Material ID
string | Reduced Formula
string | CIF
string | SLME
string | norm_SLME
string |
|---|---|---|---|---|
mp-27356
|
AsO2
|
data_[As8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6148]
_cell_length_b [5.2635]
_cell_length_c [7.2948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AsO2]
_chemical_formula_sum '[As8 O16]'
_cell_volume [330.7762]
_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
[
As As0 4 0.0741 0.2500 0.1699 1
As As1 4 0.2341 0.7500 0.3007 1
O O2 8 0.0881 0.5043 0.3179 1
O O3 4 0.0910 0.7500 0.9427 1
O O4 4 0.2479 0.2500 0.0508 1
]
|
0.0
|
0.0
|
mp-569677
|
Sr2IN
|
data_[Sr6I3N3]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0222]
_cell_length_b [4.0222]
_cell_length_c [23.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2IN]
_chemical_formula_sum '[Sr6 I3 N3]'
_cell_volume [325.9165]
_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 6 0.0000 0.0000 0.2233 1
I I1 3 0.0000 0.0000 0.0000 1
N N2 3 -0.0000 -0.0000 0.5000 1
]
|
5.34
|
0.1609
|
mp-23192
|
HgI2
|
data_[Hg2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [4.4604]
_cell_length_b [4.4604]
_cell_length_c [12.8676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [HgI2]
_chemical_formula_sum '[Hg2 I4]'
_cell_volume [256.0029]
_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
[
Hg Hg0 2 0.0000 0.0000 0.5000 1
I I1 4 0.0000 0.5000 0.3632 1
]
|
16.1
|
0.4851
|
mp-569465
|
Cs2Nb6PbCl18
|
data_[Cs6Nb18Pb3Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7016]
_cell_length_b [9.7016]
_cell_length_c [26.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs2Nb6PbCl18]
_chemical_formula_sum '[Cs6 Nb18 Pb3 Cl54]'
_cell_volume [2184.6890]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.2770 1
Nb Nb1 18 0.0350 0.1906 0.5448 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0228 0.2599 0.9361 1
Cl Cl4 18 0.0408 0.2243 0.3943 1
Cl Cl5 18 0.0675 0.2605 0.1662 1
]
|
30.682
|
0.9244
|
mp-29320
|
Te3SeO8
|
data_[Te6Se2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8787]
_cell_length_b [6.9417]
_cell_length_c [11.5861]
_cell_angle_alpha [78.2288]
_cell_angle_beta [78.8603]
_cell_angle_gamma [69.7447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te3SeO8]
_chemical_formula_sum '[Te6 Se2 O16]'
_cell_volume [357.1538]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1055 0.4650 0.8072 1
Te Te1 2 0.1452 0.8639 0.3047 1
Te Te2 2 0.4941 0.7420 0.5735 1
Se Se3 2 0.3488 0.8276 0.9067 1
O O4 2 0.0193 0.3542 0.6721 1
O O5 2 0.0767 0.0513 0.8587 1
O O6 2 0.1624 0.6779 0.6797 1
O O7 2 0.1746 0.6430 0.9284 1
O O8 2 0.2562 0.0252 0.5674 1
O O9 2 0.3497 0.6913 0.4443 1
O O10 2 0.4137 0.2239 0.2201 1
O O11 2 0.4897 0.6947 0.1976 1
]
|
0.288
|
0.0087
|
mp-8900
|
K2VAgS4
|
data_[K16V8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7946]
_cell_length_b [13.0130]
_cell_length_c [22.3583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VAgS4]
_chemical_formula_sum '[K16 V8 Ag8 S32]'
_cell_volume [1685.9456]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.1805 1
V V1 8 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0465 0.1497 0.3071 1
]
|
17.681
|
0.5327
|
mp-3622
|
Na2PdF4
|
data_[Na4Pd2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3699]
_cell_length_b [5.5658]
_cell_length_c [9.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2PdF4]
_chemical_formula_sum '[Na4 Pd2 F8]'
_cell_volume [185.3299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2815 0.5449 0.8487 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
F F2 4 0.2142 0.6922 0.0740 1
F F3 4 0.2163 0.1792 0.1621 1
]
|
0.213
|
0.0064
|
mp-541097
|
Zr3Pb(O2F3)2
|
data_[Zr24Pb8O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0888]
_cell_length_b [11.0888]
_cell_length_c [11.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zr3Pb(O2F3)2]
_chemical_formula_sum '[Zr24 Pb8 O32 F48]'
_cell_volume [1363.4798]
_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
[
Zr Zr0 24 0.0000 0.0000 0.2229 1
Pb Pb1 8 0.2500 0.2500 0.2500 1
O O2 32 0.1158 0.1158 0.8842 1
F F3 48 0.0000 0.1640 0.3360 1
]
|
0.0
|
0.0
|
mp-1194571
|
In2O3
|
data_[In16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5275]
_cell_length_b [5.7045]
_cell_length_c [15.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [In2O3]
_chemical_formula_sum '[In16 O24]'
_cell_volume [503.5572]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.0000 0.2040 0.0706 1
In In1 8 0.0023 0.2419 0.8182 1
O O2 8 0.1408 0.1232 0.2018 1
O O3 8 0.1470 0.6578 0.5524 1
O O4 8 0.2058 0.5231 0.8755 1
]
|
9.655
|
0.2909
|
mp-8756
|
KLiSe
|
data_[K2Li2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5015]
_cell_length_b [4.5015]
_cell_length_c [7.2071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KLiSe]
_chemical_formula_sum '[K2 Li2 Se2]'
_cell_volume [146.0403]
_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 0.5000 0.3376 1
Li Li1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.8080 1
]
|
1.486
|
0.0448
|
mp-29803
|
SiH
|
data_[Si2H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8653]
_cell_length_b [3.8653]
_cell_length_c [5.7322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SiH]
_chemical_formula_sum '[Si2 H2]'
_cell_volume [74.1679]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.3333 0.6667 0.0628 1
H H1 2 0.3333 0.6667 0.3229 1
]
|
3.92
|
0.1181
|
mp-6228
|
Na2TiGeO5
|
data_[Na4Ti2Ge2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.7185]
_cell_length_b [6.7185]
_cell_length_c [5.2381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Na2TiGeO5]
_chemical_formula_sum '[Na4 Ti2 Ge2 O10]'
_cell_volume [236.4399]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.2500 0.0000 1
Ti Ti1 2 0.0000 0.5000 0.4276 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2161 0.3055 1
O O4 2 0.0000 0.5000 0.7558 1
]
|
0.0
|
0.0
|
mp-14038
|
Rb2NaRhF6
|
data_[Rb8Na4Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6652]
_cell_length_b [8.6652]
_cell_length_c [8.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaRhF6]
_chemical_formula_sum '[Rb8 Na4 Rh4 F24]'
_cell_volume [650.6271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2334 1
]
|
0.0
|
0.0
|
mp-632711
|
InHO2
|
data_[In2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.5239]
_cell_length_b [5.2806]
_cell_length_c [3.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [InHO2]
_chemical_formula_sum '[In2 H2 O4]'
_cell_volume [78.5590]
_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
[
In In0 2 0.0000 0.0000 0.0000 1
H H1 2 0.0000 0.5000 0.0000 1
O O2 4 0.2203 0.3694 0.0000 1
]
|
1.052
|
0.0317
|
mp-6304
|
Sr2GaSbO6
|
data_[Sr4Ga2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5946]
_cell_length_b [5.5946]
_cell_length_c [8.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2GaSbO6]
_chemical_formula_sum '[Sr4 Ga2 Sb2 O12]'
_cell_volume [253.7122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2081 0.7086 0.0000 1
O O4 4 0.0000 0.0000 0.2521 1
]
|
2.299
|
0.0693
|
mp-17154
|
Rb3SbS4
|
data_[Rb12Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6199]
_cell_length_b [11.1960]
_cell_length_c [9.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3SbS4]
_chemical_formula_sum '[Rb12 Sb4 S16]'
_cell_volume [1067.9222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0593 0.0428 0.2952 1
Rb Rb1 4 0.1400 0.7500 0.0786 1
Sb Sb2 4 0.2200 0.7500 0.5175 1
S S3 8 0.1581 0.0766 0.9607 1
S S4 4 0.0019 0.7500 0.4101 1
S S5 4 0.1871 0.7500 0.7518 1
]
|
2.546
|
0.0767
|
mp-27150
|
Mg2V2O7
|
data_[Mg4V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9499]
_cell_length_b [5.4066]
_cell_length_c [10.5612]
_cell_angle_alpha [101.2364]
_cell_angle_beta [102.1718]
_cell_angle_gamma [98.6206]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2V2O7]
_chemical_formula_sum '[Mg4 V4 O14]'
_cell_volume [265.5592]
_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 0.4252 0.2118 0.4174 1
Mg Mg1 2 0.4868 0.2099 0.9148 1
V V2 2 0.0371 0.3506 0.6413 1
V V3 2 0.1448 0.2037 0.1347 1
O O4 2 0.0981 0.3732 0.2898 1
O O5 2 0.1769 0.2375 0.7685 1
O O6 2 0.2079 0.9226 0.9590 1
O O7 2 0.2368 0.8836 0.4601 1
O O8 2 0.2928 0.4456 0.5632 1
O O9 2 0.3092 0.4239 0.0682 1
O O10 2 0.3751 0.0410 0.2156 1
]
|
0.191
|
0.0058
|
mp-7895
|
Rb2O2
|
data_[Rb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1868]
_cell_length_b [5.9768]
_cell_length_c [7.0766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2O2]
_chemical_formula_sum '[Rb4 O4]'
_cell_volume [177.0821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2563 1
O O1 4 0.0000 0.3731 0.0000 1
]
|
0.773
|
0.0233
|
mp-8630
|
SbIrS
|
data_[Sb4Ir4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0743]
_cell_length_b [6.0743]
_cell_length_c [6.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SbIrS]
_chemical_formula_sum '[Sb4 Ir4 S4]'
_cell_volume [224.1292]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1222 0.6222 0.8778 1
Ir Ir1 4 0.0117 0.0117 0.0117 1
S S2 4 0.1166 0.8834 0.3834 1
]
|
14.261
|
0.4297
|
mp-4187
|
Ge2N2O
|
data_[Ge8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.3406]
_cell_length_b [5.7736]
_cell_length_c [5.1268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge8 N8 O4]'
_cell_volume [276.4824]
_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
[
Ge Ge0 8 0.1749 0.1548 0.3823 1
N N1 8 0.2077 0.1284 0.7319 1
O O2 4 0.0000 0.2422 0.2996 1
]
|
0.0
|
0.0
|
mp-16060
|
AgAuF4
|
data_[Ag4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.7145]
_cell_length_b [5.7145]
_cell_length_c [10.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AgAuF4]
_chemical_formula_sum '[Ag4 Au4 F16]'
_cell_volume [350.2307]
_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 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1722 0.3278 0.1287 1
]
|
10.158
|
0.306
|
mp-570340
|
AgAuCl4
|
data_[Ag4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7669]
_cell_length_b [4.1479]
_cell_length_c [13.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgAuCl4]
_chemical_formula_sum '[Ag4 Au4 Cl16]'
_cell_volume [618.2274]
_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 0.4952 0.2500 1
Au Au1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.1151 0.0427 0.9076 1
Cl Cl3 8 0.1332 0.3121 0.1489 1
]
|
16.235
|
0.4891
|
mp-28947
|
NaSn2Cl5
|
data_[Na4Sn8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.3546]
_cell_length_b [11.9699]
_cell_length_c [8.7359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NaSn2Cl5]
_chemical_formula_sum '[Na4 Sn8 Cl20]'
_cell_volume [873.6266]
_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 0.0000 0.5000 0.2524 1
Sn Sn1 4 0.0474 0.1683 0.0000 1
Sn Sn2 4 0.0481 0.1735 0.5000 1
Cl Cl3 8 0.1699 0.2935 0.2827 1
Cl Cl4 4 0.0000 0.0000 0.2022 1
Cl Cl5 4 0.1633 0.5997 0.5000 1
Cl Cl6 4 0.1856 0.5647 0.0000 1
]
|
0.148
|
0.0045
|
mp-27828
|
Cs2TiCl6
|
data_[Cs8Ti4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3484]
_cell_length_b [10.3484]
_cell_length_c [10.3484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TiCl6]
_chemical_formula_sum '[Cs8 Ti4 Cl24]'
_cell_volume [1108.1894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2276 1
]
|
0.972
|
0.0293
|
mp-21241
|
Cr2ReO6
|
data_[Cr4Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6102]
_cell_length_b [4.6102]
_cell_length_c [9.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Cr2ReO6]
_chemical_formula_sum '[Cr4 Re2 O12]'
_cell_volume [194.6885]
_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
[
Cr Cr0 4 0.0000 0.0000 0.3341 1
Re Re1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1922 0.8078 0.1620 1
O O3 4 0.2052 0.7948 0.5000 1
]
|
18.827
|
0.5672
|
mp-19419
|
LiFeO2
|
data_[Li3Fe3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9425]
_cell_length_b [2.9425]
_cell_length_c [14.4421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiFeO2]
_chemical_formula_sum '[Li3 Fe3 O6]'
_cell_volume [108.2921]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
Fe Fe1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2443 1
]
|
0.0
|
0.0
|
mp-17228
|
K2Ni3S4
|
data_[K16Ni24S32]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7260]
_cell_length_b [10.0308]
_cell_length_c [25.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Ni3S4]
_chemical_formula_sum '[K16 Ni24 S32]'
_cell_volume [1490.6713]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.4214 1
Ni Ni1 16 0.0000 0.0000 0.2494 1
Ni Ni2 8 0.0000 0.0000 0.0000 1
S S3 32 0.0039 0.1662 0.9444 1
]
|
25.166
|
0.7582
|
mp-865980
|
CsAgPSe3
|
data_[Cs4Ag4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9652]
_cell_length_b [12.7433]
_cell_length_c [10.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAgPSe3]
_chemical_formula_sum '[Cs4 Ag4 P4 Se12]'
_cell_volume [777.6688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2635 0.6688 0.0153 1
Ag Ag1 4 0.3178 0.0590 0.8615 1
P P2 4 0.1499 0.0399 0.1123 1
Se Se3 4 0.0073 0.0888 0.2435 1
Se Se4 4 0.2589 0.1778 0.0410 1
Se Se5 4 0.4271 0.5796 0.7450 1
]
|
8.928
|
0.269
|
mp-1101909
|
VCl5
|
data_[V2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1238]
_cell_length_b [6.6334]
_cell_length_c [8.9486]
_cell_angle_alpha [109.1716]
_cell_angle_beta [90.8496]
_cell_angle_gamma [116.1771]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCl5]
_chemical_formula_sum '[V2 Cl10]'
_cell_volume [302.6128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3943 0.2786 0.2782 1
Cl Cl1 2 0.0670 0.9333 0.1729 1
Cl Cl2 2 0.2014 0.4833 0.2531 1
Cl Cl3 2 0.2667 0.3208 0.5428 1
Cl Cl4 2 0.3849 0.8718 0.6497 1
Cl Cl5 2 0.4276 0.6816 0.9241 1
]
|
23.112
|
0.6963
|
mp-1200935
|
Ba2GaSbTe5
|
data_[Ba8Ga4Sb4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6736]
_cell_length_b [9.7855]
_cell_length_c [9.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2GaSbTe5]
_chemical_formula_sum '[Ba8 Ga4 Sb4 Te20]'
_cell_volume [1337.2337]
_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 0.1741 0.5072 0.8778 1
Ga Ga1 4 0.1000 0.2500 0.1648 1
Sb Sb2 4 0.0288 0.2500 0.5171 1
Te Te3 8 0.0606 0.0345 0.3231 1
Te Te4 4 0.0102 0.7500 0.0476 1
Te Te5 4 0.2121 0.7500 0.6027 1
Te Te6 4 0.2245 0.2500 0.6188 1
]
|
29.253
|
0.8813
|
mp-10417
|
KSbO2
|
data_[K4Sb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8661]
_cell_length_b [8.2838]
_cell_length_c [5.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSbO2]
_chemical_formula_sum '[K4 Sb4 O8]'
_cell_volume [299.1349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3657 0.2500 1
Sb Sb1 4 0.0000 0.0988 0.7500 1
O O2 8 0.1812 0.0514 0.2179 1
]
|
3.145
|
0.0948
|
mp-29469
|
Pd(Se3Cl)2
|
data_[Pd2Se12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9538]
_cell_length_b [8.6023]
_cell_length_c [13.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(Se3Cl)2]
_chemical_formula_sum '[Pd2 Se12 Cl4]'
_cell_volume [552.4487]
_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
Se Se1 4 0.0055 0.1312 0.3605 1
Se Se2 4 0.1609 0.7323 0.9934 1
Se Se3 4 0.1797 0.1213 0.6472 1
Cl Cl4 4 0.3542 0.0367 0.1444 1
]
|
15.032
|
0.4529
|
mp-1188875
|
Te6IrI3
|
data_[Te36Ir6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.5570]
_cell_length_b [16.5570]
_cell_length_c [10.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6IrI3]
_chemical_formula_sum '[Te36 Ir6 I18]'
_cell_volume [2385.7179]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 36 0.0685 0.1531 0.0963 1
Ir Ir1 6 0.0000 0.0000 0.2500 1
I I2 18 0.0000 0.2570 0.7500 1
]
|
32.072
|
0.9663
|
mp-726
|
SeO2
|
data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.3719]
_cell_length_b [8.3719]
_cell_length_c [5.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [356.2293]
_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
[
Se Se0 8 0.1354 0.2074 0.0000 1
O O1 8 0.0572 0.8262 0.0000 1
O O2 8 0.1391 0.3609 0.2500 1
]
|
0.0
|
0.0
|
mp-21896
|
Na2W2O7
|
data_[Na8W8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8785]
_cell_length_b [27.3379]
_cell_length_c [5.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2W2O7]
_chemical_formula_sum '[Na8 W8 O28]'
_cell_volume [585.7084]
_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 0.0000 0.0537 0.3849 1
Na Na1 4 0.0000 0.2165 0.9290 1
W W2 4 0.0000 0.3421 0.9051 1
W W3 4 0.0000 0.4472 0.3931 1
O O4 4 0.0000 0.0468 0.8913 1
O O5 4 0.0000 0.1459 0.3898 1
O O6 4 0.0000 0.2914 0.6956 1
O O7 4 0.0000 0.3077 0.1808 1
O O8 4 0.0000 0.3947 0.6046 1
O O9 4 0.0000 0.4102 0.1048 1
O O10 4 0.0000 0.4921 0.6795 1
]
|
0.601
|
0.0181
|
mp-29558
|
Bi3ClO4
|
data_[Bi12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6056]
_cell_length_b [5.7981]
_cell_length_c [5.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3ClO4]
_chemical_formula_sum '[Bi12 Cl4 O16]'
_cell_volume [630.4551]
_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
[
Bi Bi0 8 0.1447 0.2033 0.9386 1
Bi Bi1 4 0.0000 0.2952 0.2500 1
Cl Cl2 4 0.2500 0.2500 0.5000 1
O O3 8 0.0663 0.4337 0.9929 1
O O4 8 0.0899 0.0412 0.6025 1
]
|
0.95
|
0.0286
|
mp-15339
|
Sr3As4
|
data_[Sr24As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.9377]
_cell_length_b [17.9835]
_cell_length_c [6.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sr3As4]
_chemical_formula_sum '[Sr24 As32]'
_cell_volume [1617.0143]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0023 0.3328 0.7756 1
Sr Sr1 8 0.0000 0.0000 0.7481 1
As As2 16 0.0856 0.0020 0.2485 1
As As3 16 0.0860 0.1705 0.7672 1
]
|
26.237
|
0.7905
|
mp-4710
|
Hg3(BO3)2
|
data_[Hg18B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9819]
_cell_length_b [8.9819]
_cell_length_c [13.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Hg3(BO3)2]
_chemical_formula_sum '[Hg18 B12 O36]'
_cell_volume [910.4800]
_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
[
Hg Hg0 18 0.0000 0.3544 0.7500 1
B B1 12 0.0000 0.0000 0.1121 1
O O2 36 0.0740 0.1762 0.8881 1
]
|
0.125
|
0.0038
|
mp-14506
|
Al7Te10
|
data_[Al42Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.6928]
_cell_length_b [14.6928]
_cell_length_c [18.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Al7Te10]
_chemical_formula_sum '[Al42 Te60]'
_cell_volume [3392.1109]
_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
[
Al Al0 18 0.0072 0.5935 0.2490 1
Al Al1 18 0.0761 0.8830 0.7710 1
Al Al2 6 0.0000 0.0000 0.5718 1
Te Te3 18 0.0320 0.5648 0.8920 1
Te Te4 18 0.0613 0.1902 0.6299 1
Te Te5 9 0.0000 0.4192 0.5000 1
Te Te6 9 0.0000 0.8206 0.0000 1
Te Te7 6 0.0000 0.0000 0.8284 1
]
|
16.86
|
0.508
|
mp-1072104
|
GeO2
|
data_[Ge2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4288]
_cell_length_b [4.5266]
_cell_length_c [2.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge2 O4]'
_cell_volume [58.2318]
_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
[
Ge Ge0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2047 0.8185 0.5000 1
]
|
0.558
|
0.0168
|
mp-13383
|
ScAg(PSe3)2
|
data_[Sc2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.5350]
_cell_length_b [6.5350]
_cell_length_c [15.1689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ScAg(PSe3)2]
_chemical_formula_sum '[Sc2 Ag2 P4 Se12]'
_cell_volume [561.0232]
_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
[
Sc Sc0 2 0.0000 0.0000 0.2500 1
Ag Ag1 2 0.3333 0.6667 0.7500 1
P P2 4 0.3333 0.6667 0.1757 1
Se Se3 12 0.0240 0.3286 0.1331 1
]
|
10.105
|
0.3044
|
mp-578604
|
NaCrO2
|
data_[Na3Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9908]
_cell_length_b [2.9908]
_cell_length_c [15.7623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCrO2]
_chemical_formula_sum '[Na3 Cr3 O6]'
_cell_volume [122.1032]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Cr Cr1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2672 1
]
|
0.0
|
0.0
|
mp-8976
|
Cu2WS4
|
data_[Cu2W1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.4140]
_cell_length_b [5.4140]
_cell_length_c [5.4839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cu2WS4]
_chemical_formula_sum '[Cu2 W1 S4]'
_cell_volume [160.7421]
_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
[
Cu Cu0 2 0.0000 0.5000 0.0000 1
W W1 1 0.0000 0.0000 0.0000 1
S S2 4 0.2382 0.2382 0.7648 1
]
|
10.271
|
0.3094
|
mp-606393
|
NbBr3O
|
data_[Nb4Br12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [11.8754]
_cell_length_b [11.8754]
_cell_length_c [3.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [NbBr3O]
_chemical_formula_sum '[Nb4 Br12 O4]'
_cell_volume [555.4137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1240 0.3760 0.2022 1
Br Br1 8 0.1029 0.1715 0.2529 1
Br Br2 4 0.1034 0.6034 0.2605 1
O O3 4 0.1145 0.3855 0.7442 1
]
|
4.283
|
0.129
|
mp-644
|
K5Te3
|
data_[K20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.7700]
_cell_length_b [13.7700]
_cell_length_c [6.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5Te3]
_chemical_formula_sum '[K20 Te12]'
_cell_volume [1219.6745]
_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 0.0882 0.7811 0.5000 1
K K1 8 0.0913 0.2244 0.0000 1
K K2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.1551 0.3438 0.5000 1
Te Te4 4 0.0000 0.0000 0.2203 1
]
|
7.956
|
0.2397
|
mp-15223
|
Cs2NbCuSe4
|
data_[Cs16Nb8Cu8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8286]
_cell_length_b [14.9646]
_cell_length_c [26.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2NbCuSe4]
_chemical_formula_sum '[Cs16 Nb8 Cu8 Se32]'
_cell_volume [2274.4352]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.3222 1
Nb Nb1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0045 0.1566 0.8033 1
]
|
5.896
|
0.1776
|
mp-1071032
|
GeS2
|
data_[Ge2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [3.4873]
_cell_length_b [3.4873]
_cell_length_c [11.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [GeS2]
_chemical_formula_sum '[Ge2 S4]'
_cell_volume [138.4043]
_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
[
Ge Ge0 2 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.5000 0.3765 1
]
|
9.697
|
0.2921
|
mp-30107
|
RbNb4Cl11
|
data_[Rb2Nb8Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.2799]
_cell_length_b [6.9650]
_cell_length_c [6.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [RbNb4Cl11]
_chemical_formula_sum '[Rb2 Nb8 Cl22]'
_cell_volume [768.0442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2500 0.5000 0.9846 1
Nb Nb1 4 0.0000 0.2137 0.5000 1
Nb Nb2 4 0.1410 0.0000 0.3810 1
Cl Cl3 8 0.0796 0.2529 0.1839 1
Cl Cl4 4 0.0830 0.5000 0.6415 1
Cl Cl5 4 0.0854 0.0000 0.7174 1
Cl Cl6 4 0.2500 0.2336 0.5199 1
Cl Cl7 2 0.2500 0.0000 0.0936 1
]
|
26.687
|
0.804
|
mp-17272
|
NbCuO3
|
data_[Nb8Cu8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6235]
_cell_length_b [8.5923]
_cell_length_c [6.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuO3]
_chemical_formula_sum '[Nb8 Cu8 O24]'
_cell_volume [558.3895]
_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
[
Nb Nb0 4 0.0000 0.2022 0.0000 1
Nb Nb1 4 0.2475 0.5000 0.7650 1
Cu Cu2 4 0.0000 0.1528 0.5000 1
Cu Cu3 4 0.2174 0.0000 0.7085 1
O O4 8 0.0966 0.1643 0.2646 1
O O5 8 0.1311 0.3384 0.8892 1
O O6 4 0.1280 0.0000 0.9446 1
O O7 4 0.1811 0.5000 0.5113 1
]
|
26.232
|
0.7903
|
mp-7937
|
NaNbS2
|
data_[Na2Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4267]
_cell_length_b [3.4267]
_cell_length_c [14.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaNbS2]
_chemical_formula_sum '[Na2 Nb2 S4]'
_cell_volume [143.9586]
_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 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
S S2 4 0.3333 0.6667 0.1398 1
]
|
12.92
|
0.3893
|
mp-4351
|
K2B2S7
|
data_[K8B8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8974]
_cell_length_b [6.8491]
_cell_length_c [11.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2B2S7]
_chemical_formula_sum '[K8 B8 S28]'
_cell_volume [1011.3210]
_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 0.1014 0.7697 0.0230 1
B B1 8 0.1164 0.2749 0.8511 1
S S2 8 0.0772 0.0197 0.7702 1
S S3 8 0.1366 0.2945 0.0249 1
S S4 8 0.2312 0.3758 0.8413 1
S S5 4 0.0000 0.4542 0.7500 1
]
|
0.102
|
0.0031
|
mp-1104888
|
Zn(AgI2)2
|
data_[Zn2Ag4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.0853]
_cell_length_b [7.6739]
_cell_length_c [7.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zn(AgI2)2]
_chemical_formula_sum '[Zn2 Ag4 I8]'
_cell_volume [511.9221]
_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 2 0.0000 0.3285 0.8763 1
Ag Ag1 4 0.2465 0.8244 0.8728 1
I I2 4 0.2446 0.1793 0.9867 1
I I3 2 0.0000 0.3436 0.5193 1
I I4 2 0.0000 0.6439 0.0179 1
]
|
2.986
|
0.09
|
mp-542734
|
Rh2O3
|
data_[Rh12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.1432]
_cell_length_b [5.1432]
_cell_length_c [13.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh12 O18]'
_cell_volume [318.1448]
_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
[
Rh Rh0 12 0.0000 0.0000 0.1508 1
O O1 18 0.0000 0.2999 0.7500 1
]
|
16.341
|
0.4923
|
mp-1018651
|
Ba2H3I
|
data_[Ba2H3I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5364]
_cell_length_b [4.5364]
_cell_length_c [8.1196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2H3I]
_chemical_formula_sum '[Ba2 H3 I1]'
_cell_volume [144.7059]
_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 0.3333 0.6667 0.3153 1
H H1 2 0.3333 0.6667 0.6439 1
H H2 1 0.0000 0.0000 0.5000 1
I I3 1 0.0000 0.0000 0.0000 1
]
|
1.495
|
0.045
|
mp-10614
|
SrLiP
|
data_[Sr1Li1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2955]
_cell_length_b [4.2955]
_cell_length_c [4.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrLiP]
_chemical_formula_sum '[Sr1 Li1 P1]'
_cell_volume [68.0403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.6667 0.3333 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
P P2 1 0.3333 0.6667 0.5000 1
]
|
21.928
|
0.6606
|
mp-570823
|
Ba(BSe3)2
|
data_[Ba4B8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.3744]
_cell_length_b [7.7548]
_cell_length_c [10.4957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba(BSe3)2]
_chemical_formula_sum '[Ba4 B8 Se24]'
_cell_volume [925.7962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
B B1 8 0.1135 0.0000 0.5000 1
Se Se2 16 0.2085 0.3154 0.9077 1
Se Se3 8 0.0000 0.0988 0.6370 1
]
|
8.224
|
0.2478
|
mp-561489
|
AgTeO3
|
data_[Ag4Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4617]
_cell_length_b [7.3998]
_cell_length_c [6.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgTeO3]
_chemical_formula_sum '[Ag4 Te4 O12]'
_cell_volume [274.1800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.4311 0.7500 0.6793 1
Te Te2 2 0.0000 0.0000 0.0000 1
Te Te3 2 0.4814 0.2500 0.8175 1
O O4 4 0.2295 0.5125 0.8250 1
O O5 4 0.2612 0.5642 0.2238 1
O O6 2 0.1014 0.2500 0.0622 1
O O7 2 0.3381 0.2500 0.5526 1
]
|
10.788
|
0.325
|
mp-28603
|
NaLiSe
|
data_[Na4Li4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1190]
_cell_length_b [4.2393]
_cell_length_c [7.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLiSe]
_chemical_formula_sum '[Na4 Li4 Se4]'
_cell_volume [231.8025]
_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 0.0127 0.2500 0.1853 1
Li Li1 4 0.1441 0.2500 0.5732 1
Se Se2 4 0.2226 0.7500 0.3949 1
]
|
1.574
|
0.0474
|
mp-18327
|
Ba2Tl2O5
|
data_[Ba8Tl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0895]
_cell_length_b [17.3730]
_cell_length_c [6.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Tl2O5]
_chemical_formula_sum '[Ba8 Tl8 O20]'
_cell_volume [667.9540]
_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 0.0034 0.1108 0.4849 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0227 0.2500 0.9480 1
O O3 8 0.0360 0.6379 0.9363 1
O O4 8 0.2405 0.0118 0.7693 1
O O5 4 0.1151 0.7500 0.3795 1
]
|
11.932
|
0.3595
|
mp-7670
|
K2Se3
|
data_[K8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.6664]
_cell_length_b [10.5260]
_cell_length_c [7.6902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2Se3]
_chemical_formula_sum '[K8 Se12]'
_cell_volume [620.5735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0985 0.8716 1
K K1 4 0.0000 0.4134 0.6498 1
Se Se2 8 0.2450 0.1593 0.4992 1
Se Se3 4 0.0000 0.2077 0.3179 1
]
|
24.107
|
0.7263
|
mp-22974
|
MoCl4O
|
data_[Mo2Cl8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6424]
_cell_length_b [7.6761]
_cell_length_c [7.7894]
_cell_angle_alpha [103.4948]
_cell_angle_beta [93.2729]
_cell_angle_gamma [108.1491]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoCl4O]
_chemical_formula_sum '[Mo2 Cl8 O2]'
_cell_volume [363.3478]
_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
[
Mo Mo0 2 0.0701 0.2176 0.2735 1
Cl Cl1 2 0.1558 0.6801 0.8825 1
Cl Cl2 2 0.1747 0.0906 0.8469 1
Cl Cl3 2 0.3232 0.0745 0.3059 1
Cl Cl4 2 0.3453 0.4854 0.2647 1
O O5 2 0.0109 0.2724 0.4828 1
]
|
8.204
|
0.2472
|
mp-8890
|
Cs(SbS2)2
|
data_[Cs2Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6682]
_cell_length_b [6.7194]
_cell_length_c [9.7177]
_cell_angle_alpha [80.5427]
_cell_angle_beta [89.6172]
_cell_angle_gamma [76.2380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs(SbS2)2]
_chemical_formula_sum '[Cs2 Sb4 S8]'
_cell_volume [416.9242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3133 0.8408 0.9257 1
Sb Sb1 2 0.0968 0.4060 0.3202 1
Sb Sb2 2 0.3444 0.8164 0.4489 1
S S3 2 0.0824 0.4274 0.9232 1
S S4 2 0.1970 0.0731 0.2337 1
S S5 2 0.3019 0.1589 0.5870 1
S S6 2 0.4126 0.5284 0.2792 1
]
|
12.142
|
0.3658
|
mp-1198027
|
LiSi2B
|
data_[Li8Si16B8]
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
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.8172]
_cell_length_b [6.8172]
_cell_length_c [8.8177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [LiSi2B]
_chemical_formula_sum '[Li8 Si16 B8]'
_cell_volume [409.7965]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2459 0.6731 1
Si Si1 8 0.0000 0.1833 0.1298 1
Si Si2 8 0.0000 0.3193 0.3861 1
B B3 8 0.2417 0.2417 0.0000 1
]
|
21.697
|
0.6537
|
mp-23418
|
Hg3(SCl)2
|
data_[Hg12S8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.0700]
_cell_length_b [9.0700]
_cell_length_c [9.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Hg3(SCl)2]
_chemical_formula_sum '[Hg12 S8 Cl8]'
_cell_volume [746.1347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 12 0.0000 0.2500 0.9486 1
S S1 8 0.0147 0.5147 0.9853 1
Cl Cl2 8 0.2403 0.2403 0.2403 1
]
|
3.242
|
0.0977
|
mp-23789
|
Mn(HO)2
|
data_[Mn1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
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 [3.3166]
_cell_length_b [3.3166]
_cell_length_c [4.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mn(HO)2]
_chemical_formula_sum '[Mn1 H2 O2]'
_cell_volume [44.0725]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4406 1
O O2 2 0.3333 0.6667 0.2316 1
]
|
2.596
|
0.0782
|
mp-1191206
|
K6HgSe4
|
data_[K12Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4128]
_cell_length_b [10.4128]
_cell_length_c [7.9511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6HgSe4]
_chemical_formula_sum '[K12 Hg2 Se8]'
_cell_volume [746.6178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0527 0.5264 0.8777 1
K K1 6 0.1494 0.2987 0.2056 1
Hg Hg2 2 0.3333 0.6667 0.5013 1
Se Se3 6 0.1893 0.3787 0.6054 1
Se Se4 2 0.3333 0.6667 0.1555 1
]
|
17.066
|
0.5142
|
mp-570443
|
Tl2CN2
|
data_[Tl6C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3229]
_cell_length_b [6.8537]
_cell_length_c [9.8510]
_cell_angle_alpha [99.2448]
_cell_angle_beta [98.5381]
_cell_angle_gamma [112.2945]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CN2]
_chemical_formula_sum '[Tl6 C3 N6]'
_cell_volume [319.4536]
_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
[
Tl Tl0 2 0.1135 0.9238 0.6768 1
Tl Tl1 2 0.1772 0.8080 0.0446 1
Tl Tl2 2 0.4049 0.5314 0.6835 1
C C3 2 0.2394 0.7791 0.3554 1
C C4 1 0.5000 0.5000 0.0000 1
N N5 2 0.0580 0.8012 0.4130 1
N N6 2 0.2813 0.4898 0.9295 1
N N7 2 0.4108 0.7569 0.2901 1
]
|
10.069
|
0.3034
|
mp-23261
|
I2O5
|
data_[I8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [10.9561]
_cell_length_b [5.0293]
_cell_length_c [8.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [I2O5]
_chemical_formula_sum '[I8 O20]'
_cell_volume [429.7067]
_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
[
I I0 4 0.1260 0.1231 0.2158 1
I I1 4 0.3739 0.6738 0.1573 1
O O2 4 0.0137 0.6528 0.6551 1
O O3 4 0.1955 0.0381 0.4360 1
O O4 4 0.2498 0.5332 0.6229 1
O O5 4 0.3096 0.0111 0.7977 1
O O6 4 0.4910 0.6490 0.8355 1
]
|
0.155
|
0.0047
|
mp-14659
|
KAsSe2
|
data_[K8As8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.8357]
_cell_length_b [10.7956]
_cell_length_c [12.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KAsSe2]
_chemical_formula_sum '[K8 As8 Se16]'
_cell_volume [1027.9504]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0066 0.2252 0.2408 1
K K1 4 0.0668 0.4854 0.0021 1
As As2 4 0.0550 0.0738 0.5582 1
As As3 4 0.4927 0.6491 0.8237 1
Se Se4 4 0.1741 0.1243 0.0181 1
Se Se5 4 0.2186 0.0458 0.7553 1
Se Se6 4 0.2228 0.2193 0.5009 1
Se Se7 4 0.2595 0.4925 0.2906 1
]
|
12.337
|
0.3717
|
mp-1095493
|
CdSe2
|
data_[Cd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7469]
_cell_length_b [6.7469]
_cell_length_c [6.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdSe2]
_chemical_formula_sum '[Cd4 Se8]'
_cell_volume [307.1257]
_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 0.0000 0.0000 0.0000 1
Se Se1 8 0.1025 0.6025 0.8975 1
]
|
24.864
|
0.7491
|
mp-1095151
|
BaCdAsF
|
data_[Ba2Cd2As2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4832]
_cell_length_b [4.4832]
_cell_length_c [9.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCdAsF]
_chemical_formula_sum '[Ba2 Cd2 As2 F2]'
_cell_volume [194.0197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8451 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.5000 0.3219 1
F F3 2 0.0000 0.0000 0.0000 1
]
|
20.372
|
0.6138
|
mp-568208
|
IrCl3
|
data_[Ir16Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.1269]
_cell_length_b [9.9157]
_cell_length_c [21.0036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [IrCl3]
_chemical_formula_sum '[Ir16 Cl48]'
_cell_volume [1484.2889]
_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
[
Ir Ir0 16 0.0000 0.0000 0.4166 1
Cl Cl1 32 0.0145 0.2375 0.5875 1
Cl Cl2 16 0.0281 0.2500 0.7500 1
]
|
1.71
|
0.0515
|
mp-569008
|
PdCl2
|
data_[Pd2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [3.8023]
_cell_length_b [11.5018]
_cell_length_c [3.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PdCl2]
_chemical_formula_sum '[Pd2 Cl4]'
_cell_volume [147.8422]
_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 0.5000 1
Cl Cl1 4 0.1398 0.8705 0.0000 1
]
|
3.919
|
0.1181
|
mp-568803
|
Mg(B6C)2
|
data_[Mg4B48C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6043]
_cell_length_b [9.8069]
_cell_length_c [7.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg(B6C)2]
_chemical_formula_sum '[Mg4 B48 C8]'
_cell_volume [435.1902]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.6372 1
B B1 16 0.1615 0.0640 0.8395 1
B B2 16 0.2396 0.0850 0.4480 1
B B3 8 0.0000 0.0937 0.1814 1
B B4 8 0.0000 0.1671 0.9793 1
C C5 8 0.0000 0.1619 0.3709 1
]
|
2.306
|
0.0695
|
mp-510293
|
Pb3SeO5
|
data_[Pb12Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5860]
_cell_length_b [10.8533]
_cell_length_c [5.7776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pb3SeO5]
_chemical_formula_sum '[Pb12 Se4 O20]'
_cell_volume [663.8103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 8 0.2479 0.1111 0.3114 1
Pb Pb1 4 0.0000 0.1162 0.8132 1
Se Se2 4 0.0000 0.3712 0.3617 1
O O3 8 0.1281 0.4310 0.2166 1
O O4 8 0.1340 0.0027 0.0475 1
O O5 4 0.0000 0.2223 0.2712 1
]
|
1.268
|
0.0382
|
mp-7911
|
KCuO
|
data_[K8Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.2482]
_cell_length_b [9.2482]
_cell_length_c [5.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KCuO]
_chemical_formula_sum '[K8 Cu8 O8]'
_cell_volume [469.1116]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3103 0.0000 1
Cu Cu1 8 0.1395 0.1395 0.5000 1
O O2 8 0.0000 0.2788 0.5000 1
]
|
5.49
|
0.1654
|
mp-14406
|
Ba2Re6S11
|
data_[Ba12Re36S66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2752]
_cell_length_b [9.2752]
_cell_length_c [32.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba2Re6S11]
_chemical_formula_sum '[Ba12 Re36 S66]'
_cell_volume [2397.1920]
_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
[
Ba Ba0 12 0.0000 0.0000 0.1884 1
Re Re1 36 0.0220 0.1725 0.9663 1
S S2 36 0.0135 0.3883 0.6969 1
S S3 18 0.0000 0.2690 0.2500 1
S S4 12 0.0000 0.0000 0.0908 1
]
|
19.675
|
0.5928
|
mp-29713
|
NbTeCl9
|
data_[Nb2Te2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5019]
_cell_length_b [9.4081]
_cell_length_c [11.4490]
_cell_angle_alpha [105.6431]
_cell_angle_beta [105.6070]
_cell_angle_gamma [91.7570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTeCl9]
_chemical_formula_sum '[Nb2 Te2 Cl18]'
_cell_volume [645.5085]
_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
[
Nb Nb0 2 0.1280 0.2588 0.7050 1
Te Te1 2 0.3033 0.3347 0.1659 1
Cl Cl2 2 0.0127 0.9590 0.2765 1
Cl Cl3 2 0.0354 0.7965 0.9338 1
Cl Cl4 2 0.1051 0.6085 0.1720 1
Cl Cl5 2 0.1304 0.7515 0.4808 1
Cl Cl6 2 0.2608 0.5085 0.7063 1
Cl Cl7 2 0.2799 0.3663 0.3694 1
Cl Cl8 2 0.3775 0.1531 0.6093 1
Cl Cl9 2 0.3965 0.3044 0.9113 1
Cl Cl10 2 0.4761 0.1200 0.1615 1
]
|
3.061
|
0.0922
|
mp-1079181
|
LiOsF6
|
data_[Li3Os3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Os 2.2000 1.3000 0.6730
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0290]
_cell_length_b [5.0290]
_cell_length_c [13.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiOsF6]
_chemical_formula_sum '[Li3 Os3 F18]'
_cell_volume [296.0023]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Os Os1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0083 0.3780 0.7478 1
]
|
0.0
|
0.0
|
mp-542120
|
Ba2FeO4
|
data_[Ba8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1356]
_cell_length_b [7.7073]
_cell_length_c [11.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2FeO4]
_chemical_formula_sum '[Ba8 Fe4 O16]'
_cell_volume [477.3279]
_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 0.0306 0.0058 0.3062 1
Ba Ba1 4 0.3255 0.6511 0.5815 1
Fe Fe2 4 0.3407 0.2236 0.5834 1
O O3 4 0.1295 0.1882 0.1326 1
O O4 4 0.2386 0.1633 0.9292 1
O O5 4 0.3185 0.5024 0.1042 1
O O6 4 0.3346 0.7384 0.3395 1
]
|
22.776
|
0.6862
|
mp-541823
|
TlCr5S8
|
data_[Tl2Cr10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9945]
_cell_length_b [3.4841]
_cell_length_c [8.7042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr5S8]
_chemical_formula_sum '[Tl2 Cr10 S16]'
_cell_volume [526.5057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1582 0.0000 0.9721 1
Cr Cr2 4 0.2039 0.0000 0.3351 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
S S4 4 0.0768 0.0000 0.1483 1
S S5 4 0.0844 0.5000 0.8259 1
S S6 4 0.1712 0.5000 0.4881 1
S S7 4 0.2374 0.5000 0.1552 1
]
|
21.25
|
0.6402
|
mp-8947
|
Sr(BS2)2
|
data_[Sr4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5084]
_cell_length_b [14.2012]
_cell_length_c [6.1203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(BS2)2]
_chemical_formula_sum '[Sr4 B8 S16]'
_cell_volume [532.0069]
_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 0.3116 0.6032 0.6961 1
B B1 4 0.0344 0.0839 0.4302 1
B B2 4 0.2289 0.2278 0.1781 1
S S3 4 0.0275 0.6958 0.9404 1
S S4 4 0.1291 0.0998 0.1687 1
S S5 4 0.2323 0.5075 0.1427 1
S S6 4 0.4138 0.2390 0.9918 1
]
|
0.115
|
0.0035
|
mp-550714
|
PbO
|
data_[Pb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.7908]
_cell_length_b [5.9551]
_cell_length_c [5.4517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PbO]
_chemical_formula_sum '[Pb4 O4]'
_cell_volume [188.0011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0259 0.2786 0.2525 1
O O1 4 0.1157 0.3845 0.8670 1
]
|
0.704
|
0.0212
|
mp-557093
|
SrCr2O7
|
data_[Sr8Cr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [11.1396]
_cell_length_b [11.1396]
_cell_length_c [9.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [SrCr2O7]
_chemical_formula_sum '[Sr8 Cr16 O56]'
_cell_volume [1193.0841]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1986 0.1986 0.0000 1
Cr Cr1 8 0.0000 0.1497 0.6955 1
Cr Cr2 8 0.0000 0.3616 0.2652 1
O O3 16 0.1173 0.3558 0.3620 1
O O4 16 0.1191 0.2151 0.6385 1
O O5 8 0.0000 0.1514 0.8660 1
O O6 8 0.0000 0.2550 0.1471 1
O O7 4 0.0000 0.0000 0.3584 1
O O8 4 0.0000 0.5000 0.1777 1
]
|
0.659
|
0.0199
|
mp-560465
|
K11LiMn4O16
|
data_[K22Li2Mn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.9644]
_cell_length_b [7.9644]
_cell_length_c [17.7952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K11LiMn4O16]
_chemical_formula_sum '[K22 Li2 Mn8 O32]'
_cell_volume [1128.7881]
_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 8 0.1945 0.1945 0.1222 1
K K1 4 0.0000 0.0000 0.2915 1
K K2 4 0.0000 0.5000 0.0000 1
K K3 4 0.0000 0.5000 0.2500 1
K K4 2 0.0000 0.0000 0.5000 1
Li Li5 2 0.0000 0.0000 0.0000 1
Mn Mn6 8 0.2435 0.7565 0.6235 1
O O7 16 0.0315 0.2789 0.3863 1
O O8 8 0.1458 0.1458 0.9432 1
O O9 8 0.1981 0.1981 0.7870 1
]
|
1.663
|
0.0501
|
mp-1102545
|
HfTl2Se3
|
data_[Hf2Tl4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2182]
_cell_length_b [3.9101]
_cell_length_c [10.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfTl2Se3]
_chemical_formula_sum '[Hf2 Tl4 Se6]'
_cell_volume [342.7847]
_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 0.4105 0.7500 0.3355 1
Tl Tl1 2 0.0627 0.7500 0.6586 1
Tl Tl2 2 0.2516 0.2500 0.0015 1
Se Se3 2 0.1332 0.7500 0.1930 1
Se Se4 2 0.3114 0.2500 0.4849 1
Se Se5 2 0.4540 0.7500 0.7855 1
]
|
24.726
|
0.7449
|
mp-1105940
|
Ba(InP)2
|
data_[Ba4In8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.1642]
_cell_length_b [4.2509]
_cell_length_c [13.1418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba(InP)2]
_chemical_formula_sum '[Ba4 In8 P8]'
_cell_volume [565.9775]
_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 0.1599 0.7500 0.4089 1
Ba Ba1 2 0.4390 0.2500 0.1540 1
In In2 2 0.0438 0.2500 0.1649 1
In In3 2 0.1890 0.7500 0.9646 1
In In4 2 0.2278 0.2500 0.7169 1
In In5 2 0.4477 0.2500 0.5950 1
P P6 2 0.0786 0.7500 0.6617 1
P P7 2 0.1997 0.7500 0.1661 1
P P8 2 0.3294 0.2500 0.9106 1
P P9 2 0.3922 0.2500 0.3931 1
]
|
15.628
|
0.4708
|
mp-28323
|
Pd2Cl2O
|
data_[Pd8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4788]
_cell_length_b [6.4788]
_cell_length_c [10.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Pd2Cl2O]
_chemical_formula_sum '[Pd8 Cl8 O4]'
_cell_volume [421.7733]
_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
[
Pd Pd0 8 0.0000 0.2500 0.1250 1
Cl Cl1 8 0.0000 0.0000 0.2948 1
O O2 4 0.0000 0.0000 0.0000 1
]
|
10.995
|
0.3313
|
mp-28084
|
Rb2PdBr6
|
data_[Rb8Pd4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4809]
_cell_length_b [10.4809]
_cell_length_c [10.4809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2PdBr6]
_chemical_formula_sum '[Rb8 Pd4 Br24]'
_cell_volume [1151.3030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2374 1
]
|
13.435
|
0.4048
|
mp-541879
|
Rb2Ge2S5
|
data_[Rb16Ge16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5737]
_cell_length_b [15.6188]
_cell_length_c [9.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Ge2S5]
_chemical_formula_sum '[Rb16 Ge16 S40]'
_cell_volume [2155.8728]
_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 0.1331 0.0756 0.1259 1
Rb Rb1 8 0.1566 0.3669 0.3729 1
Ge Ge2 8 0.0668 0.2031 0.6142 1
Ge Ge3 8 0.1034 0.3703 0.9000 1
S S4 8 0.0387 0.2836 0.0387 1
S S5 8 0.1220 0.1246 0.4724 1
S S6 8 0.1703 0.2864 0.7595 1
S S7 8 0.2017 0.4449 0.0481 1
S S8 4 0.0000 0.1173 0.7500 1
S S9 4 0.0000 0.4534 0.7500 1
]
|
1.198
|
0.0361
|
mp-29521
|
RbBiO2
|
data_[Rb4Bi4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0871]
_cell_length_b [8.4212]
_cell_length_c [5.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbBiO2]
_chemical_formula_sum '[Rb4 Bi4 O8]'
_cell_volume [339.7687]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3670 0.2500 1
Bi Bi1 4 0.0000 0.0985 0.7500 1
O O2 8 0.1827 0.0612 0.2127 1
]
|
2.376
|
0.0716
|
mp-510281
|
FeCuO2
|
data_[Fe3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8785]
_cell_length_b [2.8785]
_cell_length_c [16.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [FeCuO2]
_chemical_formula_sum '[Fe3 Cu3 O6]'
_cell_volume [121.3096]
_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
[
Fe Fe0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1088 1
]
|
28.5
|
0.8586
|
mp-6402
|
Na2ZnGeO4
|
data_[Na4Zn2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4278]
_cell_length_b [5.6800]
_cell_length_c [9.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2ZnGeO4]
_chemical_formula_sum '[Na4 Zn2 Ge2 O8]'
_cell_volume [222.0091]
_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 0.2388 0.3241 0.2482 1
Na Na1 2 0.4965 0.1780 0.0034 1
Zn Zn2 2 0.9995 0.1871 0.4980 1
Ge Ge3 2 0.7557 0.3143 0.7506 1
O O4 2 0.0566 0.2943 0.7253 1
O O5 2 0.4092 0.2045 0.5446 1
O O6 2 0.6969 0.3830 0.2763 1
O O7 2 0.8729 0.1529 0.9537 1
]
|
0.0
|
0.0
|
mp-14276
|
RhPb2F7
|
data_[Rh4Pb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5749]
_cell_length_b [11.8433]
_cell_length_c [8.8122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RhPb2F7]
_chemical_formula_sum '[Rh4 Pb8 F28]'
_cell_volume [581.7848]
_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
[
Rh Rh0 4 0.3042 0.6322 0.6844 1
Pb Pb1 4 0.2195 0.2061 0.0498 1
Pb Pb2 4 0.2332 0.5559 0.1515 1
F F3 4 0.0066 0.7239 0.7227 1
F F4 4 0.1080 0.1047 0.5073 1
F F5 4 0.1142 0.0100 0.1826 1
F F6 4 0.2130 0.6661 0.4710 1
F F7 4 0.4014 0.0513 0.8715 1
F F8 4 0.4147 0.5989 0.8961 1
F F9 4 0.4875 0.2305 0.3114 1
]
|
0.247
|
0.0074
|
mp-24809
|
CaH2
|
data_[Ca2H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8011]
_cell_length_b [3.8011]
_cell_length_c [5.3461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaH2]
_chemical_formula_sum '[Ca2 H4]'
_cell_volume [66.8946]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.7500 1
H H1 2 0.0000 0.0000 0.0000 1
H H2 2 0.3333 0.6667 0.2500 1
]
|
0.991
|
0.0299
|
mp-607436
|
ReCl3O2
|
data_[Re4Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.1796]
_cell_length_b [8.2705]
_cell_length_c [7.8930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ReCl3O2]
_chemical_formula_sum '[Re4 Cl12 O8]'
_cell_volume [533.9556]
_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
[
Re Re0 4 0.0709 0.2387 0.5000 1
Cl Cl1 4 0.0000 0.0000 0.2952 1
Cl Cl2 4 0.1780 0.6205 0.0000 1
Cl Cl3 4 0.2057 0.7283 0.5000 1
O O4 8 0.1051 0.3588 0.3291 1
]
|
4.995
|
0.1505
|
mp-561672
|
Cs4IrO4
|
data_[Cs8Ir2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4311]
_cell_length_b [6.7422]
_cell_length_c [6.7249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs4IrO4]
_chemical_formula_sum '[Cs8 Ir2 O8]'
_cell_volume [448.0429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1159 0.5000 0.8428 1
Cs Cs1 4 0.1901 0.0000 0.5899 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1066 0.2020 0.1819 1
]
|
1.055
|
0.0318
|
mp-559126
|
NaZr2CuF11
|
data_[Na1Zr2Cu1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5693]
_cell_length_b [5.8899]
_cell_length_c [7.7680]
_cell_angle_alpha [110.4950]
_cell_angle_beta [96.1511]
_cell_angle_gamma [105.9828]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZr2CuF11]
_chemical_formula_sum '[Na1 Zr2 Cu1 F11]'
_cell_volume [223.5173]
_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 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.4842 0.2680 0.7630 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
F F3 2 0.1906 0.9448 0.7178 1
F F4 2 0.2220 0.3999 0.6503 1
F F5 2 0.2408 0.5163 0.3415 1
F F6 2 0.2486 0.8221 0.1136 1
F F7 2 0.3469 0.3392 0.0239 1
F F8 1 0.5000 0.0000 0.5000 1
]
|
1.816
|
0.0547
|
mp-27848
|
TiIN
|
data_[Ti2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5305]
_cell_length_b [3.9516]
_cell_length_c [9.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiIN]
_chemical_formula_sum '[Ti2 I2 N2]'
_cell_volume [129.8294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.9243 1
I I1 2 0.0000 0.0000 0.3118 1
N N2 2 0.0000 0.0000 0.9665 1
]
|
15.013
|
0.4523
|
mp-570270
|
NbSeCl3
|
data_[Nb4Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4668]
_cell_length_b [6.9629]
_cell_length_c [12.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbSeCl3]
_chemical_formula_sum '[Nb4 Se4 Cl12]'
_cell_volume [537.9560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0728 0.3632 0.6469 1
Se Se1 4 0.1659 0.0885 0.8014 1
Cl Cl2 4 0.1500 0.3249 0.0420 1
Cl Cl3 4 0.2428 0.4439 0.3037 1
Cl Cl4 4 0.3586 0.2259 0.5733 1
]
|
13.485
|
0.4063
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.