]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.0000 0.0784 1
Si Si1 3 0.0000 0.0000 0.1569 1
Si Si2 3 0.0000 0.0000 0.2353 1
Si Si3 3 0.0000 0.0000 0.3137 1
Si Si4 3 0.0000 0.0000 0.3529 1
Si Si5 3 0.0000 0.0000 0.3921 1
Si Si6 3 0.0000 0.0000 0.4314 1
Si Si7 3 0.0000 0.0000 0.4707 1
Si Si8 3 0.0000 0.0000 0.5099 1
Si Si9 3 0.0000 0.0000 0.5491 1
Si Si10 3 0.0000 0.0000 0.5882 1
Si Si11 3 0.0000 0.0000 0.6274 1
Si Si12 3 0.0000 0.0000 0.7058 1
Si Si13 3 0.0000 0.0000 0.7844 1
Si Si14 3 0.0000 0.0000 0.8628 1
Si Si15 3 0.0000 0.0000 0.9410 1
Si Si16 3 0.0000 0.0000 0.9999 1
C C17 3 0.0000 0.0000 0.0636 1
C C18 3 0.0000 0.0000 0.1422 1
C C19 3 0.0000 0.0000 0.2206 1
C C20 3 0.0000 0.0000 0.2989 1
C C21 3 0.0000 0.0000 0.3382 1
C C22 3 0.0000 0.0000 0.3774 1
C C23 3 0.0000 0.0000 0.4167 1
C C24 3 0.0000 0.0000 0.4559 1
C C25 3 0.0000 0.0000 0.4952 1
C C26 3 0.0000 0.0000 0.5344 1
C C27 3 0.0000 0.0000 0.5735 1
C C28 3 0.0000 0.0000 0.6126 1
C C29 3 0.0000 0.0000 0.6910 1
C C30 3 0.0000 0.0000 0.7696 1
C C31 3 0.0000 0.0000 0.8480 1
C C32 3 0.0000 0.0000 0.9263 1
C C33 3 0.0000 0.0000 0.9852 1
] | 2.004 | 0.0 | 0.4556 | 0.0 |
MP | Sr3LaNb3O12 | data_[Sr9La3Nb9O36]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7320]
_cell_length_b [5.7320]
_cell_length_c [27.6893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr3LaNb3O12]
_chemical_formula_sum '[Sr9 La3 Nb9 O36]'
_cell_volume [787.8616]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.1407 1
Sr Sr1 3 0.0000 0.0000 0.7146 1
Sr Sr2 3 0.0000 0.0000 0.8590 1
La La3 3 0.0000 0.0000 0.2853 1
Nb Nb4 3 0.0000 0.0000 0.0013 1
Nb Nb5 3 0.0000 0.0000 0.4245 1
Nb Nb6 3 0.0000 0.0000 0.5765 1
O O7 9 0.0001 0.4305 0.2925 1
O O8 9 0.0013 0.4345 0.1212 1
O O9 9 0.0062 0.5677 0.8808 1
O O10 9 0.1157 0.7792 0.0382 1
] | 3.114 | 0.013 | 0.5571 | 0.0188 |
MP | Ca3B6(H4O5)4 | data_[Ca12B24H64O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1962]
_cell_length_b [9.5968]
_cell_length_c [13.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3B6(H4O5)4]
_chemical_formula_sum '[Ca12 B24 H64 O80]'
_cell_volume [1511.0615]
_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 0.1616 0.5910 0.4305 1
Ca Ca1 4 0.0000 0.2487 0.2500 1
B B2 8 0.0934 0.5243 0.6578 1
B B3 8 0.2391 0.1621 0.8320 1
B B4 8 0.2440 0.3497 0.3434 1
H H5 8 0.0248 0.3653 0.4821 1
H H6 8 0.0451 0.0386 0.4356 1
H H7 8 0.0764 0.0329 0.6573 1
H H8 8 0.0939 0.0899 0.8420 1
H H9 8 0.0961 0.6973 0.1664 1
H H10 8 0.1416 0.1698 0.1284 1
H H11 8 0.1950 0.1539 0.4872 1
H H12 8 0.2465 0.1274 0.3560 1
O O13 8 0.0100 0.3807 0.4049 1
O O14 8 0.0183 0.0427 0.1433 1
O O15 8 0.0417 0.3830 0.6318 1
O O16 8 0.1406 0.5607 0.7782 1
O O17 8 0.1542 0.1608 0.8739 1
O O18 8 0.1813 0.4591 0.1212 1
O O19 8 0.1817 0.1602 0.7086 1
O O20 8 0.1912 0.0896 0.5416 1
O O21 8 0.1995 0.2089 0.3548 1
O O22 8 0.2027 0.2050 0.1147 1
] | 5.41 | 0.01 | 0.6929 | 0.0152 |
MP | Ca2AsAu | data_[Ca8As4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2771]
_cell_length_b [7.2771]
_cell_length_c [7.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2AsAu]
_chemical_formula_sum '[Ca8 As4 Au4]'
_cell_volume [385.3681]
_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 0.2500 0.2500 0.2500 1
As As1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
] | 0.198 | 0.04 | 0.1074 | 0.0456 |
MP | Nd12Si5Se28 | data_[Nd12Si5Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.6135]
_cell_length_b [12.1330]
_cell_length_c [12.2114]
_cell_angle_alpha [119.7471]
_cell_angle_beta [115.7546]
_cell_angle_gamma [90.0064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd12Si5Se28]
_chemical_formula_sum '[Nd12 Si5 Se28]'
_cell_volume [1181.9578]
_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 0.1243 0.5358 0.7770 1
Nd Nd1 1 0.1359 0.0205 0.7705 1
Nd Nd2 1 0.2233 0.8218 0.3458 1
Nd Nd3 1 0.2297 0.3179 0.3675 1
Nd Nd4 1 0.3491 0.9443 0.1262 1
Nd Nd5 1 0.3632 0.4662 0.1323 1
Nd Nd6 1 0.6335 0.0674 0.8652 1
Nd Nd7 1 0.6543 0.5863 0.8760 1
Nd Nd8 1 0.7660 0.2182 0.6343 1
Nd Nd9 1 0.7793 0.7071 0.6522 1
Nd Nd10 1 0.8713 0.9911 0.2191 1
Nd Nd11 1 0.8720 0.5189 0.2365 1
Si Si12 1 0.3333 0.6797 0.6661 1
Si Si13 1 0.3333 0.1815 0.6668 1
Si Si14 1 0.6654 0.7682 0.3360 1
Si Si15 1 0.6675 0.2650 0.3301 1
Si Si16 1 0.9992 0.2805 0.9997 1
Se Se17 1 0.0836 0.3151 0.8466 1
Se Se18 1 0.0951 0.8190 0.8357 1
Se Se19 1 0.1045 0.5325 0.5200 1
Se Se20 1 0.1052 0.0362 0.5234 1
Se Se21 1 0.1527 0.5098 0.2372 1
Se Se22 1 0.1648 0.0308 0.2590 1
Se Se23 1 0.2279 0.2133 0.0866 1
Se Se24 1 0.2603 0.6938 0.0931 1
Se Se25 1 0.3275 0.8610 0.6536 1
Se Se26 1 0.3391 0.3747 0.6795 1
Se Se27 1 0.4164 0.2219 0.8962 1
Se Se28 1 0.4167 0.7196 0.8939 1
Se Se29 1 0.4765 0.5633 0.5808 1
Se Se30 1 0.4808 0.0671 0.5860 1
Se Se31 1 0.5132 0.2268 0.4022 1
Se Se32 1 0.5272 0.7389 0.4270 1
Se Se33 1 0.5818 0.0756 0.1033 1
Se Se34 1 0.5870 0.5801 0.1065 1
Se Se35 1 0.6666 0.4534 0.3327 1
Se Se36 1 0.6670 0.9537 0.3336 1
Se Se37 1 0.7413 0.8538 0.9050 1
Se Se38 1 0.7635 0.3495 0.9167 1
Se Se39 1 0.8324 0.5154 0.7380 1
Se Se40 1 0.8573 0.0566 0.7719 1
Se Se41 1 0.8913 0.7701 0.4893 1
Se Se42 1 0.8975 0.2604 0.4695 1
Se Se43 1 0.9087 0.7317 0.1677 1
Se Se44 1 0.9138 0.2414 0.1436 1
] | 0.925 | 0.007 | 0.3009 | 0.0115 |
MP | P(HO)4 | data_[P8H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pccn]
_cell_length_a [6.7042]
_cell_length_b [11.7224]
_cell_length_c [9.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [P(HO)4]
_chemical_formula_sum '[P8 H32 O32]'
_cell_volume [752.1540]
_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
[
P P0 8 0.0869 0.2366 0.2103 1
H H1 8 0.0047 0.2336 0.9339 1
H H2 8 0.1285 0.6029 0.9020 1
H H3 8 0.1472 0.5595 0.3452 1
H H4 8 0.1527 0.0254 0.3215 1
O O5 8 0.0003 0.7074 0.9209 1
O O6 8 0.0054 0.1931 0.8388 1
O O7 8 0.0469 0.1084 0.2225 1
O O8 8 0.2204 0.5321 0.8883 1
] | 5.923 | 0.021 | 0.7158 | 0.0275 |
MP | Si60Te13P32Se3 | data_[Si60Te13P32Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [10.0182]
_cell_length_b [10.0185]
_cell_length_c [20.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Si60Te13P32Se3]
_chemical_formula_sum '[Si60 Te13 P32 Se3]'
_cell_volume [2010.9937]
_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
[
Si Si0 8 0.3082 0.1167 0.2500 1
Si Si1 4 0.0000 0.3082 0.1916 1
Si Si2 4 0.0000 0.3083 0.3084 1
Si Si3 4 0.1167 0.0000 0.0959 1
Si Si4 4 0.1168 0.0000 0.4042 1
Si Si5 4 0.1911 0.5000 0.0585 1
Si Si6 4 0.1917 0.5000 0.4416 1
Si Si7 4 0.3831 0.1911 0.0000 1
Si Si8 4 0.3832 0.1917 0.5000 1
Si Si9 4 0.5000 0.2498 0.2501 1
Si Si10 4 0.5000 0.3831 0.1545 1
Si Si11 4 0.5000 0.3832 0.3459 1
Si Si12 2 0.0000 0.5000 0.1252 1
Si Si13 2 0.0000 0.5000 0.3750 1
Si Si14 2 0.2496 0.0000 0.0000 1
Si Si15 2 0.2500 0.0000 0.5000 1
Te Te16 4 0.2500 0.5000 0.2500 1
Te Te17 2 0.0000 0.2500 0.5000 1
Te Te18 2 0.0000 0.2500 0.0000 1
Te Te19 2 0.5000 0.0000 0.1250 1
Te Te20 2 0.5000 0.0000 0.3750 1
Te Te21 1 0.5000 0.5000 0.0000 1
P P22 8 0.1838 0.1838 0.1581 1
P P23 8 0.1840 0.1840 0.3420 1
P P24 8 0.3156 0.3156 0.0922 1
P P25 8 0.3159 0.3159 0.4080 1
Se Se26 2 0.0000 0.0000 0.2501 1
Se Se27 1 0.5000 0.5000 0.5000 1
] | 0.928 | 0.06 | 0.3015 | 0.0626 |
MP | Li5Ti4Co3O16 | data_[Li10Ti8Co6O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3162]
_cell_length_b [8.4240]
_cell_length_c [8.4353]
_cell_angle_alpha [90.4415]
_cell_angle_beta [90.2481]
_cell_angle_gamma [90.0343]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Ti4Co3O16]
_chemical_formula_sum '[Li10 Ti8 Co6 O32]'
_cell_volume [590.9144]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1191 0.1379 0.6167 1
Li Li1 1 0.1200 0.8715 0.3728 1
Li Li2 1 0.1279 0.6238 0.1338 1
Li Li3 1 0.1289 0.3784 0.8667 1
Li Li4 1 0.3598 0.3776 0.6194 1
Li Li5 1 0.3608 0.6204 0.3798 1
Li Li6 1 0.6237 0.8744 0.8737 1
Li Li7 1 0.7539 0.7497 0.2569 1
Li Li8 1 0.7559 0.2495 0.7507 1
Li Li9 1 0.8849 0.1218 0.3821 1
Ti Ti10 1 0.3749 0.8616 0.1350 1
Ti Ti11 1 0.3796 0.1310 0.8580 1
Ti Ti12 1 0.6118 0.6241 0.6210 1
Ti Ti13 1 0.6188 0.3769 0.3875 1
Ti Ti14 1 0.6330 0.1114 0.1202 1
Ti Ti15 1 0.8769 0.8967 0.6042 1
Ti Ti16 1 0.8773 0.6200 0.8816 1
Ti Ti17 1 0.8893 0.3843 0.1236 1
Co Co18 1 0.0064 0.9980 0.9965 1
Co Co19 1 0.2447 0.7540 0.7548 1
Co Co20 1 0.2531 0.2492 0.2492 1
Co Co21 1 0.4965 0.4962 0.9980 1
Co Co22 1 0.5017 0.9970 0.4955 1
Co Co23 1 0.9982 0.5002 0.5003 1
O O24 1 0.1144 0.3710 0.1313 1
O O25 1 0.1153 0.6290 0.8696 1
O O26 1 0.1172 0.3801 0.6205 1
O O27 1 0.1182 0.6186 0.3802 1
O O28 1 0.1199 0.8682 0.6304 1
O O29 1 0.1357 0.8811 0.1211 1
O O30 1 0.1360 0.1211 0.8823 1
O O31 1 0.1368 0.1317 0.3700 1
O O32 1 0.3686 0.8862 0.8864 1
O O33 1 0.3745 0.8780 0.3559 1
O O34 1 0.3773 0.3576 0.8783 1
O O35 1 0.3809 0.1179 0.6407 1
O O36 1 0.3816 0.6404 0.1193 1
O O37 1 0.3831 0.1161 0.1166 1
O O38 1 0.3857 0.6346 0.6369 1
O O39 1 0.3877 0.3713 0.3673 1
O O40 1 0.6044 0.1198 0.8960 1
O O41 1 0.6069 0.8927 0.1223 1
O O42 1 0.6158 0.6051 0.3959 1
O O43 1 0.6194 0.3917 0.6080 1
O O44 1 0.6197 0.1355 0.3596 1
O O45 1 0.6340 0.8625 0.6217 1
O O46 1 0.6362 0.3636 0.1340 1
O O47 1 0.6382 0.6219 0.8638 1
O O48 1 0.8602 0.3763 0.3605 1
O O49 1 0.8612 0.6314 0.6403 1
O O50 1 0.8655 0.1330 0.1146 1
O O51 1 0.8796 0.6089 0.1085 1
O O52 1 0.8807 0.8650 0.8772 1
O O53 1 0.8810 0.1066 0.6232 1
O O54 1 0.8832 0.3952 0.8956 1
O O55 1 0.8840 0.8819 0.3939 1
] | 0.36 | 0.111 | 0.1643 | 0.1005 |
MP | Li2NiSnO4 | data_[Li2Ni1Sn1O4]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2295]
_cell_length_b [3.0936]
_cell_length_c [5.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2NiSnO4]
_chemical_formula_sum '[Li2 Ni1 Sn1 O4]'
_cell_volume [80.8060]
_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 0.5000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ni Ni2 1 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
O O4 2 0.2285 0.0000 0.2479 1
O O5 2 0.2388 0.5000 0.7399 1
] | 2.445 | 0.012 | 0.5004 | 0.0176 |
MP | NaP | data_[Na8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6696]
_cell_length_b [6.0644]
_cell_length_c [10.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaP]
_chemical_formula_sum '[Na8 P8]'
_cell_volume [349.2660]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1158 0.6147 0.4179 1
Na Na1 4 0.1548 0.8360 0.7845 1
P P2 4 0.1129 0.0579 0.5346 1
P P3 4 0.1526 0.6791 0.1156 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | KSm(WO4)2 | data_[K4Sm4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2892]
_cell_length_b [10.8689]
_cell_length_c [7.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSm(WO4)2]
_chemical_formula_sum '[K4 Sm4 W8 O32]'
_cell_volume [687.5809]
_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 0.1886 0.5000 0.5265 1
Sm Sm1 4 0.0000 0.3006 0.0000 1
W W2 4 0.0000 0.1621 0.5000 1
W W3 4 0.2053 0.0000 0.9450 1
O O4 8 0.0458 0.2625 0.3505 1
O O5 8 0.1662 0.1284 0.0640 1
O O6 8 0.2224 0.1268 0.7410 1
O O7 4 0.0168 0.0000 0.3443 1
O O8 4 0.0710 0.5000 0.8888 1
] | 3.823 | 0.002 | 0.6067 | 0.0042 |
MP | K3Ce2(NO3)9 | data_[K12Ce8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.6726]
_cell_length_b [13.6726]
_cell_length_c [13.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [K3Ce2(NO3)9]
_chemical_formula_sum '[K12 Ce8 N36 O108]'
_cell_volume [2555.9423]
_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 12 0.0625 0.1250 0.8125 1
Ce Ce1 8 0.0491 0.9509 0.4509 1
N N2 24 0.0875 0.3608 0.8994 1
N N3 12 0.0127 0.7373 0.3750 1
O O4 24 0.0031 0.3245 0.9172 1
O O5 24 0.0086 0.1540 0.1571 1
O O6 24 0.0553 0.6100 0.0602 1
O O7 24 0.0714 0.3951 0.4090 1
O O8 12 0.0542 0.3042 0.1250 1
] | 2.986 | 0.032 | 0.5471 | 0.0383 |
MP | Mn(O2F)2 | data_[Mn4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pca2_1]
_cell_length_a [12.1898]
_cell_length_b [5.4803]
_cell_length_c [6.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mn(O2F)2]
_chemical_formula_sum '[Mn4 O16 F8]'
_cell_volume [460.9697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1488 0.2564 0.1819 1
O O1 4 0.0612 0.5918 0.6373 1
O O2 4 0.0973 0.5836 0.4710 1
O O3 4 0.1651 0.0709 0.9186 1
O O4 4 0.1900 0.1934 0.7663 1
F F5 4 0.0804 0.0450 0.3482 1
F F6 4 0.1764 0.5510 0.0638 1
] | 0.781 | 0.221 | 0.272 | 0.1678 |
MP | AgBiSe2 | data_[Ag4Bi4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8625]
_cell_length_b [5.8625]
_cell_length_c [11.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [AgBiSe2]
_chemical_formula_sum '[Ag4 Bi4 Se8]'
_cell_volume [408.4008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.0000 0.0000 0.2504 1
] | 0.021 | 0.054 | 0.019 | 0.0577 |
MP | YAgSe2 | data_[Y4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2866]
_cell_length_b [6.8558]
_cell_length_c [13.8661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [YAgSe2]
_chemical_formula_sum '[Y4 Ag4 Se8]'
_cell_volume [407.4960]
_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
[
Y Y0 4 0.2288 0.2911 0.1280 1
Ag Ag1 4 0.0020 0.2956 0.3758 1
Se Se2 4 0.2304 0.4109 0.7731 1
Se Se3 4 0.2346 0.0118 0.9729 1
] | 1.28 | 0.0 | 0.3617 | 0.0 |
MP | Rb2Se5 | data_[Rb8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0649]
_cell_length_b [7.3374]
_cell_length_c [18.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2Se5]
_chemical_formula_sum '[Rb8 Se20]'
_cell_volume [972.6362]
_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 0.0868 0.2586 0.8378 1
Rb Rb1 4 0.1231 0.0865 0.4898 1
Se Se2 4 0.0364 0.8748 0.2019 1
Se Se3 4 0.0598 0.7558 0.8396 1
Se Se4 4 0.0712 0.1359 0.1260 1
Se Se5 4 0.0950 0.5833 0.4810 1
Se Se6 4 0.2419 0.6441 0.1524 1
] | 0.836 | 0.19 | 0.2834 | 0.1503 |
MP | SbS2O9 | data_[Sb8S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.7962]
_cell_length_b [11.0809]
_cell_length_c [9.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SbS2O9]
_chemical_formula_sum '[Sb8 S16 O72]'
_cell_volume [1419.7099]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0082 0.9839 0.8383 1
Sb Sb1 4 0.2180 0.2620 0.6651 1
S S2 4 0.0119 0.7745 0.1041 1
S S3 4 0.0298 0.2394 0.1127 1
S S4 4 0.2193 0.9898 0.9889 1
S S5 4 0.2306 0.4706 0.9083 1
O O6 4 0.0038 0.5228 0.8160 1
O O7 4 0.0256 0.6470 0.6277 1
O O8 4 0.0328 0.8663 0.6700 1
O O9 4 0.0374 0.1132 0.6660 1
O O10 4 0.0394 0.8030 0.9530 1
O O11 4 0.0494 0.2120 0.9612 1
O O12 4 0.0665 0.3205 0.6033 1
O O13 4 0.0948 0.7339 0.1903 1
O O14 4 0.1194 0.2432 0.2043 1
O O15 4 0.1361 0.5200 0.9543 1
O O16 4 0.1564 0.9898 0.1139 1
O O17 4 0.1573 0.9923 0.8477 1
O O18 4 0.1883 0.5470 0.4440 1
O O19 4 0.2167 0.8807 0.4772 1
O O20 4 0.2171 0.0977 0.4784 1
O O21 4 0.2275 0.4415 0.7478 1
O O22 4 0.2438 0.3407 0.9723 1
O O23 4 0.2462 0.7330 0.1078 1
] | 0.113 | 0.31 | 0.0707 | 0.2136 |
MP | Pd(PbBr3)2 | data_[Pd2Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7997]
_cell_length_b [6.9328]
_cell_length_c [8.3833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbBr3)2]
_chemical_formula_sum '[Pd2 Pb4 Br12]'
_cell_volume [569.5141]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.2826 0.5415 0.1213 1
Br Br2 4 0.0654 0.7040 0.8548 1
Br Br3 4 0.2356 0.1266 0.9727 1
Br Br4 4 0.4433 0.6561 0.8324 1
] | 1.272 | 0.02 | 0.3604 | 0.0264 |
MP | NaV2(PO4)3 | data_[Na4V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5165]
_cell_length_b [8.8602]
_cell_length_c [14.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaV2(PO4)3]
_chemical_formula_sum '[Na4 V8 P12 O48]'
_cell_volume [902.2118]
_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 0.0228 0.1942 0.3453 1
V V1 4 0.1451 0.5327 0.3909 1
V V2 4 0.3660 0.5341 0.1138 1
P P3 4 0.0393 0.1215 0.6455 1
P P4 4 0.2605 0.6132 0.6510 1
P P5 4 0.4704 0.2495 0.4993 1
O O6 4 0.0205 0.2167 0.1760 1
O O7 4 0.0948 0.5773 0.6614 1
O O8 4 0.0979 0.0174 0.7474 1
O O9 4 0.1508 0.5581 0.9532 1
O O10 4 0.1925 0.5677 0.5289 1
O O11 4 0.1948 0.1061 0.6215 1
O O12 4 0.2797 0.1661 0.9406 1
O O13 4 0.2854 0.7136 0.1634 1
O O14 4 0.3655 0.6432 0.4255 1
O O15 4 0.4382 0.5192 0.7297 1
O O16 4 0.4681 0.1246 0.5721 1
O O17 4 0.4902 0.1788 0.4069 1
] | 1.308 | 0.02 | 0.3659 | 0.0264 |
MP | Cs5In3As4 | data_[Cs40In24As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.3526]
_cell_length_b [12.5515]
_cell_length_c [18.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs5In3As4]
_chemical_formula_sum '[Cs40 In24 As32]'
_cell_volume [3596.0996]
_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 0.0796 0.6244 0.5335 1
Cs Cs1 4 0.0988 0.1278 0.5385 1
Cs Cs2 4 0.2080 0.1183 0.3936 1
Cs Cs3 4 0.2158 0.6349 0.4051 1
Cs Cs4 4 0.2368 0.1246 0.7874 1
Cs Cs5 4 0.2493 0.6622 0.1869 1
Cs Cs6 4 0.2510 0.0867 0.1890 1
Cs Cs7 4 0.3532 0.1453 0.0374 1
Cs Cs8 4 0.3580 0.6026 0.0349 1
Cs Cs9 4 0.4405 0.6351 0.8626 1
In In10 4 0.0038 0.0061 0.2009 1
In In11 4 0.0065 0.7464 0.2001 1
In In12 4 0.0853 0.6251 0.8963 1
In In13 4 0.4681 0.2347 0.2787 1
In In14 4 0.4765 0.5221 0.2753 1
In In15 4 0.4951 0.6234 0.5519 1
As As16 4 0.0443 0.5424 0.1772 1
As As17 4 0.0449 0.2095 0.1802 1
As As18 4 0.1063 0.1226 0.9222 1
As As19 4 0.1510 0.6234 0.7717 1
As As20 4 0.3601 0.1193 0.6644 1
As As21 4 0.3906 0.6273 0.6317 1
As As22 4 0.4098 0.5623 0.3902 1
As As23 4 0.4210 0.1863 0.3998 1
] | 0.942 | 0.0 | 0.3041 | 0.0 |
MP | Rb3Sc2(AsO4)3 | data_[Rb48Sc32As48O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.1996]
_cell_length_b [17.1996]
_cell_length_c [17.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Rb3Sc2(AsO4)3]
_chemical_formula_sum '[Rb48 Sc32 As48 O192]'
_cell_volume [5088.0794]
_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 24 0.0024 0.5056 0.2549 1
Rb Rb1 8 0.1247 0.6247 0.8753 1
Rb Rb2 8 0.1305 0.1305 0.1305 1
Rb Rb3 8 0.2481 0.7481 0.7519 1
Sc Sc4 24 0.0029 0.7492 0.7169 1
Sc Sc5 4 0.0000 0.0000 0.0000 1
Sc Sc6 4 0.0000 0.0000 0.5000 1
As As7 24 0.0994 0.1387 0.6310 1
As As8 24 0.1042 0.6346 0.3692 1
O O9 24 0.0351 0.6004 0.4340 1
O O10 24 0.0384 0.1004 0.5613 1
O O11 24 0.0424 0.2069 0.6775 1
O O12 24 0.0535 0.6701 0.2912 1
O O13 24 0.0567 0.1616 0.8425 1
O O14 24 0.0674 0.6931 0.1295 1
O O15 24 0.0926 0.1748 0.3074 1
O O16 24 0.0953 0.6598 0.7106 1
] | 3.836 | 0.0 | 0.6075 | 0.0 |
MP | FeBiO3 | data_[Fe6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.6156]
_cell_length_b [5.6156]
_cell_length_c [14.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [FeBiO3]
_chemical_formula_sum '[Fe6 Bi6 O18]'
_cell_volume [384.5699]
_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
[
Fe Fe0 6 0.0000 0.0000 0.2810 1
Bi Bi1 6 0.0000 0.0000 0.0014 1
O O2 18 0.0171 0.4350 0.0469 1
] | 1.279 | 0.002 | 0.3615 | 0.0042 |
MP | KMgP(H6O5)2 | data_[K2Mg2P2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
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 [Pmn2_1]
_cell_length_a [6.9546]
_cell_length_b [6.1613]
_cell_length_c [11.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KMgP(H6O5)2]
_chemical_formula_sum '[K2 Mg2 P2 H24 O20]'
_cell_volume [479.5148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.3667 0.0065 1
Mg Mg1 2 0.0000 0.3859 0.3533 1
P P2 2 0.0000 0.9949 0.7282 1
H H3 4 0.1174 0.0027 0.2311 1
H H4 4 0.1757 0.6122 0.7117 1
H H5 4 0.1781 0.8214 0.9245 1
H H6 4 0.2006 0.2119 0.5449 1
H H7 4 0.2447 0.3628 0.7215 1
H H8 2 0.0000 0.7243 0.5275 1
H H9 2 0.0000 0.8312 0.3966 1
O O10 4 0.1834 0.1160 0.6844 1
O O11 4 0.2112 0.4830 0.2333 1
O O12 4 0.2256 0.2773 0.4641 1
O O13 2 0.0000 0.0663 0.2710 1
O O14 2 0.0000 0.6914 0.4390 1
O O15 2 0.0000 0.7623 0.6707 1
O O16 2 0.0000 0.9754 0.8664 1
] | 4.942 | 0.003 | 0.6702 | 0.0058 |
MP | CeTl2(PO3)5 | data_[Ce4Tl8P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
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 [Cc]
_cell_length_a [8.6988]
_cell_length_b [11.9302]
_cell_length_c [13.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CeTl2(PO3)5]
_chemical_formula_sum '[Ce4 Tl8 P20 O60]'
_cell_volume [1401.2088]
_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
[
Ce Ce0 4 0.0807 0.0953 0.6896 1
Tl Tl1 4 0.0704 0.2947 0.1832 1
Tl Tl2 4 0.4105 0.1186 0.3868 1
P P3 4 0.0021 0.1078 0.4090 1
P P4 4 0.2516 0.3801 0.5995 1
P P5 4 0.2742 0.4250 0.3815 1
P P6 4 0.2837 0.1964 0.9254 1
P P7 4 0.4131 0.1069 0.1110 1
O O8 4 0.0760 0.0793 0.3118 1
O O9 4 0.0864 0.4439 0.6071 1
O O10 4 0.0974 0.0992 0.5025 1
O O11 4 0.1169 0.4485 0.3411 1
O O12 4 0.1688 0.2630 0.9810 1
O O13 4 0.2379 0.1352 0.8324 1
O O14 4 0.2463 0.2680 0.6502 1
O O15 4 0.2646 0.3520 0.4828 1
O O16 4 0.3189 0.0180 0.1626 1
O O17 4 0.3463 0.4614 0.9228 1
O O18 4 0.3641 0.1026 0.9955 1
O O19 4 0.3709 0.4641 0.6311 1
O O20 4 0.3870 0.3639 0.3168 1
O O21 4 0.4155 0.2241 0.1498 1
O O22 4 0.4357 0.2675 0.8970 1
] | 3.558 | 0.005 | 0.5892 | 0.0088 |
MP | Re2Pt(CO)12 | data_[Re2Pt1C12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5397]
_cell_length_b [7.2717]
_cell_length_c [10.1726]
_cell_angle_alpha [71.5394]
_cell_angle_beta [85.4064]
_cell_angle_gamma [88.0601]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2Pt(CO)12]
_chemical_formula_sum '[Re2 Pt1 C12 O12]'
_cell_volume [457.3687]
_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
[
Re Re0 2 0.2129 0.1143 0.7306 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0393 0.7325 0.3369 1
C C3 2 0.0897 0.8863 0.6989 1
C C4 2 0.1075 0.7437 0.0361 1
C C5 2 0.3178 0.3324 0.7888 1
C C6 2 0.3611 0.1991 0.5492 1
C C7 2 0.4450 0.9450 0.8186 1
O O8 2 0.0185 0.7554 0.6777 1
O O9 2 0.1715 0.5867 0.0600 1
O O10 2 0.1858 0.6452 0.3780 1
O O11 2 0.3789 0.4584 0.8208 1
O O12 2 0.4187 0.1514 0.1317 1
O O13 2 0.4541 0.2519 0.4415 1
] | 1.828 | 0.243 | 0.4355 | 0.1797 |
MP | K2RbLuV2O8 | data_[K2Rb1Lu1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9636]
_cell_length_b [5.9636]
_cell_length_c [7.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbLuV2O8]
_chemical_formula_sum '[K2 Rb1 Lu1 V2 O8]'
_cell_volume [239.2788]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7015 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Lu Lu2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2544 1
O O4 6 0.1723 0.3446 0.3316 1
O O5 2 0.3333 0.6667 0.0376 1
] | 3.374 | 0.0 | 0.5763 | 0.0 |
MP | Li4MnP2O9 | data_[Li16Mn4P8O36]
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 [C2/m]
_cell_length_a [14.1889]
_cell_length_b [6.7878]
_cell_length_c [7.0254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4MnP2O9]
_chemical_formula_sum '[Li16 Mn4 P8 O36]'
_cell_volume [676.5674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2411 0.0000 1
Li Li1 4 0.1078 0.0000 0.2326 1
Li Li2 4 0.1335 0.5000 0.7106 1
Li Li3 4 0.2500 0.2500 0.5000 1
Mn Mn4 4 0.2500 0.2500 0.0000 1
P P5 4 0.1028 0.5000 0.2427 1
P P6 4 0.1243 0.0000 0.7085 1
O O7 8 0.1308 0.3098 0.1235 1
O O8 8 0.1822 0.1920 0.7662 1
O O9 4 0.0039 0.5000 0.7644 1
O O10 4 0.0310 0.0000 0.8135 1
O O11 4 0.1272 0.0000 0.4931 1
O O12 4 0.1550 0.5000 0.4349 1
O O13 4 0.2375 0.0000 0.1036 1
] | 1.614 | 0.022 | 0.4089 | 0.0285 |
MP | Ho8Ga3Co | data_[Ho16Ga6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.9766]
_cell_length_b [9.9766]
_cell_length_c [6.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ho8Ga3Co]
_chemical_formula_sum '[Ho16 Ga6 Co2]'
_cell_volume [589.7292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0716 0.5358 0.2083 1
Ho Ho1 6 0.1728 0.3456 0.5085 1
Ho Ho2 2 0.0000 0.0000 0.2286 1
Ho Ho3 2 0.3333 0.6667 0.8289 1
Ga Ga4 6 0.1636 0.3271 0.9620 1
Co Co5 2 0.3333 0.6667 0.4432 1
] | 0.007 | 0.0 | 0.0079 | 0.0 |
MP | LiH6IO7 | data_[Li2H12I2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7610]
_cell_length_b [5.8748]
_cell_length_c [9.7828]
_cell_angle_alpha [102.9309]
_cell_angle_beta [94.8000]
_cell_angle_gamma [114.5030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiH6IO7]
_chemical_formula_sum '[Li2 H12 I2 O14]'
_cell_volume [287.7660]
_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 0.2491 0.2645 0.9915 1
H H1 2 0.0537 0.8041 0.4332 1
H H2 2 0.1957 0.5411 0.2676 1
H H3 2 0.2809 0.9409 0.7292 1
H H4 2 0.2926 0.7314 0.0166 1
H H5 2 0.3184 0.6330 0.8579 1
H H6 2 0.3687 0.5929 0.5871 1
I I7 2 0.1720 0.1089 0.2829 1
O O8 2 0.1554 0.8171 0.3539 1
O O9 2 0.1668 0.2967 0.4589 1
O O10 2 0.1704 0.9333 0.1037 1
O O11 2 0.1954 0.3874 0.1982 1
O O12 2 0.2080 0.0602 0.7739 1
O O13 2 0.3542 0.6189 0.9541 1
O O14 2 0.4434 0.7440 0.6767 1
] | 2.36 | 0.014 | 0.4923 | 0.0199 |
MP | Cs3Y2Br9 | data_[Cs18Y12Br54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.9998]
_cell_length_b [13.9998]
_cell_length_c [20.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Y2Br9]
_chemical_formula_sum '[Cs18 Y12 Br54]'
_cell_volume [3411.8376]
_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
[
Cs Cs0 18 0.0000 0.3397 0.2500 1
Y Y1 12 0.0000 0.0000 0.3481 1
Br Br2 36 0.0072 0.1759 0.4113 1
Br Br3 18 0.0000 0.1538 0.7500 1
] | 4.068 | 0.0 | 0.6219 | 0.0 |
MP | Nd2As3Au | data_[Nd2As3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4687]
_cell_length_b [8.4687]
_cell_length_c [37.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2As3Au]
_chemical_formula_sum '[Nd2 As3 Au1]'
_cell_volume [2716.4310]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.5000 0.5000 0.2432 1
As As1 2 0.5000 0.5000 0.3088 1
As As2 1 0.5000 0.5000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] | 0.119 | 3.273 | 0.0735 | 0.8207 |
MP | Y(IO3)3 | data_[Y4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8173]
_cell_length_b [6.1523]
_cell_length_c [16.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y(IO3)3]
_chemical_formula_sum '[Y4 I12 O36]'
_cell_volume [825.4823]
_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
[
Y Y0 4 0.1472 0.7144 0.6052 1
I I1 4 0.0737 0.6892 0.8583 1
I I2 4 0.3547 0.1444 0.0200 1
I I3 4 0.4180 0.0939 0.3023 1
O O4 4 0.0590 0.5516 0.1867 1
O O5 4 0.0943 0.1046 0.1702 1
O O6 4 0.1162 0.6304 0.9722 1
O O7 4 0.1260 0.1278 0.9853 1
O O8 4 0.3415 0.0824 0.3887 1
O O9 4 0.3441 0.6766 0.7559 1
O O10 4 0.3530 0.5696 0.4409 1
O O11 4 0.3628 0.5111 0.1348 1
O O12 4 0.3901 0.5278 0.6164 1
] | 3.522 | 0.0 | 0.5867 | 0.0 |
MP | InP | data_[In4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9567]
_cell_length_b [5.9567]
_cell_length_c [5.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [InP]
_chemical_formula_sum '[In4 P4]'
_cell_volume [211.3600]
_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 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
] | 0.455 | 0.0 | 0.1926 | 0.0 |
MP | K2MnPCO7 | data_[K4Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4169]
_cell_length_b [7.2667]
_cell_length_c [9.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2MnPCO7]
_chemical_formula_sum '[K4 Mn2 P2 C2 O14]'
_cell_volume [375.7725]
_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 0.2492 0.0275 0.7456 1
Mn Mn1 2 0.2794 0.2500 0.1380 1
P P2 2 0.2227 0.7500 0.0742 1
C C3 2 0.2292 0.2500 0.3933 1
O O4 4 0.2700 0.5733 0.1596 1
O O5 2 0.0449 0.2500 0.3003 1
O O6 2 0.0594 0.2500 0.9746 1
O O7 2 0.2022 0.2500 0.5222 1
O O8 2 0.3844 0.7500 0.9386 1
O O9 2 0.4439 0.2500 0.3294 1
] | 1.116 | 0.0 | 0.3352 | 0.0 |
MP | HfPdAu2 | data_[Hf2Pd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1780]
_cell_length_b [11.4642]
_cell_length_c [16.2114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfPdAu2]
_chemical_formula_sum '[Hf2 Pd2 Au4]'
_cell_volume [1891.5856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2478 0.5000 0.5000 1
] | 0.54 | 2.517 | 0.2156 | 0.7315 |
MP | Mo12PH24C6N3O40 | data_[Mo72P6H144C36N18O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.7808]
_cell_length_b [16.7808]
_cell_length_c [25.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mo12PH24C6N3O40]
_chemical_formula_sum '[Mo72 P6 H144 C36 N18 O240]'
_cell_volume [6231.9724]
_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
[
Mo Mo0 18 0.0054 0.7870 0.2371 1
Mo Mo1 18 0.0054 0.2183 0.2371 1
Mo Mo2 18 0.0689 0.1379 0.8831 1
Mo Mo3 18 0.0744 0.9255 0.3470 1
P P4 6 0.0000 0.0000 0.2345 1
H H5 18 0.0191 0.4552 0.3036 1
H H6 18 0.0196 0.5626 0.3040 1
H H7 18 0.0486 0.5735 0.7830 1
H H8 18 0.0486 0.4747 0.7825 1
H H9 18 0.0537 0.2172 0.5531 1
H H10 18 0.0552 0.8402 0.5565 1
H H11 18 0.0753 0.5410 0.1653 1
H H12 18 0.0879 0.5442 0.6979 1
C C13 18 0.0158 0.5084 0.7104 1
C C14 18 0.0814 0.5409 0.2081 1
N N15 18 0.0134 0.5066 0.7690 1
O O16 18 0.0091 0.6879 0.7699 1
O O17 18 0.0095 0.3214 0.7697 1
O O18 18 0.0127 0.8294 0.8341 1
O O19 18 0.0129 0.1834 0.8340 1
O O20 18 0.0316 0.8087 0.3112 1
O O21 18 0.0317 0.2228 0.3112 1
O O22 18 0.0502 0.1005 0.2547 1
O O23 18 0.0520 0.9480 0.6459 1
O O24 18 0.0533 0.9467 0.0897 1
O O25 18 0.0594 0.5298 0.8920 1
O O26 18 0.0978 0.1957 0.4086 1
O O27 18 0.0985 0.5493 0.4171 1
O O28 18 0.1100 0.2205 0.9307 1
O O29 6 0.0000 0.0000 0.1740 1
] | 2.333 | 0.197 | 0.4897 | 0.1543 |
MP | Ag3SI3 | data_[Ag6S2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.3403]
_cell_length_b [23.0430]
_cell_length_c [17.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ag3SI3]
_chemical_formula_sum '[Ag6 S2 I6]'
_cell_volume [7027.1756]
_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 4 0.2552 0.3602 0.1030 1
Ag Ag1 2 0.3844 0.5000 0.3762 1
S S2 2 0.4991 0.5000 0.0006 1
I I3 4 0.2642 0.2750 0.0111 1
I I4 2 0.0003 0.0000 0.4696 1
] | 0.366 | 1.116 | 0.1662 | 0.4835 |
MP | MnV4FeO12 | data_[Mn2V8Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2692]
_cell_length_b [9.2692]
_cell_length_c [5.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnV4FeO12]
_chemical_formula_sum '[Mn2 V8 Fe2 O24]'
_cell_volume [528.0825]
_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 0.0888 0.5000 1
V V1 4 0.2016 0.5895 0.9846 1
V V2 4 0.2027 0.4108 0.4874 1
Fe Fe3 2 0.0000 0.9115 0.0000 1
O O4 4 0.1188 0.9220 0.3911 1
O O5 4 0.1193 0.0791 0.9012 1
O O6 4 0.1388 0.5017 0.6949 1
O O7 4 0.1424 0.4975 0.1964 1
O O8 4 0.1434 0.7602 0.9594 1
O O9 4 0.1482 0.2389 0.4603 1
] | 2.008 | 0.02 | 0.456 | 0.0264 |
MP | Na3PrTi2Nb2O12 | data_[Na3Pr1Ti2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
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 [P1]
_cell_length_a [5.5318]
_cell_length_b [5.5887]
_cell_length_c [7.8717]
_cell_angle_alpha [89.9144]
_cell_angle_beta [89.9715]
_cell_angle_gamma [89.9652]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3PrTi2Nb2O12]
_chemical_formula_sum '[Na3 Pr1 Ti2 Nb2 O12]'
_cell_volume [243.3570]
_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
[
Na Na0 1 0.0035 0.0133 0.7498 1
Na Na1 1 0.4957 0.5133 0.7494 1
Na Na2 1 0.5050 0.4784 0.2503 1
Pr Pr3 1 0.9963 0.9606 0.2500 1
Ti Ti4 1 0.0054 0.4843 0.4956 1
Ti Ti5 1 0.4991 0.9853 0.0052 1
Nb Nb6 1 0.0049 0.4852 0.9861 1
Nb Nb7 1 0.4991 0.9926 0.5130 1
O O8 1 0.0633 0.5163 0.2534 1
O O9 1 0.2104 0.7911 0.5234 1
O O10 1 0.2132 0.7956 0.9776 1
O O11 1 0.2779 0.2888 0.5300 1
O O12 1 0.2826 0.2852 0.9687 1
O O13 1 0.4301 0.0168 0.2466 1
O O14 1 0.5619 0.9877 0.7534 1
O O15 1 0.7236 0.7361 0.0439 1
O O16 1 0.7275 0.7331 0.4564 1
O O17 1 0.7831 0.2189 0.0400 1
O O18 1 0.7879 0.2221 0.4605 1
O O19 1 0.9297 0.4951 0.7469 1
] | 2.278 | 0.012 | 0.4843 | 0.0176 |
MP | Mg3(HO2)2 | data_[Mg6H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0728]
_cell_length_b [3.0728]
_cell_length_c [19.7783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3(HO2)2]
_chemical_formula_sum '[Mg6 H4 O8]'
_cell_volume [161.7309]
_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 2 0.0000 0.0000 0.1259 1
Mg Mg1 2 0.3333 0.6667 0.3737 1
Mg Mg2 2 0.3333 0.6667 0.7501 1
H H3 2 0.3333 0.6667 0.9768 1
H H4 2 0.3333 0.6667 0.5237 1
O O5 2 0.0000 0.0000 0.3116 1
O O6 2 0.3333 0.6667 0.1881 1
O O7 2 0.3333 0.6667 0.9278 1
O O8 2 0.3333 0.6667 0.5726 1
] | 3.77 | 0.017 | 0.6033 | 0.0232 |
MP | UH6C3SeN2O7 | data_[U4H24C12Se4N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
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 [9.1419]
_cell_length_b [10.8814]
_cell_length_c [13.6159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH6C3SeN2O7]
_chemical_formula_sum '[U4 H24 C12 Se4 N8 O28]'
_cell_volume [1018.7228]
_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
[
U U0 4 0.0709 0.2040 0.1889 1
H H1 4 0.2020 0.1392 0.5239 1
H H2 4 0.2709 0.5142 0.0277 1
H H3 4 0.3284 0.6533 0.1737 1
H H4 4 0.3901 0.6751 0.4919 1
H H5 4 0.4177 0.1414 0.0022 1
H H6 4 0.4629 0.0829 0.1837 1
Se Se7 4 0.0092 0.1189 0.8979 1
C C8 4 0.2998 0.0408 0.6835 1
C C9 4 0.3042 0.6216 0.3178 1
C C10 4 0.3770 0.5841 0.2488 1
N N11 4 0.2560 0.0561 0.5701 1
N N12 4 0.4350 0.6450 0.4444 1
O O13 4 0.0962 0.5312 0.4358 1
O O14 4 0.1224 0.6322 0.2513 1
O O15 4 0.1422 0.1791 0.8608 1
O O16 4 0.1424 0.7031 0.9371 1
O O17 4 0.1429 0.1835 0.0513 1
O O18 4 0.2765 0.1068 0.3116 1
O O19 4 0.2836 0.1261 0.7391 1
] | 2.213 | 0.145 | 0.4777 | 0.123 |
MP | Ba3Ce2C5O15F2 | data_[Ba12Ce8C20O60F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [13.9680]
_cell_length_b [5.3259]
_cell_length_c [21.2096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Ba3Ce2C5O15F2]
_chemical_formula_sum '[Ba12 Ce8 C20 O60 F8]'
_cell_volume [1571.9338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0949 0.4952 0.1919 1
Ba Ba1 2 0.1027 0.9885 0.6932 1
Ba Ba2 2 0.4035 0.4793 0.3155 1
Ba Ba3 2 0.4074 0.9992 0.8135 1
Ba Ba4 1 0.0000 0.4811 0.5000 1
Ba Ba5 1 0.0000 0.9980 0.0000 1
Ba Ba6 1 0.5000 0.0093 0.5000 1
Ba Ba7 1 0.5000 0.5184 0.0000 1
Ce Ce8 2 0.2098 0.9919 0.3953 1
Ce Ce9 2 0.2149 0.4946 0.8936 1
Ce Ce10 2 0.3152 0.5040 0.6007 1
Ce Ce11 2 0.3168 0.9974 0.0998 1
C C12 2 0.0389 0.5014 0.3485 1
C C13 2 0.0436 0.9989 0.8507 1
C C14 2 0.1427 0.4978 0.0478 1
C C15 2 0.1482 0.0028 0.5491 1
C C16 2 0.2212 0.4989 0.7530 1
C C17 2 0.2298 0.9987 0.2547 1
C C18 2 0.2928 0.5020 0.4600 1
C C19 2 0.3038 0.9972 0.9559 1
C C20 2 0.3992 0.0022 0.6618 1
C C21 2 0.4036 0.4993 0.1601 1
O O22 2 0.0015 0.0062 0.2050 1
O O23 2 0.0072 0.4923 0.7070 1
O O24 2 0.0568 0.2974 0.3809 1
O O25 2 0.0617 0.7840 0.8783 1
O O26 2 0.0627 0.7197 0.3733 1
O O27 2 0.0649 0.2068 0.8814 1
O O28 2 0.1126 0.5039 0.9883 1
O O29 2 0.1166 0.0030 0.4896 1
O O30 2 0.1515 0.2831 0.0770 1
O O31 2 0.1578 0.7060 0.0793 1
O O32 2 0.1597 0.2152 0.5789 1
O O33 2 0.1629 0.7929 0.5794 1
O O34 2 0.2146 0.5101 0.6921 1
O O35 2 0.2190 0.7037 0.7866 1
O O36 2 0.2197 0.1989 0.2890 1
O O37 2 0.2244 0.0132 0.1936 1
O O38 2 0.2258 0.2860 0.7829 1
O O39 2 0.2422 0.7861 0.2838 1
O O40 2 0.2579 0.5016 0.4014 1
O O41 2 0.2719 0.9937 0.8968 1
O O42 2 0.3023 0.7135 0.4902 1
O O43 2 0.3133 0.2936 0.4895 1
O O44 2 0.3150 0.7884 0.9873 1
O O45 2 0.3190 0.2088 0.9850 1
O O46 2 0.3652 0.0046 0.6028 1
O O47 2 0.3680 0.5004 0.1011 1
O O48 2 0.4107 0.2138 0.6922 1
O O49 2 0.4133 0.2857 0.1894 1
O O50 2 0.4184 0.7885 0.6894 1
O O51 2 0.4235 0.7091 0.1887 1
F F52 2 0.3808 0.0075 0.3794 1
F F53 2 0.3866 0.4868 0.8715 1
F F54 2 0.4793 0.9904 0.0744 1
F F55 2 0.4841 0.4935 0.5737 1
] | 0.256 | 0.028 | 0.1293 | 0.0345 |
MP | LiSi2BO6 | data_[Li8Si16B8O48]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0804]
_cell_length_b [13.2551]
_cell_length_c [13.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSi2BO6]
_chemical_formula_sum '[Li8 Si16 B8 O48]'
_cell_volume [907.7222]
_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 2 0.0898 0.3423 0.0275 1
Li Li1 2 0.1594 0.0610 0.2271 1
Li Li2 2 0.3507 0.5556 0.2901 1
Li Li3 2 0.3971 0.8297 0.4620 1
Si Si4 2 0.0010 0.7676 0.2693 1
Si Si5 2 0.0617 0.8573 0.6672 1
Si Si6 2 0.1737 0.6274 0.9763 1
Si Si7 2 0.2412 0.1226 0.5189 1
Si Si8 2 0.2663 0.5344 0.5821 1
Si Si9 2 0.3173 0.0381 0.9173 1
Si Si10 2 0.4277 0.2694 0.2277 1
Si Si11 2 0.4952 0.8579 0.1677 1
B B12 2 0.1024 0.3315 0.5370 1
B B13 2 0.1493 0.0604 0.7138 1
B B14 2 0.3394 0.5633 0.7879 1
B B15 2 0.4110 0.8321 0.9620 1
O O16 2 0.0239 0.4707 0.2966 1
O O17 2 0.0382 0.6452 0.2753 1
O O18 2 0.0621 0.5952 0.5100 1
O O19 2 0.0765 0.8187 0.3766 1
O O20 2 0.0801 0.8464 0.5467 1
O O21 2 0.1063 0.1156 0.9663 1
O O22 2 0.1426 0.5734 0.8675 1
O O23 2 0.1462 0.2776 0.2851 1
O O24 2 0.1762 0.5515 0.6970 1
O O25 2 0.2008 0.8122 0.1860 1
O O26 2 0.2200 0.7483 0.9654 1
O O27 2 0.2393 0.9228 0.9500 1
O O28 2 0.2816 0.2445 0.5237 1
O O29 2 0.2872 0.4162 0.5501 1
O O30 2 0.2993 0.2962 0.7617 1
O O31 2 0.3235 0.0718 0.6255 1
O O32 2 0.3351 0.0517 0.7971 1
O O33 2 0.3551 0.8290 0.7063 1
O O34 2 0.3924 0.5683 0.0420 1
O O35 2 0.3944 0.3224 0.1188 1
O O36 2 0.4228 0.3402 0.9479 1
O O37 2 0.4372 0.0792 0.4334 1
O O38 2 0.4775 0.1492 0.2172 1
O O39 2 0.4793 0.9765 0.1990 1
] | 5.843 | 0.005 | 0.7124 | 0.0088 |
MP | Ba2AlCuF9 | data_[Ba4Al2Cu2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4937]
_cell_length_b [7.4455]
_cell_length_c [9.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2AlCuF9]
_chemical_formula_sum '[Ba4 Al2 Cu2 F18]'
_cell_volume [385.1677]
_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 0.2382 0.1611 0.0550 1
Ba Ba1 2 0.2480 0.3893 0.5884 1
Al Al2 2 0.2693 0.8650 0.6766 1
Cu Cu3 2 0.2470 0.6699 0.2320 1
F F4 2 0.0156 0.8436 0.1730 1
F F5 2 0.0319 0.0473 0.6590 1
F F6 2 0.0347 0.6985 0.6940 1
F F7 2 0.1928 0.5170 0.0521 1
F F8 2 0.2424 0.8497 0.4818 1
F F9 2 0.3097 0.8956 0.8618 1
F F10 2 0.4915 0.5426 0.3570 1
F F11 2 0.4931 0.1954 0.3300 1
F F12 2 0.4953 0.3250 0.8279 1
] | 0.146 | 0.017 | 0.0857 | 0.0232 |
MP | KEuAsS3 | data_[K4Eu4As4S12]
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
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9852]
_cell_length_b [8.3653]
_cell_length_c [8.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KEuAsS3]
_chemical_formula_sum '[K4 Eu4 As4 S12]'
_cell_volume [641.0973]
_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 0.0923 0.5790 0.2231 1
Eu Eu1 4 0.4349 0.2159 0.4726 1
As As2 4 0.2700 0.5475 0.6476 1
S S3 4 0.1617 0.1929 0.0795 1
S S4 4 0.2466 0.5860 0.8955 1
S S5 4 0.4708 0.5181 0.2840 1
] | 0.527 | 0.001 | 0.2122 | 0.0024 |
MP | AcN | data_[Ac2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2553]
_cell_length_b [4.2553]
_cell_length_c [6.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AcN]
_chemical_formula_sum '[Ac2 N2]'
_cell_volume [101.0900]
_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
[
Ac Ac0 2 0.3333 0.6667 0.9897 1
N N1 2 0.3333 0.6667 0.3852 1
] | 0.052 | 0.0 | 0.0389 | 0.0 |
MP | PrAsSe | data_[Pr4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.2415]
_cell_length_b [4.0223]
_cell_length_c [4.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAsSe]
_chemical_formula_sum '[Pr4 As4 Se4]'
_cell_volume [301.3219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1395 0.7500 0.7717 1
As As1 4 0.0026 0.7500 0.3006 1
Se Se2 4 0.1869 0.2500 0.2695 1
] | 0.101 | 0.0 | 0.0649 | 0.0 |
MP | Ti3Mn2Sb(PO4)6 | data_[Ti9Mn6Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7869]
_cell_length_b [8.7869]
_cell_length_c [21.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Mn2Sb(PO4)6]
_chemical_formula_sum '[Ti9 Mn6 Sb3 P18 O72]'
_cell_volume [1434.4667]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1459 1
Ti Ti1 3 0.0000 0.0000 0.3528 1
Ti Ti2 3 0.0000 0.0000 0.6462 1
Mn Mn3 3 0.0000 0.0000 0.0005 1
Mn Mn4 3 0.0000 0.0000 0.4991 1
Sb Sb5 3 0.0000 0.0000 0.8522 1
P P6 9 0.0005 0.3045 0.7476 1
P P7 9 0.0094 0.7150 0.2515 1
O O8 9 0.0009 0.1923 0.6916 1
O O9 9 0.0058 0.1746 0.4160 1
O O10 9 0.0221 0.8218 0.9301 1
O O11 9 0.0266 0.8299 0.3083 1
O O12 9 0.1145 0.4438 0.4767 1
O O13 9 0.1416 0.6682 0.8579 1
O O14 9 0.1674 0.4893 0.7428 1
O O15 9 0.1756 0.6945 0.2452 1
] | 0.037 | 0.051 | 0.0298 | 0.0552 |
MP | K2NiP4(HO2)8 | data_[K2Ni1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.9703]
_cell_length_b [7.4377]
_cell_length_c [7.6001]
_cell_angle_alpha [81.2333]
_cell_angle_beta [73.5086]
_cell_angle_gamma [84.5304]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2NiP4(HO2)8]
_chemical_formula_sum '[K2 Ni1 P4 H8 O16]'
_cell_volume [372.8289]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1154 0.7366 0.2975 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
P P2 2 0.2532 0.8089 0.7571 1
P P3 2 0.3251 0.2700 0.2433 1
H H4 2 0.0527 0.2690 0.0764 1
H H5 2 0.2502 0.0452 0.4733 1
H H6 2 0.3739 0.3228 0.8520 1
H H7 2 0.3855 0.1856 0.7081 1
O O8 2 0.0748 0.7844 0.9378 1
O O9 2 0.2349 0.0809 0.3384 1
O O10 2 0.2399 0.3395 0.0813 1
O O11 2 0.2578 0.0072 0.6661 1
O O12 2 0.2617 0.6697 0.6290 1
O O13 2 0.2989 0.3967 0.3880 1
O O14 2 0.4380 0.7712 0.8514 1
O O15 2 0.4488 0.2928 0.7267 1
] | 4.544 | 0.0 | 0.6493 | 0.0 |
MP | Li2Ti3O7 | data_[Li4Ti6O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6488]
_cell_length_b [3.7598]
_cell_length_c [9.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Ti3O7]
_chemical_formula_sum '[Li4 Ti6 O14]'
_cell_volume [268.6973]
_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 0.4012 0.2500 0.1726 1
Li Li1 2 0.4261 0.7500 0.4040 1
Ti Ti2 2 0.0514 0.7500 0.2792 1
Ti Ti3 2 0.1638 0.7500 0.9684 1
Ti Ti4 2 0.2638 0.7500 0.6586 1
O O5 2 0.0085 0.7500 0.7564 1
O O6 2 0.0950 0.2500 0.9521 1
O O7 2 0.1772 0.7500 0.4498 1
O O8 2 0.1959 0.2500 0.6646 1
O O9 2 0.2554 0.7500 0.1649 1
O O10 2 0.3519 0.7500 0.8727 1
O O11 2 0.4878 0.7500 0.6243 1
] | 2.982 | 0.015 | 0.5468 | 0.021 |
MP | LiIn(MoO4)2 | data_[Li4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
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 [7.2646]
_cell_length_b [8.1636]
_cell_length_c [13.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiIn(MoO4)2]
_chemical_formula_sum '[Li4 In4 Mo8 O32]'
_cell_volume [752.5934]
_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 0.0381 0.1505 0.8584 1
In In1 4 0.3808 0.1611 0.5325 1
Mo Mo2 4 0.0957 0.7109 0.9238 1
Mo Mo3 4 0.4828 0.5885 0.6722 1
O O4 4 0.0097 0.1388 0.7022 1
O O5 4 0.0778 0.1867 0.4949 1
O O6 4 0.1298 0.5792 0.4098 1
O O7 4 0.2543 0.6750 0.6469 1
O O8 4 0.3274 0.5941 0.9695 1
O O9 4 0.3592 0.2182 0.8826 1
O O10 4 0.4231 0.0626 0.6882 1
O O11 4 0.4595 0.1103 0.1116 1
] | 3.661 | 0.015 | 0.5961 | 0.021 |
MP | Li2Mo(PO4)2 | data_[Li4Mo2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1427]
_cell_length_b [5.5006]
_cell_length_c [6.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2Mo(PO4)2]
_chemical_formula_sum '[Li4 Mo2 P4 O16]'
_cell_volume [292.0665]
_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 0.3272 0.5000 0.2882 1
Li Li1 2 0.4958 0.0000 0.5133 1
Mo Mo2 2 0.4965 0.0000 0.9944 1
P P3 2 0.1543 0.0000 0.2375 1
P P4 2 0.3513 0.5000 0.7607 1
O O5 4 0.0348 0.2272 0.2257 1
O O6 4 0.4622 0.2679 0.7756 1
O O7 2 0.2432 0.5000 0.9601 1
O O8 2 0.2482 0.5000 0.5649 1
O O9 2 0.2551 0.0000 0.0365 1
O O10 2 0.2633 0.0000 0.4251 1
] | 1.515 | 0.057 | 0.3957 | 0.0602 |
MP | CdP2Xe5F22 | data_[Cd4P8Xe20F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.8210]
_cell_length_b [17.7035]
_cell_length_c [8.7716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdP2Xe5F22]
_chemical_formula_sum '[Cd4 P8 Xe20 F88]'
_cell_volume [2301.5265]
_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 4 0.1761 0.7397 0.9068 1
P P1 4 0.0195 0.6227 0.1406 1
P P2 4 0.0356 0.8730 0.6303 1
Xe Xe3 4 0.0104 0.3750 0.1452 1
Xe Xe4 4 0.0161 0.1310 0.6392 1
Xe Xe5 4 0.2128 0.0349 0.3492 1
Xe Xe6 4 0.2325 0.4543 0.4120 1
Xe Xe7 4 0.2414 0.2467 0.8774 1
F F8 4 0.0094 0.9390 0.5088 1
F F9 4 0.0173 0.3156 0.5151 1
F F10 4 0.0202 0.6884 0.2707 1
F F11 4 0.0204 0.9307 0.7736 1
F F12 4 0.0229 0.5583 0.0075 1
F F13 4 0.0522 0.8122 0.4936 1
F F14 4 0.0624 0.5630 0.2618 1
F F15 4 0.0629 0.8040 0.7583 1
F F16 4 0.0689 0.1539 0.1427 1
F F17 4 0.0825 0.4014 0.6855 1
F F18 4 0.1114 0.8253 0.0708 1
F F19 4 0.1160 0.6469 0.7527 1
F F20 4 0.1263 0.6485 0.0922 1
F F21 4 0.1315 0.3987 0.0457 1
F F22 4 0.1371 0.0870 0.7068 1
F F23 4 0.1417 0.8971 0.6237 1
F F24 4 0.2086 0.9237 0.2883 1
F F25 4 0.2110 0.1517 0.4046 1
F F26 4 0.2259 0.2545 0.6395 1
F F27 4 0.2288 0.3377 0.3542 1
F F28 4 0.2314 0.5652 0.4765 1
F F29 4 0.2483 0.7383 0.6113 1
] | 2.456 | 0.0 | 0.5015 | 0.0 |
MP | Na2TmMoPO8 | data_[Na16Tm8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.8691]
_cell_length_b [12.1438]
_cell_length_c [18.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2TmMoPO8]
_chemical_formula_sum '[Na16 Tm8 Mo8 P8 O64]'
_cell_volume [1514.3491]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0138 0.0619 0.1525 1
Tm Tm1 8 0.2500 0.1781 0.5000 1
Mo Mo2 8 0.0000 0.2500 0.3226 1
P P3 8 0.2500 0.0689 0.0000 1
O O4 16 0.0431 0.1309 0.7679 1
O O5 16 0.0739 0.1493 0.0083 1
O O6 16 0.2121 0.2749 0.8802 1
O O7 16 0.2358 0.0075 0.5679 1
] | 4.224 | 0.004 | 0.6312 | 0.0073 |
MP | Mn4Si7 | data_[Mn16Si28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.5031]
_cell_length_b [5.5031]
_cell_length_c [17.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Mn4Si7]
_chemical_formula_sum '[Mn16 Si28]'
_cell_volume [525.6940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.5000 0.0650 1
Mn Mn1 4 0.0000 0.5000 0.3083 1
Mn Mn2 4 0.5000 0.5000 0.1301 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
Mn Mn4 2 0.0000 0.0000 0.2500 1
Si Si5 8 0.1556 0.1991 0.3871 1
Si Si6 8 0.1588 0.3213 0.6826 1
Si Si7 8 0.2295 0.3464 0.9609 1
Si Si8 4 0.3339 0.3339 0.2500 1
] | 0.756 | 0.0 | 0.2666 | 0.0 |
MP | Sr2SnS4 | data_[Sr8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.1160]
_cell_length_b [10.5229]
_cell_length_c [7.3228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Sr2SnS4]
_chemical_formula_sum '[Sr8 Sn4 S16]'
_cell_volume [779.5043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.7910 1
Sr Sr1 4 0.2500 0.1889 0.3328 1
Sn Sn2 4 0.2500 0.2767 0.8203 1
S S3 8 0.0565 0.2713 0.6263 1
S S4 4 0.2500 0.0713 0.9768 1
S S5 4 0.2500 0.4378 0.0558 1
] | 2.478 | 0.0 | 0.5035 | 0.0 |
MP | Bi14SO24 | data_[Bi28S2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4769]
_cell_length_b [17.3096]
_cell_length_c [8.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi14SO24]
_chemical_formula_sum '[Bi28 S2 O48]'
_cell_volume [1346.4186]
_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
[
Bi Bi0 4 0.1099 0.1693 0.4074 1
Bi Bi1 4 0.2009 0.3299 0.8122 1
Bi Bi2 4 0.2987 0.1684 0.1903 1
Bi Bi3 4 0.3903 0.3321 0.5927 1
Bi Bi4 4 0.4999 0.1594 0.9971 1
Bi Bi5 2 0.0552 0.5000 0.3405 1
Bi Bi6 2 0.2117 0.0000 0.7718 1
Bi Bi7 2 0.2840 0.5000 0.2273 1
Bi Bi8 2 0.4393 0.0000 0.6518 1
S S9 2 0.0247 0.0000 0.0061 1
O O10 4 0.0003 0.3806 0.4998 1
O O11 4 0.0006 0.1195 0.5004 1
O O12 4 0.0740 0.2537 0.8305 1
O O13 4 0.1229 0.4211 0.9401 1
O O14 4 0.1823 0.4219 0.3042 1
O O15 4 0.2471 0.2550 0.3237 1
O O16 4 0.2545 0.2454 0.6776 1
O O17 4 0.3164 0.0789 0.6932 1
O O18 4 0.3775 0.0782 0.0617 1
O O19 4 0.4229 0.2451 0.1701 1
O O20 4 0.4515 0.4292 0.9974 1
O O21 2 0.0066 0.0000 0.8183 1
O O22 2 0.1901 0.0000 0.2099 1
] | 2.707 | 0.0 | 0.524 | 0.0 |
MP | Al2O3 | data_[Al32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.6569]
_cell_length_b [5.6580]
_cell_length_c [24.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al32 O48]'
_cell_volume [757.8543]
_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
[
Al Al0 4 0.0371 0.2646 0.0412 1
Al Al1 4 0.1495 0.0079 0.1695 1
Al Al2 4 0.1520 0.4997 0.1703 1
Al Al3 4 0.1774 0.2342 0.9208 1
Al Al4 4 0.3085 0.2470 0.7910 1
Al Al5 4 0.3298 0.2340 0.5801 1
Al Al6 4 0.3770 0.2501 0.3766 1
Al Al7 2 0.5000 0.2540 0.2500 1
Al Al8 2 0.5000 0.5000 0.0000 1
O O9 4 0.0706 0.2541 0.3395 1
O O10 4 0.0768 0.2478 0.8344 1
O O11 4 0.0818 0.4733 0.5861 1
O O12 4 0.0832 0.0082 0.5855 1
O O13 4 0.2507 0.2703 0.9979 1
O O14 4 0.2572 0.2692 0.5024 1
O O15 4 0.2656 0.0067 0.2463 1
O O16 4 0.2674 0.4992 0.2478 1
O O17 4 0.3844 0.2479 0.6625 1
O O18 4 0.3953 0.2540 0.1667 1
O O19 4 0.4144 0.0228 0.9113 1
O O20 4 0.4235 0.4803 0.9195 1
] | 4.314 | 0.035 | 0.6364 | 0.0411 |
MP | MgU2(SiO9)2 | data_[Mg2U4Si4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7571]
_cell_length_b [6.9542]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgU2(SiO9)2]
_chemical_formula_sum '[Mg2 U4 Si4 O36]'
_cell_volume [778.2549]
_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 2 0.0000 0.0000 0.5000 1
U U1 4 0.2471 0.5000 0.8571 1
Si Si2 4 0.2069 0.0000 0.6529 1
O O3 8 0.0140 0.3418 0.3127 1
O O4 8 0.2387 0.1774 0.8113 1
O O5 4 0.0466 0.5000 0.2690 1
O O6 4 0.1108 0.0000 0.5769 1
O O7 4 0.1376 0.5000 0.8435 1
O O8 4 0.1422 0.0000 0.0901 1
O O9 4 0.2468 0.5000 0.5387 1
] | 0.034 | 0.636 | 0.0279 | 0.3454 |
MP | FeP3H18C6(SO)6 | data_[Fe4P12H72C24S24O24]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5595]
_cell_length_b [11.3105]
_cell_length_c [13.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP3H18C6(SO)6]
_chemical_formula_sum '[Fe4 P12 H72 C24 S24 O24]'
_cell_volume [2177.3777]
_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 0.1632 0.2500 1
P P1 8 0.1738 0.0316 0.3512 1
P P2 4 0.0000 0.4322 0.2500 1
H H3 8 0.0694 0.1223 0.9664 1
H H4 8 0.0810 0.2025 0.8520 1
H H5 8 0.0896 0.4117 0.4513 1
H H6 8 0.1178 0.3100 0.6593 1
H H7 8 0.1255 0.4373 0.9660 1
H H8 8 0.1491 0.2437 0.9692 1
H H9 8 0.1837 0.4659 0.3886 1
H H10 8 0.2188 0.3011 0.7519 1
H H11 8 0.2212 0.2423 0.6268 1
C C12 8 0.1168 0.4879 0.4136 1
C C13 8 0.1180 0.1696 0.9237 1
C C14 8 0.1938 0.3128 0.6713 1
S S15 8 0.0846 0.3232 0.1860 1
S S16 8 0.0957 0.1357 0.4253 1
S S17 8 0.1189 0.0171 0.2057 1
O O18 8 0.0515 0.4738 0.8271 1
O O19 8 0.1941 0.0944 0.9053 1
O O20 8 0.2193 0.4278 0.6369 1
] | 1.752 | 0.158 | 0.4263 | 0.1311 |
MP | Li2VBO4 | data_[Li8V4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9039]
_cell_length_b [5.8892]
_cell_length_c [4.7142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2VBO4]
_chemical_formula_sum '[Li8 V4 B4 O16]'
_cell_volume [302.7252]
_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 0.0815 0.0043 0.6947 1
V V1 4 0.1799 0.2500 0.1953 1
B B2 4 0.1618 0.7500 0.1732 1
O O3 8 0.0968 0.5399 0.2740 1
O O4 4 0.1613 0.7500 0.8573 1
O O5 4 0.2050 0.2500 0.7710 1
] | 2.164 | 0.115 | 0.4727 | 0.1033 |
MP | Mg2Tl2(MoO4)3 | data_[Mg8Tl8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.9995]
_cell_length_b [10.9995]
_cell_length_c [10.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Mg2Tl2(MoO4)3]
_chemical_formula_sum '[Mg8 Tl8 Mo12 O48]'
_cell_volume [1330.8265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1143 0.6143 0.8857 1
Mg Mg1 4 0.1611 0.8389 0.3389 1
Tl Tl2 4 0.0598 0.4402 0.5598 1
Tl Tl3 4 0.1659 0.1659 0.1659 1
Mo Mo4 12 0.0275 0.2971 0.8778 1
O O5 12 0.0224 0.9545 0.2805 1
O O6 12 0.0272 0.4524 0.8239 1
O O7 12 0.0544 0.7053 0.7293 1
O O8 12 0.1026 0.6803 0.2549 1
] | 3.886 | 0.0 | 0.6107 | 0.0 |
MP | Ba3Sc2N4 | data_[Ba12Sc8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.4895]
_cell_length_b [11.2087]
_cell_length_c [10.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3Sc2N4]
_chemical_formula_sum '[Ba12 Sc8 N16]'
_cell_volume [760.2020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1176 0.1557 0.5853 1
Ba Ba1 4 0.2500 0.0000 0.9108 1
Sc Sc2 4 0.1618 0.2500 0.2500 1
Sc Sc3 4 0.2500 0.0000 0.2407 1
N N4 8 0.0183 0.0999 0.3383 1
N N5 8 0.1377 0.6432 0.3687 1
] | 1.604 | 0.123 | 0.4076 | 0.1087 |
MP | SrCa5N4 | data_[Sr2Ca10N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.6986]
_cell_length_b [8.7572]
_cell_length_c [5.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SrCa5N4]
_chemical_formula_sum '[Sr2 Ca10 N8]'
_cell_volume [401.4010]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.2725 1
Ca Ca1 8 0.2491 0.1880 0.2534 1
Ca Ca2 2 0.0000 0.0000 0.7424 1
N N3 4 0.0000 0.2428 0.5093 1
N N4 4 0.2449 0.0000 0.9750 1
] | 0.421 | 0.121 | 0.1828 | 0.1073 |
MP | KAu(NO3)4 | data_[K2Au2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
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 [8.6604]
_cell_length_b [7.3453]
_cell_length_c [10.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAu(NO3)4]
_chemical_formula_sum '[K2 Au2 N8 O24]'
_cell_volume [568.5186]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1666 0.6076 0.3290 1
N N3 4 0.3030 0.2442 0.1615 1
O O4 4 0.0697 0.0160 0.7492 1
O O5 4 0.1700 0.6491 0.4587 1
O O6 4 0.2178 0.1061 0.1873 1
O O7 4 0.2449 0.2037 0.5318 1
O O8 4 0.2675 0.7042 0.3067 1
O O9 4 0.4350 0.1963 0.7755 1
] | 2.009 | 0.0 | 0.4561 | 0.0 |
MP | K2SnCl6 | data_[K8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2386]
_cell_length_b [10.2386]
_cell_length_c [10.2386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SnCl6]
_chemical_formula_sum '[K8 Sn4 Cl24]'
_cell_volume [1073.3053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2410 1
] | 2.471 | 0.008 | 0.5029 | 0.0128 |
MP | Ba(C4N3)2 | data_[Ba3C24N18]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [14.7782]
_cell_length_b [14.7782]
_cell_length_c [4.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ba(C4N3)2]
_chemical_formula_sum '[Ba3 C24 N18]'
_cell_volume [848.6922]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6562 1
Ba Ba1 1 0.0000 0.0000 0.4197 1
C C2 6 0.0945 0.3828 0.6908 1
C C3 6 0.0955 0.6312 0.1842 1
C C4 3 0.0000 0.2020 0.8511 1
C C5 3 0.0000 0.2906 0.7455 1
C C6 3 0.0000 0.6286 0.2258 1
C C7 3 0.0000 0.7207 0.3109 1
N N8 6 0.1725 0.4605 0.6435 1
N N9 6 0.1765 0.6355 0.1509 1
N N10 3 0.0000 0.1268 0.9353 1
N N11 3 0.0000 0.7970 0.3830 1
] | 3.505 | 0.229 | 0.5855 | 0.1722 |
MP | BaCeN2 | data_[Ba2Ce2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6980]
_cell_length_b [3.6980]
_cell_length_c [12.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaCeN2]
_chemical_formula_sum '[Ba2 Ce2 N4]'
_cell_volume [150.3526]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
N N2 4 0.3333 0.6667 0.4042 1
] | 0.648 | 0.0 | 0.2423 | 0.0 |
MP | MgFeO3 | data_[Mg6Fe6O18]
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 [R3]
_cell_length_a [5.0877]
_cell_length_b [5.0877]
_cell_length_c [13.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgFeO3]
_chemical_formula_sum '[Mg6 Fe6 O18]'
_cell_volume [311.2304]
_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
[
Mg Mg0 3 0.0000 0.0000 0.1400 1
Mg Mg1 3 0.0000 0.0000 0.8570 1
Fe Fe2 3 0.0000 0.0000 0.3438 1
Fe Fe3 3 0.0000 0.0000 0.6494 1
O O4 9 0.0108 0.2996 0.2539 1
O O5 9 0.0437 0.7028 0.4128 1
] | 0.229 | 0.114 | 0.1194 | 0.1026 |
MP | LaH18C3S3(O2F)9 | data_[La2H36C6S6O36F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
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 [P6_3/m]
_cell_length_a [14.1478]
_cell_length_b [14.1478]
_cell_length_c [7.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [LaH18C3S3(O2F)9]
_chemical_formula_sum '[La2 H36 C6 S6 O36 F18]'
_cell_volume [1288.1930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.2500 1
H H1 12 0.0967 0.6458 0.1432 1
H H2 12 0.1269 0.4913 0.0356 1
H H3 12 0.2264 0.5041 0.5790 1
C C4 6 0.0084 0.7782 0.7500 1
S S5 6 0.0607 0.6801 0.7500 1
O O6 12 0.0171 0.6176 0.5836 1
O O7 12 0.2042 0.5421 0.0077 1
O O8 6 0.1405 0.6527 0.2500 1
O O9 6 0.1798 0.7505 0.7500 1
F F10 12 0.0437 0.8422 0.6022 1
F F11 6 0.1021 0.2781 0.2500 1
] | 5.363 | 0.144 | 0.6907 | 0.1224 |
MP | KSr2Br5 | data_[K4Sr8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4239]
_cell_length_b [8.4942]
_cell_length_c [13.5887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSr2Br5]
_chemical_formula_sum '[K4 Sr8 Br20]'
_cell_volume [1087.7573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4956 0.5219 0.8224 1
Sr Sr1 4 0.0004 0.0227 0.6784 1
Sr Sr2 4 0.2495 0.5718 0.5062 1
Br Br3 4 0.0406 0.1608 0.8994 1
Br Br4 4 0.2173 0.1655 0.1833 1
Br Br5 4 0.2194 0.5452 0.0028 1
Br Br6 4 0.2279 0.6955 0.2845 1
Br Br7 4 0.4634 0.1625 0.9088 1
] | 4.233 | 0.0 | 0.6317 | 0.0 |
MP | Na3BiO3 | data_[Na24Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3410]
_cell_length_b [10.3541]
_cell_length_c [11.3385]
_cell_angle_alpha [71.4007]
_cell_angle_beta [66.5528]
_cell_angle_gamma [89.0743]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3BiO3]
_chemical_formula_sum '[Na24 Bi8 O24]'
_cell_volume [1047.0172]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1004 0.9096 0.4872 1
Na Na1 2 0.1059 0.6509 0.6599 1
Na Na2 2 0.1253 0.4813 0.8915 1
Na Na3 2 0.1364 0.3304 0.4146 1
Na Na4 2 0.2715 0.4955 0.0580 1
Na Na5 2 0.2777 0.5367 0.4453 1
Na Na6 2 0.3518 0.0773 0.4723 1
Na Na7 2 0.3900 0.8468 0.3590 1
Na Na8 2 0.4277 0.5907 0.6159 1
Na Na9 2 0.4354 0.2966 0.2261 1
Na Na10 2 0.4867 0.6722 0.1585 1
Na Na11 2 0.4886 0.0802 0.0865 1
Bi Bi12 2 0.1529 0.1775 0.1540 1
Bi Bi13 2 0.1641 0.7350 0.2349 1
Bi Bi14 2 0.2658 0.8342 0.7831 1
Bi Bi15 2 0.2899 0.2703 0.6792 1
O O16 2 0.0553 0.3607 0.1240 1
O O17 2 0.1137 0.7084 0.4408 1
O O18 2 0.1341 0.1366 0.3545 1
O O19 2 0.2063 0.4542 0.6822 1
O O20 2 0.2583 0.5511 0.2417 1
O O21 2 0.2640 0.8508 0.5919 1
O O22 2 0.3246 0.6350 0.8335 1
O O23 2 0.3311 0.2985 0.4736 1
O O24 2 0.3567 0.8656 0.1506 1
O O25 2 0.3609 0.2790 0.0619 1
O O26 2 0.4707 0.9335 0.7214 1
O O27 2 0.4956 0.3491 0.6365 1
] | 2.828 | 0.037 | 0.5343 | 0.0429 |
MP | Al2AgCl5O | data_[Al16Ag8Cl40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.5448]
_cell_length_b [12.5884]
_cell_length_c [13.3193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Al2AgCl5O]
_chemical_formula_sum '[Al16 Ag8 Cl40 O8]'
_cell_volume [1935.7078]
_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 0.0147 0.6048 0.0025 1
Al Al1 8 0.2057 0.0410 0.6355 1
Ag Ag2 8 0.0179 0.1512 0.1917 1
Cl Cl3 8 0.0542 0.2068 0.3839 1
Cl Cl4 8 0.1139 0.6900 0.8935 1
Cl Cl5 8 0.1325 0.0167 0.0743 1
Cl Cl6 8 0.1754 0.5295 0.2806 1
Cl Cl7 8 0.2124 0.2115 0.6432 1
O O8 8 0.0880 0.0114 0.5527 1
] | 3.441 | 0.0 | 0.5811 | 0.0 |
MP | Li10Si(PO6)2 | data_[Li20Si2P4O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [7.0394]
_cell_length_b [7.0394]
_cell_length_c [10.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Li10Si(PO6)2]
_chemical_formula_sum '[Li20 Si2 P4 O24]'
_cell_volume [514.4359]
_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 8 0.2288 0.2650 0.2975 1
Li Li1 8 0.2414 0.3001 0.0442 1
Li Li2 2 0.0000 0.0000 0.4300 1
Li Li3 2 0.5000 0.5000 0.0630 1
Si Si4 2 0.5000 0.5000 0.3092 1
P P5 2 0.0000 0.0000 0.1797 1
P P6 2 0.0000 0.5000 0.4940 1
O O7 4 0.0000 0.1775 0.7684 1
O O8 4 0.0000 0.1804 0.0922 1
O O9 4 0.0000 0.3137 0.4102 1
O O10 4 0.1870 0.5000 0.5731 1
O O11 4 0.3112 0.5000 0.9058 1
O O12 4 0.3115 0.5000 0.2126 1
] | 5.254 | 0.108 | 0.6856 | 0.0985 |
MP | BaLaCl5 | data_[Ba8La8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0239]
_cell_length_b [15.7739]
_cell_length_c [10.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLaCl5]
_chemical_formula_sum '[Ba8 La8 Cl40]'
_cell_volume [1624.3121]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2160 0.0297 0.7013 1
Ba Ba1 4 0.2849 0.0172 0.1747 1
La La2 4 0.0145 0.7347 0.1109 1
La La3 4 0.4381 0.7426 0.9621 1
Cl Cl4 4 0.0581 0.0841 0.9294 1
Cl Cl5 4 0.0771 0.2107 0.6661 1
Cl Cl6 4 0.0845 0.0617 0.3770 1
Cl Cl7 4 0.1956 0.6470 0.3547 1
Cl Cl8 4 0.2196 0.6343 0.0180 1
Cl Cl9 4 0.2686 0.6789 0.6960 1
Cl Cl10 4 0.2757 0.2429 0.4668 1
Cl Cl11 4 0.4709 0.0918 0.9351 1
Cl Cl12 4 0.4771 0.1724 0.2605 1
Cl Cl13 4 0.4782 0.0765 0.6042 1
] | 3.433 | 0.062 | 0.5805 | 0.0643 |
MP | Na5Sc(C2O7)2 | data_[Na10Sc2C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [7.4642]
_cell_length_b [7.4642]
_cell_length_c [11.5588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na5Sc(C2O7)2]
_chemical_formula_sum '[Na10 Sc2 C8 O28]'
_cell_volume [643.9825]
_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 8 0.1926 0.6962 0.7921 1
Na Na1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
C C3 8 0.1728 0.2868 0.9214 1
O O4 8 0.0853 0.2362 0.3790 1
O O5 8 0.0873 0.1719 0.8546 1
O O6 8 0.1581 0.2539 0.0324 1
O O7 4 0.0000 0.5000 0.1602 1
] | 0.446 | 0.116 | 0.1901 | 0.104 |
MP | LiI | data_[Li4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0257]
_cell_length_b [6.0257]
_cell_length_c [6.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li4 I4]'
_cell_volume [218.7875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
] | 4.231 | 0.029 | 0.6316 | 0.0354 |
MP | LiPaO3 | data_[Li1Pa1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3394]
_cell_length_b [4.3394]
_cell_length_c [4.3394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiPaO3]
_chemical_formula_sum '[Li1 Pa1 O3]'
_cell_volume [81.7153]
_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 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 3.195 | 0.0 | 0.5632 | 0.0 |
MP | NaFe2Mo2H3O10 | data_[Na2Fe4Mo4H6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6425]
_cell_length_b [6.6073]
_cell_length_c [7.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaFe2Mo2H3O10]
_chemical_formula_sum '[Na2 Fe4 Mo4 H6 O20]'
_cell_volume [440.0892]
_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 0.4997 0.0000 0.5004 1
Fe Fe1 4 0.2539 0.2449 0.9972 1
Mo Mo2 2 0.0832 0.0000 0.2885 1
Mo Mo3 2 0.4181 0.5000 0.7110 1
H H4 2 0.0241 0.5000 0.0164 1
H H5 2 0.1864 0.5000 0.2254 1
H H6 2 0.3239 0.0000 0.7836 1
O O7 4 0.0361 0.2220 0.7422 1
O O8 4 0.4650 0.2784 0.2593 1
O O9 2 0.1494 0.5000 0.0825 1
O O10 2 0.1685 0.0000 0.1180 1
O O11 2 0.2408 0.0000 0.5217 1
O O12 2 0.2629 0.5000 0.4751 1
O O13 2 0.3286 0.5000 0.8774 1
O O14 2 0.3571 0.0000 0.9245 1
] | 2.87 | 0.0 | 0.5378 | 0.0 |
MP | Ba3Ge2(B3O8)2 | data_[Ba3Ge2B6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1663]
_cell_length_b [7.7235]
_cell_length_c [8.7220]
_cell_angle_alpha [77.4023]
_cell_angle_beta [77.3811]
_cell_angle_gamma [88.1651]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Ge2(B3O8)2]
_chemical_formula_sum '[Ba3 Ge2 B6 O16]'
_cell_volume [331.3962]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3820 0.9205 0.2599 1
Ba Ba1 1 0.5000 0.5000 0.0000 1
Ge Ge2 2 0.2301 0.3295 0.4416 1
B B3 2 0.0296 0.4088 0.7528 1
B B4 2 0.0376 0.1962 0.0271 1
B B5 2 0.1899 0.7439 0.7050 1
O O6 2 0.0373 0.7985 0.5751 1
O O7 2 0.0866 0.7248 0.0983 1
O O8 2 0.1315 0.8651 0.8201 1
O O9 2 0.1350 0.5606 0.7950 1
O O10 2 0.2104 0.5440 0.3214 1
O O11 2 0.2303 0.3225 0.6445 1
O O12 2 0.3030 0.1777 0.0059 1
O O13 2 0.4799 0.7842 0.6255 1
] | 4.176 | 0.0 | 0.6284 | 0.0 |
MP | NdH16N7O19 | data_[Nd4H64N28O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.2396]
_cell_length_b [9.0958]
_cell_length_c [18.1309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NdH16N7O19]
_chemical_formula_sum '[Nd4 H64 N28 O76]'
_cell_volume [1814.9787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.4209 0.4418 0.0751 1
H H1 4 0.0754 0.3891 0.8765 1
H H2 4 0.1048 0.2718 0.2371 1
H H3 4 0.1275 0.4905 0.8116 1
H H4 4 0.1346 0.3736 0.0480 1
H H5 4 0.1441 0.0917 0.4050 1
H H6 4 0.1452 0.4576 0.5315 1
H H7 4 0.1468 0.3025 0.8150 1
H H8 4 0.1895 0.0643 0.1286 1
H H9 4 0.2016 0.1141 0.7295 1
H H10 4 0.2055 0.0777 0.5855 1
H H11 4 0.2188 0.3775 0.2412 1
H H12 4 0.2191 0.2059 0.3545 1
H H13 4 0.2213 0.0203 0.3424 1
H H14 4 0.2246 0.4094 0.8834 1
H H15 4 0.2960 0.0955 0.4242 1
H H16 4 0.3097 0.1619 0.7942 1
N N17 4 0.1428 0.3978 0.8463 1
N N18 4 0.2204 0.1053 0.3818 1
N N19 4 0.4103 0.2092 0.5650 1
N N20 4 0.4125 0.1745 0.1747 1
N N21 4 0.4153 0.4308 0.7338 1
N N22 4 0.4470 0.1853 0.9651 1
N N23 4 0.4502 0.4141 0.4238 1
O O24 4 0.0085 0.2480 0.6789 1
O O25 4 0.0090 0.0927 0.2055 1
O O26 4 0.0156 0.2381 0.0653 1
O O27 4 0.0304 0.0040 0.4585 1
O O28 4 0.0350 0.2932 0.5212 1
O O29 4 0.1527 0.0332 0.6164 1
O O30 4 0.1619 0.3363 0.2705 1
O O31 4 0.1913 0.4490 0.0366 1
O O32 4 0.2245 0.1309 0.7841 1
O O33 4 0.3202 0.2129 0.1232 1
O O34 4 0.3308 0.2950 0.5831 1
O O35 4 0.3336 0.4851 0.1956 1
O O36 4 0.3487 0.4114 0.4458 1
O O37 4 0.3508 0.2619 0.9632 1
O O38 4 0.3835 0.0790 0.5465 1
O O39 4 0.4034 0.3750 0.7943 1
O O40 4 0.4068 0.0699 0.2171 1
O O41 4 0.4543 0.0950 0.9146 1
O O42 4 0.4697 0.3328 0.3727 1
] | 3.493 | 0.093 | 0.5847 | 0.0879 |
MP | KCoH2CN4O7 | data_[K4Co4H8C4N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4558]
_cell_length_b [8.3892]
_cell_length_c [13.8813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCoH2CN4O7]
_chemical_formula_sum '[K4 Co4 H8 C4 N16 O28]'
_cell_volume [1095.6363]
_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 0.4492 0.2419 0.1949 1
Co Co1 4 0.0790 0.7386 0.1476 1
H H2 4 0.3531 0.5918 0.9381 1
H H3 4 0.4130 0.5020 0.4151 1
C C4 4 0.1709 0.2463 0.3495 1
N N5 4 0.0766 0.7495 0.5230 1
N N6 4 0.1208 0.7431 0.7719 1
N N7 4 0.2160 0.5504 0.1524 1
N N8 4 0.2352 0.5884 0.6406 1
O O9 4 0.0908 0.1247 0.8496 1
O O10 4 0.0930 0.1153 0.3519 1
O O11 4 0.1749 0.0727 0.6110 1
O O12 4 0.2189 0.0065 0.0729 1
O O13 4 0.3019 0.2467 0.3465 1
O O14 4 0.3352 0.5651 0.1983 1
O O15 4 0.3368 0.5812 0.7045 1
] | 0.713 | 1.146 | 0.2572 | 0.4907 |
MP | K3Nb(SO4)4 | data_[K12Nb4S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1595]
_cell_length_b [12.7552]
_cell_length_c [14.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3Nb(SO4)4]
_chemical_formula_sum '[K12 Nb4 S16 O64]'
_cell_volume [1549.4435]
_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 0.1075 0.0134 0.7708 1
K K1 4 0.1367 0.2500 0.0687 1
Nb Nb2 4 0.1489 0.2500 0.5103 1
S S3 8 0.2300 0.5446 0.0254 1
S S4 4 0.0694 0.7500 0.3422 1
S S5 4 0.1220 0.2500 0.3192 1
O O6 8 0.0973 0.0899 0.5047 1
O O7 8 0.1167 0.1545 0.2656 1
O O8 8 0.1248 0.6539 0.2999 1
O O9 8 0.1440 0.6521 0.0387 1
O O10 8 0.1665 0.0113 0.9485 1
O O11 8 0.2297 0.0151 0.1085 1
O O12 4 0.0102 0.7500 0.6071 1
O O13 4 0.1047 0.7500 0.4439 1
O O14 4 0.1215 0.2500 0.6508 1
O O15 4 0.2266 0.7500 0.8819 1
] | 2.966 | 0.0 | 0.5455 | 0.0 |
MP | La3SiAgSe7 | data_[La6Si2Ag2Se14]
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
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.9162]
_cell_length_b [10.9162]
_cell_length_c [6.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3SiAgSe7]
_chemical_formula_sum '[La6 Si2 Ag2 Se14]'
_cell_volume [632.1664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1247 0.3572 0.7402 1
Si Si1 2 0.3333 0.6667 0.3299 1
Ag Ag2 2 0.0000 0.0000 0.1938 1
Se Se3 6 0.0925 0.2678 0.2262 1
Se Se4 6 0.1113 0.5881 0.4774 1
Se Se5 2 0.3333 0.6667 0.9589 1
] | 1.653 | 0.0 | 0.4139 | 0.0 |
MP | Li3V2(OF)4 | data_[Li6V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9878]
_cell_length_b [7.3456]
_cell_length_c [7.7568]
_cell_angle_alpha [101.7123]
_cell_angle_beta [90.1082]
_cell_angle_gamma [90.1161]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V2(OF)4]
_chemical_formula_sum '[Li6 V4 O8 F8]'
_cell_volume [278.2782]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2345 0.5322 0.9094 1
Li Li1 1 0.2539 0.8591 0.6349 1
Li Li2 1 0.2673 0.3225 0.6052 1
Li Li3 1 0.7381 0.9686 0.0875 1
Li Li4 1 0.7570 0.6400 0.3717 1
Li Li5 1 0.7664 0.1763 0.3973 1
V V6 1 0.2341 0.8317 0.1748 1
V V7 1 0.2609 0.3268 0.1670 1
V V8 1 0.7261 0.6719 0.8381 1
V V9 1 0.7674 0.1775 0.8439 1
O O10 1 0.0485 0.3032 0.9531 1
O O11 1 0.1028 0.0506 0.1876 1
O O12 1 0.3697 0.5518 0.1744 1
O O13 1 0.4465 0.7908 0.9538 1
O O14 1 0.5586 0.1919 0.0312 1
O O15 1 0.6033 0.4499 0.8118 1
O O16 1 0.8751 0.9521 0.8258 1
O O17 1 0.9345 0.7009 0.0309 1
F F18 1 0.0651 0.5908 0.7018 1
F F19 1 0.0843 0.7977 0.3988 1
F F20 1 0.4351 0.2976 0.3871 1
F F21 1 0.4539 0.1059 0.6838 1
F F22 1 0.5747 0.9105 0.2951 1
F F23 1 0.5903 0.7025 0.6073 1
F F24 1 0.9319 0.2019 0.6146 1
F F25 1 0.9421 0.3953 0.3130 1
] | 1.33 | 0.078 | 0.3692 | 0.0768 |
MP | NaCa(PO3)3 | data_[Na2Ca2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8106]
_cell_length_b [7.0424]
_cell_length_c [7.7413]
_cell_angle_alpha [83.5304]
_cell_angle_beta [81.2980]
_cell_angle_gamma [82.7515]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCa(PO3)3]
_chemical_formula_sum '[Na2 Ca2 P6 O18]'
_cell_volume [362.4278]
_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 0.4665 0.3726 0.3383 1
Ca Ca1 2 0.0128 0.7276 0.6383 1
P P2 2 0.1677 0.2021 0.7233 1
P P3 2 0.1887 0.6648 0.0538 1
P P4 2 0.3849 0.8842 0.2788 1
O O5 2 0.0429 0.2425 0.9124 1
O O6 2 0.0846 0.0427 0.6544 1
O O7 2 0.1720 0.3830 0.5965 1
O O8 2 0.2139 0.4851 0.1756 1
O O9 2 0.2349 0.6578 0.8589 1
O O10 2 0.3106 0.8288 0.1039 1
O O11 2 0.3196 0.0923 0.2989 1
O O12 2 0.3405 0.7337 0.4301 1
O O13 2 0.3774 0.1369 0.7897 1
] | 5.449 | 0.0 | 0.6947 | 0.0 |
MP | Gd3NbO7 | data_[Gd12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7815]
_cell_length_b [7.4496]
_cell_length_c [7.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd3NbO7]
_chemical_formula_sum '[Gd12 Nb4 O28]'
_cell_volume [610.8276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2291 0.2897 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1289 0.3086 0.5374 1
O O4 8 0.1318 0.0226 0.2500 1
O O5 4 0.0000 0.4193 0.2500 1
] | 2.231 | 0.023 | 0.4796 | 0.0295 |
MP | K2TlCl5O2 | data_[K8Tl4Cl20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8852]
_cell_length_b [12.8390]
_cell_length_c [8.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2TlCl5O2]
_chemical_formula_sum '[K8 Tl4 Cl20 O8]'
_cell_volume [1082.8918]
_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 0.0355 0.1444 0.4255 1
K K1 4 0.4111 0.6791 0.0191 1
Tl Tl2 4 0.2085 0.5144 0.4755 1
Cl Cl3 4 0.0162 0.5618 0.6889 1
Cl Cl4 4 0.1773 0.6943 0.3414 1
Cl Cl5 4 0.2293 0.1757 0.0854 1
Cl Cl6 4 0.3180 0.0394 0.6768 1
Cl Cl7 4 0.3989 0.5838 0.6483 1
O O8 4 0.2119 0.5054 0.0466 1
O O9 4 0.4437 0.2140 0.2027 1
] | 0.376 | 0.626 | 0.1693 | 0.3419 |
MP | Zn2Ga2S5 | data_[Zn4Ga4S10]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6992]
_cell_length_b [3.6992]
_cell_length_c [30.2607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn2Ga2S5]
_chemical_formula_sum '[Zn4 Ga4 S10]'
_cell_volume [358.6083]
_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 4 0.0000 0.0000 0.2006 1
Ga Ga1 4 0.3333 0.6667 0.9137 1
S S2 4 0.3333 0.6667 0.4473 1
S S3 4 0.3333 0.6667 0.8405 1
S S4 2 0.3333 0.6667 0.2500 1
] | 0.76 | 0.139 | 0.2675 | 0.1192 |
MP | Sr5(PbN3)2 | data_[Sr20Pb8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6627]
_cell_length_b [6.4748]
_cell_length_c [14.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(PbN3)2]
_chemical_formula_sum '[Sr20 Pb8 N24]'
_cell_volume [1093.9977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0898 0.2477 0.0185 1
Sr Sr1 8 0.1487 0.0995 0.7148 1
Sr Sr2 4 0.0000 0.3738 0.2500 1
Pb Pb3 8 0.2111 0.1288 0.4144 1
N N4 8 0.0336 0.0447 0.3674 1
N N5 8 0.1577 0.4885 0.6690 1
N N6 8 0.2398 0.4822 0.4378 1
] | 1.016 | 0.361 | 0.3178 | 0.2375 |
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