Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm002568431
|
Ir3KP
|
data_[K1P1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5242]
_cell_length_b [4.5242]
_cell_length_c [4.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KPIr3]
_chemical_formula_sum '[K1 P1 Ir3]'
_cell_volume [92.6028]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
Ir Ir2 3 0.0000 0.0000 0.5000 1
]
|
agm004592693
|
Cl7Cs2KSn2
|
data_[Cs4K2Sn4Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6021]
_cell_length_b [5.6021]
_cell_length_c [28.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2KSn2Cl7]
_chemical_formula_sum '[Cs4 K2 Sn4 Cl14]'
_cell_volume [891.9926]
_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 0.0000 0.0000 0.1811 1
K K1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.4013 1
Cl Cl3 8 0.0000 0.5000 0.0935 1
Cl Cl4 4 0.0000 0.0000 0.3023 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
]
|
agm006028740
|
Re4RuTc5
|
data_[Re8Tc10Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Tc 1.9000 1.3500 0.7417
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3961]
_cell_length_b [2.8427]
_cell_length_c [8.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re4Tc5Ru]
_chemical_formula_sum '[Re8 Tc10 Ru2]'
_cell_volume [307.4585]
_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
[
Re Re0 4 0.0146 0.0000 0.7610 1
Re Re1 4 0.1628 0.5000 0.3825 1
Tc Tc2 4 0.1747 0.0000 0.6821 1
Tc Tc3 4 0.1854 0.0000 0.0523 1
Tc Tc4 2 0.0000 0.5000 0.5000 1
Ru Ru5 2 0.0000 0.5000 0.0000 1
]
|
agm001773917
|
BiNPtS2
|
data_[Bi1Pt1S2N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2139]
_cell_length_b [5.2139]
_cell_length_c [4.0656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BiPtS2N]
_chemical_formula_sum '[Bi1 Pt1 S2 N1]'
_cell_volume [110.5196]
_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
[
Bi Bi0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
S S2 2 0.0000 0.5000 0.0000 1
N N3 1 0.0000 0.0000 0.5000 1
]
|
oqmd-5537941
|
AuMgTm
|
data_[Tm3Mg3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5977]
_cell_length_b [7.5977]
_cell_length_c [3.9650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TmMgAu]
_chemical_formula_sum '[Tm3 Mg3 Au3]'
_cell_volume [198.2185]
_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
[
Tm Tm0 3 0.0000 0.4096 0.5000 1
Mg Mg1 3 0.0000 0.7494 0.0000 1
Au Au2 2 0.3333 0.6667 0.0000 1
Au Au3 1 0.0000 0.0000 0.5000 1
]
|
agm001178964
|
AcLuPu4
|
data_[Ac4Lu4Pu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Lu 1.2700 1.7500 1.0010
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.9034]
_cell_length_b [8.9034]
_cell_length_c [8.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AcLuPu4]
_chemical_formula_sum '[Ac4 Lu4 Pu16]'
_cell_volume [705.7706]
_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
[
Ac Ac0 4 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Pu Pu2 16 0.1254 0.1254 0.6254 1
]
|
agm004243443
|
Cu2ReY
|
data_[Y3Cu6Re3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8764]
_cell_length_b [2.8764]
_cell_length_c [27.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCu2Re]
_chemical_formula_sum '[Y3 Cu6 Re3]'
_cell_volume [198.8115]
_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
[
Y Y0 3 0.0000 0.0000 0.0000 1
Cu Cu1 6 0.0000 0.0000 0.2419 1
Re Re2 3 -0.0000 -0.0000 0.5000 1
]
|
oqmd-9882856
|
Li13Nb12O33W
|
data_[Li26Nb24W2O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.0750]
_cell_length_b [4.1189]
_cell_length_c [17.7127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li13Nb12WO33]
_chemical_formula_sum '[Li26 Nb24 W2 O66]'
_cell_volume [1352.2093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0490 0.9934 0.8652 1
Li Li1 4 0.0612 0.5003 0.4498 1
Li Li2 4 0.1149 0.4917 0.8030 1
Li Li3 4 0.1286 0.9986 0.3961 1
Li Li4 4 0.1627 0.5049 0.1623 1
Li Li5 4 0.1749 0.0024 0.6082 1
Li Li6 2 0.0000 0.0032 0.5000 1
Nb Nb7 4 0.0383 0.4969 0.2694 1
Nb Nb8 4 0.0938 0.5048 0.6350 1
Nb Nb9 4 0.1130 0.9986 0.2288 1
Nb Nb10 4 0.1504 0.5009 0.9838 1
Nb Nb11 4 0.2181 0.5002 0.5264 1
Nb Nb12 4 0.2316 0.0039 0.1184 1
W W13 2 0.0000 0.2501 0.0000 1
O O14 4 0.0166 0.0017 0.0937 1
O O15 4 0.0271 0.4985 0.6770 1
O O16 4 0.0354 0.9970 0.2715 1
O O17 4 0.0547 0.4973 0.8533 1
O O18 4 0.0781 0.4965 0.0337 1
O O19 4 0.0896 0.0021 0.6167 1
O O20 4 0.1106 0.4987 0.2220 1
O O21 4 0.1218 0.4986 0.4004 1
O O22 4 0.1402 0.0002 0.9794 1
O O23 4 0.1531 0.5012 0.5776 1
O O24 4 0.1712 0.0019 0.1723 1
O O25 4 0.1757 0.5042 0.7547 1
O O26 4 0.1939 0.9985 0.3524 1
O O27 4 0.2035 0.5004 0.9280 1
O O28 4 0.2097 0.9999 0.5251 1
O O29 4 0.2325 0.5037 0.1239 1
O O30 2 0.0000 0.5028 0.5000 1
]
|
agm1000000694
|
AsNb
|
data_[Nb3As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.8201]
_cell_length_b [18.4081]
_cell_length_c [18.4081]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbAs]
_chemical_formula_sum '[Nb3 As3]'
_cell_volume [827.5902]
_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
[
Nb Nb0 1 0.2549 0.5899 0.3769 1
Nb Nb1 1 0.5765 0.6056 0.5047 1
Nb Nb2 1 0.9108 0.4662 0.5143 1
As As3 1 0.4085 0.5213 0.6603 1
As As4 1 0.4150 0.3683 0.5646 1
As As5 1 0.4343 0.4487 0.3791 1
]
|
agm004832379
|
CeLaLi2Te4
|
data_[Li2La1Ce1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5242]
_cell_length_b [4.5266]
_cell_length_c [7.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2LaCeTe4]
_chemical_formula_sum '[Li2 La1 Ce1 Te4]'
_cell_volume [250.3784]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
La La2 1 0.0000 0.0000 0.0000 1
Ce Ce3 1 0.0000 0.5000 0.5000 1
Te Te4 2 0.2623 0.0000 0.7509 1
Te Te5 2 0.2636 0.5000 0.2574 1
]
|
agm005026842
|
AgCl3CsK
|
data_[Cs2K2Ag2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6790]
_cell_length_b [4.5203]
_cell_length_c [10.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsKAgCl3]
_chemical_formula_sum '[Cs2 K2 Ag2 Cl6]'
_cell_volume [435.3645]
_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 0.1900 0.7500 0.2159 1
K K1 2 0.3481 0.2500 0.8488 1
Ag Ag2 2 0.0940 0.7500 0.5985 1
Cl Cl3 2 0.1076 0.7500 0.8505 1
Cl Cl4 2 0.1898 0.2500 0.5169 1
Cl Cl5 2 0.4343 0.2500 0.1615 1
]
|
agm003012169
|
Hf2Pt2S
|
data_[Hf4Pt4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1243]
_cell_length_b [7.1243]
_cell_length_c [3.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf2Pt2S]
_chemical_formula_sum '[Hf4 Pt4 S2]'
_cell_volume [189.4168]
_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 4 0.1695 0.3305 0.0000 1
Pt Pt1 4 0.1324 0.6324 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
]
|
agm001017851
|
FSrTe
|
data_[Sr3Te3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.7545]
_cell_length_b [6.7545]
_cell_length_c [6.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SrTeF]
_chemical_formula_sum '[Sr3 Te3 F3]'
_cell_volume [244.8524]
_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 2 0.3333 0.6667 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Te Te2 3 0.0000 0.4788 0.5000 1
F F3 3 0.0000 0.7002 0.0000 1
]
|
agm005040624
|
InN3PrTb
|
data_[Tb2Pr2In2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9790]
_cell_length_b [3.4820]
_cell_length_c [8.9156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbPrInN3]
_chemical_formula_sum '[Tb2 Pr2 In2 N6]'
_cell_volume [183.0531]
_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
[
Tb Tb0 2 0.2386 0.2500 0.9505 1
Pr Pr1 2 0.3384 0.7500 0.3067 1
In In2 2 0.1490 0.7500 0.6429 1
N N3 2 0.0425 0.2500 0.1621 1
N N4 2 0.2489 0.2500 0.5137 1
N N5 2 0.4582 0.7500 0.8407 1
]
|
agm003872696
|
Cl2CrHg
|
data_[Cr1Hg1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4840]
_cell_length_b [3.5102]
_cell_length_c [6.1103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrHgCl2]
_chemical_formula_sum '[Cr1 Hg1 Cl2]'
_cell_volume [110.9958]
_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
[
Cr Cr0 1 0.4207 0.0000 0.4468 1
Hg Hg1 1 0.7000 0.5000 0.2615 1
Cl Cl2 1 0.0240 0.0000 0.1131 1
Cl Cl3 1 0.3553 0.5000 0.6786 1
]
|
agm005167624
|
Hg2KORb5
|
data_[K2Rb10Hg4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [8.5224]
_cell_length_b [8.5224]
_cell_length_c [11.7737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KRb5Hg2O]
_chemical_formula_sum '[K2 Rb10 Hg4 O2]'
_cell_volume [855.1375]
_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 8 0.2297 0.2297 0.0008 1
K K1 2 0.0000 0.0000 0.2242 1
Rb Rb2 2 0.0000 0.0000 0.7700 1
Hg Hg3 4 0.0000 0.5000 0.2498 1
O O4 2 0.0000 0.0000 0.0027 1
]
|
agm004672270
|
Ac3O9PtZn2
|
data_[Ac3Zn2Pt1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7136]
_cell_length_b [5.7136]
_cell_length_c [7.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ac3Zn2PtO9]
_chemical_formula_sum '[Ac3 Zn2 Pt1 O9]'
_cell_volume [198.7246]
_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
[
Ac Ac0 2 0.3333 0.6667 0.6847 1
Ac Ac1 1 0.0000 0.0000 0.0000 1
Zn Zn2 2 0.3333 0.6667 0.1621 1
Pt Pt3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1638 0.3277 0.3323 1
O O5 3 0.0000 0.5000 0.0000 1
]
|
agm003836908
|
Hg2RuTe
|
data_[Hg4Te2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1506]
_cell_length_b [4.6852]
_cell_length_c [13.0917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hg2TeRu]
_chemical_formula_sum '[Hg4 Te2 Ru2]'
_cell_volume [193.2495]
_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 0.0108 1
Hg Hg1 2 0.0000 0.5000 0.1729 1
Te Te2 2 0.0000 0.5000 0.8286 1
Ru Ru3 2 0.0000 0.0000 0.4877 1
]
|
agm002612176
|
CuFeTi3
|
data_[Ti3Fe1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4529]
_cell_length_b [4.4529]
_cell_length_c [4.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ti3FeCu]
_chemical_formula_sum '[Ti3 Fe1 Cu1]'
_cell_volume [88.2961]
_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
[
Ti Ti0 3 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
]
|
agm005522872
|
Al5C3
|
data_[Al10C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.9247]
_cell_length_b [5.9247]
_cell_length_c [5.9095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Al5C3]
_chemical_formula_sum '[Al10 C6]'
_cell_volume [179.6438]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0000 0.2439 0.2500 1
Al Al1 4 0.3333 0.6667 0.0000 1
C C2 6 0.0000 0.4122 0.7500 1
]
|
agm004478613
|
CuI6MgRb2
|
data_[Rb4Mg2Cu2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.0433]
_cell_length_b [8.0433]
_cell_length_c [12.4765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MgCuI6]
_chemical_formula_sum '[Rb4 Mg2 Cu2 I12]'
_cell_volume [807.1604]
_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 0.5000 0.2500 1
Mg Mg1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
I I3 8 0.2337 0.2337 0.0000 1
I I4 4 0.0000 0.0000 0.2759 1
]
|
agm005873317
|
H8Mn2Th
|
data_[Th2Mn4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0894]
_cell_length_b [4.0894]
_cell_length_c [10.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Th(MnH4)2]
_chemical_formula_sum '[Th2 Mn4 H16]'
_cell_volume [168.1668]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.0000 0.5000 0.2500 1
H H2 16 0.2173 0.2173 0.1601 1
]
|
agm003810713
|
AgBeOs2
|
data_[Be1Ag1Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.7628]
_cell_length_b [4.0175]
_cell_length_c [5.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BeAgOs2]
_chemical_formula_sum '[Be1 Ag1 Os2]'
_cell_volume [56.2076]
_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
[
Be Be0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.5000 0.5000 0.0000 1
Os Os2 2 0.1352 0.0000 0.2882 1
]
|
oqmd-7942472
|
CoMoP
|
data_[Co3Mo3P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.0505]
_cell_length_b [6.0505]
_cell_length_c [3.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CoMoP]
_chemical_formula_sum '[Co3 Mo3 P3]'
_cell_volume [114.1718]
_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
[
Co Co0 2 0.3333 0.6667 0.0000 1
Co Co1 1 0.0000 0.0000 0.5000 1
Mo Mo2 3 0.0000 0.6067 0.5000 1
P P3 3 0.0000 0.2845 0.0000 1
]
|
agm006117882
|
MgRh5S8
|
data_[Mg4Rh20S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0440]
_cell_length_b [10.0440]
_cell_length_c [10.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgRh5S8]
_chemical_formula_sum '[Mg4 Rh20 S32]'
_cell_volume [1013.2629]
_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 0.2500 0.2500 0.7500 1
Rh Rh1 16 0.1254 0.1254 0.3746 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
S S3 16 0.1102 0.1102 0.6102 1
S S4 16 0.1358 0.1358 0.1358 1
]
|
agm005617011
|
Dy2Ho3Tb9
|
data_[Tb18Dy4Ho6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.2713]
_cell_length_b [10.2748]
_cell_length_c [16.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb9Dy2Ho3]
_chemical_formula_sum '[Tb18 Dy4 Ho6]'
_cell_volume [918.9712]
_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
[
Tb Tb0 8 0.0000 0.1510 0.3038 1
Tb Tb1 8 0.0000 0.2255 0.1229 1
Tb Tb2 2 0.0000 0.5000 0.0000 1
Dy Dy3 4 0.0000 0.2620 0.5000 1
Ho Ho4 4 0.0000 0.5000 0.3288 1
Ho Ho5 2 0.0000 0.0000 0.0000 1
]
|
oqmd-2849904
|
NaSiTe
|
data_[Na4Si4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8078]
_cell_length_b [6.8078]
_cell_length_c [6.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaSiTe]
_chemical_formula_sum '[Na4 Si4 Te4]'
_cell_volume [315.5139]
_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 0.0000 0.0000 1
Si Si1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.2500 0.2500 0.2500 1
]
|
agm2000053805
|
CrSe3Sn2
|
data_[Cr1Sn2Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1845]
_cell_length_b [20.4417]
_cell_length_c [4.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CrSn2Se3]
_chemical_formula_sum '[Cr1 Sn2 Se3]'
_cell_volume [373.2027]
_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
[
Cr Cr0 1 0.0000 0.5000 0.9689 1
Sn Sn1 2 0.5000 0.3669 0.4534 1
Se Se2 2 0.0000 0.3770 0.0258 1
Se Se3 1 0.5000 0.5000 0.6129 1
]
|
agm004450648
|
BeCr
|
data_[Be8Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.4098]
_cell_length_b [6.4098]
_cell_length_c [4.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [BeCr]
_chemical_formula_sum '[Be8 Cr8]'
_cell_volume [175.1570]
_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
[
Be Be0 8 0.1089 0.8036 0.5000 1
Cr Cr1 8 0.0469 0.6613 0.0000 1
]
|
oqmd-5305359
|
CuEu2O3RbS
|
data_[Rb4Eu8Cu4S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5949]
_cell_length_b [12.7217]
_cell_length_c [12.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbEu2CuSO3]
_chemical_formula_sum '[Rb4 Eu8 Cu4 S4 O12]'
_cell_volume [568.7790]
_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 0.3808 0.2500 1
Eu Eu1 8 0.0000 0.1299 0.0273 1
Cu Cu2 4 0.0000 0.3165 0.7500 1
S S3 4 0.0000 0.0794 0.2500 1
O O4 8 0.0000 0.2589 0.6102 1
O O5 4 0.0000 0.5000 0.0000 1
]
|
oqmd-9115079
|
GeO3Yb
|
data_[Yb4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.2274]
_cell_length_b [7.3584]
_cell_length_c [5.3049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YbGeO3]
_chemical_formula_sum '[Yb4 Ge4 O12]'
_cell_volume [204.0564]
_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
[
Yb Yb0 4 0.0000 0.2500 0.9901 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0451 0.7500 1
O O3 4 0.0000 0.2500 0.4190 1
]
|
agm004285442
|
BaFeIr2
|
data_[Ba3Fe3Ir6]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3827]
_cell_length_b [4.3827]
_cell_length_c [17.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaFeIr2]
_chemical_formula_sum '[Ba3 Fe3 Ir6]'
_cell_volume [284.0140]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5011 1
Fe Fe1 3 0.0000 0.0000 0.6861 1
Ir Ir2 3 0.0000 0.0000 0.3146 1
Ir Ir3 3 0.0000 0.0000 0.9976 1
]
|
agm001623685
|
GaHf2LiO
|
data_[Li1Hf2Ga1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3735]
_cell_length_b [4.3735]
_cell_length_c [3.9246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiHf2GaO]
_chemical_formula_sum '[Li1 Hf2 Ga1 O1]'
_cell_volume [75.0701]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Hf Hf1 2 0.0000 0.5000 0.0000 1
Ga Ga2 1 0.5000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
]
|
agm004889365
|
MnO8PaPd2
|
data_[Pa2Mn2Pd4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.8791]
_cell_length_b [6.8791]
_cell_length_c [6.8777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [PaMn(PdO4)2]
_chemical_formula_sum '[Pa2 Mn2 Pd4 O16]'
_cell_volume [325.4642]
_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
[
Pa Pa0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.7500 1
Pd Pd2 2 0.0000 0.0000 0.5000 1
Pd Pd3 2 0.0000 0.5000 0.2500 1
O O4 8 0.0000 0.1831 0.7169 1
O O5 8 0.0000 0.3219 0.0335 1
]
|
agm004546604
|
Ge2Li2Nd2Th
|
data_[Li6Nd6Th3Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5187]
_cell_length_b [4.5187]
_cell_length_c [28.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Nd2ThGe2]
_chemical_formula_sum '[Li6 Nd6 Th3 Ge6]'
_cell_volume [505.3999]
_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 6 0.0000 0.0000 0.3989 1
Nd Nd1 6 0.0000 0.0000 0.1249 1
Th Th2 3 0.0000 0.0000 0.0000 1
Ge Ge3 6 0.0000 0.0000 0.2691 1
]
|
agm002954756
|
Al2Sc2Sr
|
data_[Sr2Sc4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.6929]
_cell_length_b [8.6929]
_cell_length_c [3.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sr(ScAl)2]
_chemical_formula_sum '[Sr2 Sc4 Al4]'
_cell_volume [238.0718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.1230 0.3770 0.0000 1
Al Al2 4 0.1728 0.6728 0.5000 1
]
|
agm001335622
|
LiPaRhSn
|
data_[Li4Pa4Sn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pa 1.5000 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7380]
_cell_length_b [6.7380]
_cell_length_c [6.7380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiPaSnRh]
_chemical_formula_sum '[Li4 Pa4 Sn4 Rh4]'
_cell_volume [305.9078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Pa Pa1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
Rh Rh3 4 0.0000 0.0000 0.5000 1
]
|
agm004325582
|
CuMg2Zr
|
data_[Mg4Zr2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8837]
_cell_length_b [9.5805]
_cell_length_c [2.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg2ZrCu]
_chemical_formula_sum '[Mg4 Zr2 Cu2]'
_cell_volume [158.4944]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.0000 1
Zr Zr1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.5000 0.5000 1
]
|
oqmd-6163117
|
LaNiPt2Rh6Sm2
|
data_[La3Sm6Ni3Pt6Rh18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3800]
_cell_length_b [5.3800]
_cell_length_c [25.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaSm2Ni(PtRh3)2]
_chemical_formula_sum '[La3 Sm6 Ni3 Pt6 Rh18]'
_cell_volume [648.1986]
_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
[
La La0 3 0.0000 0.0000 0.0000 1
Sm Sm1 6 0.0000 0.0000 0.1400 1
Ni Ni2 3 -0.0000 -0.0000 0.5000 1
Rh Rh3 18 0.0002 0.5001 0.0857 1
Pt Pt4 6 0.0000 0.0000 0.3326 1
]
|
agm006007501
|
PmSc3Sm8
|
data_[Pm2Sm16Sc6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1395]
_cell_length_b [10.6680]
_cell_length_c [11.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [PmSm8Sc3]
_chemical_formula_sum '[Pm2 Sm16 Sc6]'
_cell_volume [749.5207]
_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
[
Pm Pm0 2 0.0000 0.8295 0.0000 1
Sm Sm1 4 0.1608 0.3317 0.7469 1
Sm Sm2 4 0.1610 0.0021 0.7469 1
Sm Sm3 2 0.0000 0.1669 0.0000 1
Sm Sm4 2 0.0000 0.5042 0.0000 1
Sm Sm5 2 0.0000 0.5049 0.5000 1
Sm Sm6 2 0.0000 0.8288 0.5000 1
Sc Sc7 4 0.1684 0.6667 0.7469 1
Sc Sc8 2 0.0000 0.1669 0.5000 1
]
|
agm002457631
|
As3CrHg
|
data_[Cr1Hg1As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7200]
_cell_length_b [4.7200]
_cell_length_c [4.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CrHgAs3]
_chemical_formula_sum '[Cr1 Hg1 As3]'
_cell_volume [105.1516]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
As As2 3 0.0000 0.0000 0.5000 1
]
|
agm004877561
|
CaCuO8S2
|
data_[Ca3Cu3S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.7600]
_cell_length_b [4.7600]
_cell_length_c [21.1568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaCu(SO4)2]
_chemical_formula_sum '[Ca3 Cu3 S6 O24]'
_cell_volume [415.1334]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2512 1
O O3 18 0.0027 0.7029 0.2725 1
O O4 6 0.0000 0.0000 0.1805 1
]
|
agm005668054
|
AlCa2Zn3
|
data_[Ca4Al2Zn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5927]
_cell_length_b [4.5368]
_cell_length_c [7.3669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2AlZn3]
_chemical_formula_sum '[Ca4 Al2 Zn6]'
_cell_volume [259.7824]
_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 0.0484 0.5000 0.8001 1
Ca Ca1 2 0.4513 0.0000 0.1985 1
Al Al2 2 0.1646 0.0000 0.6022 1
Zn Zn3 2 0.1625 0.0000 0.2235 1
Zn Zn4 2 0.3362 0.5000 0.7831 1
Zn Zn5 2 0.3370 0.5000 0.3927 1
]
|
oqmd-2929008
|
CoSbSm
|
data_[Sm4Co4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9741]
_cell_length_b [6.9741]
_cell_length_c [6.9741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmCoSb]
_chemical_formula_sum '[Sm4 Co4 Sb4]'
_cell_volume [339.2009]
_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
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.2500 0.2500 0.2500 1
]
|
agm004433588
|
Br2CoCr
|
data_[Cr1Co1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.8311]
_cell_length_b [3.8301]
_cell_length_c [6.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CrCoBr2]
_chemical_formula_sum '[Cr1 Co1 Br2]'
_cell_volume [89.3755]
_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
[
Cr Cr0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.5000 0.0000 1
Br Br2 2 0.2153 0.0000 0.2400 1
]
|
agm001153086
|
AcPaRh2
|
data_[Ac1Pa1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pa 1.5000 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5348]
_cell_length_b [3.5348]
_cell_length_c [7.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AcPaRh2]
_chemical_formula_sum '[Ac1 Pa1 Rh2]'
_cell_volume [93.3274]
_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
[
Ac Ac0 1 0.5000 0.5000 0.5000 1
Pa Pa1 1 0.5000 0.5000 0.0000 1
Rh Rh2 2 0.0000 0.0000 0.1942 1
]
|
agm003693667
|
Ho12LaTm6
|
data_[La3Ho36Tm18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7938]
_cell_length_b [11.7938]
_cell_length_c [15.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La(Ho2Tm)6]
_chemical_formula_sum '[La3 Ho36 Tm18]'
_cell_volume [1818.8942]
_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
[
La La0 3 0.0000 0.0000 0.0000 1
Ho Ho1 18 0.0191 0.1839 0.1918 1
Ho Ho2 18 0.0395 0.1891 0.4157 1
Tm Tm3 18 0.0074 0.5856 0.6784 1
]
|
agm005079882
|
CrLiO6Pu
|
data_[Li1Pu1Cr1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pu 1.2800 1.7500 0.9675
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.0022]
_cell_length_b [5.0022]
_cell_length_c [4.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [LiPuCrO6]
_chemical_formula_sum '[Li1 Pu1 Cr1 O6]'
_cell_volume [98.7041]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Pu Pu1 1 0.6667 0.3333 0.0000 1
Cr Cr2 1 0.3333 0.6667 0.5000 1
O O3 6 0.0082 0.3531 0.2568 1
]
|
agm001247608
|
Fe2SnZn
|
data_[Zn1Fe2Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8833]
_cell_length_b [3.8833]
_cell_length_c [3.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnFe2Sn]
_chemical_formula_sum '[Zn1 Fe2 Sn1]'
_cell_volume [58.8817]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.0000 1
Sn Sn2 1 0.5000 0.5000 0.5000 1
]
|
agm004413622
|
NiReSe2
|
data_[Re2Ni2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7330]
_cell_length_b [3.7330]
_cell_length_c [8.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ReNiSe2]
_chemical_formula_sum '[Re2 Ni2 Se4]'
_cell_volume [122.8535]
_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
[
Re Re0 2 0.0000 0.5000 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.0000 0.0000 1
Se Se3 2 0.0000 0.5000 0.7500 1
]
|
mp-31572
|
CoO12P4
|
data_[Co2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2241]
_cell_length_b [13.4106]
_cell_length_c [7.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co(PO3)4]
_chemical_formula_sum '[Co2 P8 O24]'
_cell_volume [515.8318]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0080 0.7660 0.0118 1
P P1 2 0.2985 0.1791 0.3714 1
P P2 2 0.3667 0.8264 0.3913 1
P P3 2 0.4748 0.4010 0.9483 1
P P4 2 0.4819 0.6283 0.9536 1
O O5 2 0.1169 0.2528 0.2617 1
O O6 2 0.1325 0.7830 0.2714 1
O O7 2 0.1509 0.0889 0.4222 1
O O8 2 0.2070 0.3885 0.9992 1
O O9 2 0.2117 0.6408 0.9978 1
O O10 2 0.3008 0.1867 0.9398 1
O O11 2 0.3095 0.8401 0.9498 1
O O12 2 0.3332 0.8885 0.5516 1
O O13 2 0.4373 0.0142 0.0236 1
O O14 2 0.4490 0.2302 0.5471 1
O O15 2 0.4545 0.3859 0.7328 1
O O16 2 0.4701 0.6476 0.7373 1
]
|
agm001309744
|
AgPaRuSm
|
data_[Sm4Pa4Ag4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pa 1.5000 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0896]
_cell_length_b [7.0896]
_cell_length_c [7.0896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmPaAgRu]
_chemical_formula_sum '[Sm4 Pa4 Ag4 Ru4]'
_cell_volume [356.3390]
_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
[
Sm Sm0 4 0.2500 0.2500 0.7500 1
Pa Pa1 4 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Ru Ru3 4 0.0000 0.0000 0.0000 1
]
|
agm002815258
|
ClCr2Ge
|
data_[Cr8Ge4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9037]
_cell_length_b [5.9037]
_cell_length_c [10.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Cr2GeCl]
_chemical_formula_sum '[Cr8 Ge4 Cl4]'
_cell_volume [365.8131]
_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
[
Cr Cr0 8 0.2427 0.2500 0.1250 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
]
|
oqmd-9945719
|
AgBiPdSe3
|
data_[Ag4Bi4Pd4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0953]
_cell_length_b [8.4372]
_cell_length_c [14.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgBiPdSe3]
_chemical_formula_sum '[Ag4 Bi4 Pd4 Se12]'
_cell_volume [604.2664]
_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 0.0490 0.8997 0.0502 1
Bi Bi1 4 0.0831 0.8690 0.3612 1
Pd Pd2 4 0.0187 0.3630 0.7547 1
Se Se3 4 0.1950 0.8425 0.5858 1
Se Se4 4 0.2296 0.6193 0.7949 1
Se Se5 4 0.2453 0.3754 0.6001 1
]
|
agm005125116
|
DyP2Zr
|
data_[Dy3Zr3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7944]
_cell_length_b [3.7944]
_cell_length_c [19.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [DyZrP2]
_chemical_formula_sum '[Dy3 Zr3 P6]'
_cell_volume [249.0587]
_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
[
Dy Dy0 3 0.0000 0.0000 0.4958 1
Zr Zr1 3 0.0000 0.0000 0.6705 1
P P2 3 0.0000 0.0000 0.0774 1
P P3 3 0.0000 0.0000 0.2563 1
]
|
agm001833439
|
SSeTm
|
data_[Tm2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5977]
_cell_length_b [3.5977]
_cell_length_c [9.8012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TmSeS]
_chemical_formula_sum '[Tm2 Se2 S2]'
_cell_volume [126.8597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.6494 1
Se Se1 2 0.0000 0.0000 0.3163 1
S S2 2 0.0000 0.0000 0.0343 1
]
|
agm003794258
|
AsOs2Te
|
data_[Te3As3Os6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0249]
_cell_length_b [3.0249]
_cell_length_c [29.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TeAsOs2]
_chemical_formula_sum '[Te3 As3 Os6]'
_cell_volume [234.6792]
_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
[
Te Te0 3 0.0000 0.0000 0.4800 1
As As1 3 0.0000 0.0000 0.2750 1
Os Os2 3 0.0000 0.0000 0.0027 1
Os Os3 3 0.0000 0.0000 0.7423 1
]
|
oqmd-2324014
|
BLi2Tc
|
data_[Li8Tc4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tc 1.9000 1.3500 0.7417
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.4381]
_cell_length_b [5.4381]
_cell_length_c [5.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2TcB]
_chemical_formula_sum '[Li8 Tc4 B4]'
_cell_volume [160.8206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Tc Tc2 4 0.2500 0.2500 0.7500 1
B B3 4 0.0000 0.0000 0.0000 1
]
|
agm004407262
|
Hg2MnW
|
data_[Mn1Hg2W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9936]
_cell_length_b [2.9828]
_cell_length_c [8.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnHg2W]
_chemical_formula_sum '[Mn1 Hg2 W1]'
_cell_volume [73.1284]
_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 0.0436 0.0000 0.4600 1
Hg Hg1 1 0.6168 0.5000 0.7064 1
Hg Hg2 1 0.8893 0.0000 0.0287 1
W W3 1 0.4503 0.5000 0.3049 1
]
|
agm006104146
|
CeNd4Tm6
|
data_[Ce2Nd8Tm12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6360]
_cell_length_b [6.6360]
_cell_length_c [16.7918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ce(Nd2Tm3)2]
_chemical_formula_sum '[Ce2 Nd8 Tm12]'
_cell_volume [739.4548]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Nd Nd1 8 0.1906 0.8094 0.8258 1
Tm Tm2 8 0.1816 0.1816 0.3764 1
Tm Tm3 4 0.0000 0.5000 0.0000 1
]
|
agm002005060
|
Sc2VZn
|
data_[Sc6V3Zn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9987]
_cell_length_b [2.9987]
_cell_length_c [30.1410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2VZn]
_chemical_formula_sum '[Sc6 V3 Zn3]'
_cell_volume [234.7155]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0890 1
V V1 3 0.0000 0.0000 0.0000 1
Zn Zn2 3 -0.0000 -0.0000 0.5000 1
]
|
agm003288809
|
Er5Sm2
|
data_[Sm8Er20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6393]
_cell_length_b [6.2563]
_cell_length_c [9.1672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2Er5]
_chemical_formula_sum '[Sm8 Er20]'
_cell_volume [892.0453]
_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
[
Sm Sm0 8 0.0723 0.3324 0.6075 1
Er Er1 8 0.1446 0.1649 0.9650 1
Er Er2 8 0.2144 0.3332 0.3216 1
Er Er3 4 0.0000 0.1654 0.2500 1
]
|
agm005739669
|
F11FeTc2
|
data_[Fe4Tc8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.6256]
_cell_length_b [9.0689]
_cell_length_c [10.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [FeTc2F11]
_chemical_formula_sum '[Fe4 Tc8 F44]'
_cell_volume [794.4207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.5000 0.2500 1
Tc Tc1 8 0.1748 0.8455 0.0000 1
F F2 16 0.0696 0.7399 0.1361 1
F F3 16 0.1966 0.4481 0.1327 1
F F4 8 0.1808 0.1968 0.0000 1
F F5 4 0.0000 0.0000 0.0000 1
]
|
agm001209211
|
HfIn2Pr
|
data_[Pr1Hf1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7332]
_cell_length_b [4.7332]
_cell_length_c [4.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrHfIn2]
_chemical_formula_sum '[Pr1 Hf1 In2]'
_cell_volume [101.5712]
_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
[
Pr Pr0 1 0.5000 0.5000 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.5000 0.0000 1
]
|
agm004918358
|
Er4PmS8Y
|
data_[Pm3Y3Er12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0278]
_cell_length_b [8.0278]
_cell_length_c [19.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PmY(ErS2)4]
_chemical_formula_sum '[Pm3 Y3 Er12 S24]'
_cell_volume [1101.5082]
_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
[
Pm Pm0 3 0.0000 0.0000 0.3743 1
Y Y1 3 0.0000 0.0000 0.9994 1
Er Er2 9 0.0016 0.5008 0.5003 1
Er Er3 3 0.0000 0.0000 0.6254 1
S S4 9 0.0271 0.5135 0.7548 1
S S5 9 0.1749 0.3499 0.5799 1
S S6 3 0.0000 0.0000 0.2384 1
S S7 3 0.0000 0.0000 0.7574 1
]
|
agm005665021
|
Cd6HgRb2
|
data_[Rb2Cd6Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.7389]
_cell_length_b [6.7389]
_cell_length_c [7.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Cd6Hg]
_chemical_formula_sum '[Rb2 Cd6 Hg1]'
_cell_volume [276.0783]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.8707 1
Cd Cd1 6 0.1754 0.3509 0.3435 1
Hg Hg2 1 0.0000 0.0000 0.0000 1
]
|
agm004840152
|
As4ErHo2Tm
|
data_[Ho2Er1Tm1As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0763]
_cell_length_b [4.0873]
_cell_length_c [7.0763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ho2ErTmAs4]
_chemical_formula_sum '[Ho2 Er1 Tm1 As4]'
_cell_volume [192.9720]
_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
[
Ho Ho0 1 0.5000 0.0000 0.5000 1
Ho Ho1 1 0.5000 0.5000 0.0000 1
Er Er2 1 0.0000 0.0000 0.0000 1
Tm Tm3 1 0.0000 0.5000 0.5000 1
As As4 2 0.2480 0.0000 0.7488 1
As As5 2 0.2485 0.5000 0.2501 1
]
|
agm002999752
|
BaIn2Na2
|
data_[Ba2Na4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.4596]
_cell_length_b [9.4596]
_cell_length_c [3.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba(NaIn)2]
_chemical_formula_sum '[Ba2 Na4 In4]'
_cell_volume [319.2100]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.1180 0.3820 0.0000 1
In In2 4 0.1794 0.6794 0.5000 1
]
|
agm004339409
|
IrPSe2
|
data_[P2Ir2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.4444]
_cell_length_b [4.4444]
_cell_length_c [6.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [PIrSe2]
_chemical_formula_sum '[P2 Ir2 Se4]'
_cell_volume [132.0993]
_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
[
P P0 2 0.0000 0.5000 0.7500 1
Ir Ir1 2 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.0000 0.0000 1
Se Se3 2 0.0000 0.5000 0.2500 1
]
|
agm005535732
|
Fe7Mn3
|
data_[Mn6Fe14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6566]
_cell_length_b [7.6566]
_cell_length_c [4.6501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mn3Fe7]
_chemical_formula_sum '[Mn6 Fe14]'
_cell_volume [236.0824]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.2201 0.4403 0.7500 1
Fe Fe1 6 0.0000 0.5000 0.0000 1
Fe Fe2 6 0.1231 0.2463 0.2500 1
Fe Fe3 2 0.3333 0.6667 0.2500 1
]
|
agm001663726
|
BeHSiTc2
|
data_[Be1Si1Tc2H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0704]
_cell_length_b [4.0704]
_cell_length_c [3.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeSiTc2H]
_chemical_formula_sum '[Be1 Si1 Tc2 H1]'
_cell_volume [51.0627]
_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
[
Be Be0 1 0.0000 0.0000 0.5000 1
Tc Tc1 2 0.0000 0.5000 0.0000 1
Si Si2 1 0.5000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
]
|
agm003990862
|
Cr2NiW
|
data_[Cr2Ni1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.5453]
_cell_length_b [2.5453]
_cell_length_c [7.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cr2NiW]
_chemical_formula_sum '[Cr2 Ni1 W1]'
_cell_volume [51.3418]
_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
[
Cr Cr0 2 0.0000 0.0000 0.2246 1
Ni Ni1 1 0.5000 0.5000 0.0000 1
W W2 1 0.5000 0.5000 0.5000 1
]
|
agm005420432
|
Al5Ca
|
data_[Ca2Al10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4934]
_cell_length_b [3.3358]
_cell_length_c [16.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaAl5]
_chemical_formula_sum '[Ca2 Al10]'
_cell_volume [244.1906]
_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 0.5000 0.0000 0.8910 1
Al Al1 2 0.0000 0.0000 0.0308 1
Al Al2 2 0.0000 0.0000 0.3015 1
Al Al3 2 0.0000 0.0000 0.6690 1
Al Al4 2 0.5000 0.0000 0.2081 1
Al Al5 2 0.5000 0.0000 0.5663 1
]
|
mp-29593
|
Cl24P3Re2
|
data_[Re8P12Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [15.9832]
_cell_length_b [15.9832]
_cell_length_c [13.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Re2(PCl8)3]
_chemical_formula_sum '[Re8 P12 Cl96]'
_cell_volume [3476.8216]
_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 8 0.1261 0.2520 0.5000 1
P P1 8 0.1233 0.6233 0.2500 1
P P2 4 0.0000 0.0000 0.2500 1
Cl Cl3 16 0.0125 0.9012 0.1658 1
Cl Cl4 16 0.0218 0.6232 0.1680 1
Cl Cl5 16 0.1234 0.2494 0.3287 1
Cl Cl6 16 0.1240 0.7212 0.3360 1
Cl Cl7 8 0.0008 0.1717 0.5000 1
Cl Cl8 8 0.0475 0.3782 0.5000 1
Cl Cl9 8 0.1258 0.7937 0.0000 1
Cl Cl10 8 0.1679 0.2511 0.0000 1
]
|
agm004002442
|
KSe2Zr
|
data_[K1Zr1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8067]
_cell_length_b [3.8067]
_cell_length_c [8.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KZrSe2]
_chemical_formula_sum '[K1 Zr1 Se2]'
_cell_volume [119.4104]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.8023 1
Zr Zr1 1 0.0000 0.0000 0.2966 1
Se Se2 1 0.0000 0.0000 0.0003 1
Se Se3 1 0.5000 0.5000 0.4008 1
]
|
agm2000106950
|
AgLa2N3
|
data_[La4Ag2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.5212]
_cell_length_b [4.2101]
_cell_length_c [7.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La2AgN3]
_chemical_formula_sum '[La4 Ag2 N6]'
_cell_volume [596.2508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3842 0.0000 0.7906 1
Ag Ag1 2 0.5000 0.0000 0.1450 1
N N2 4 0.3865 0.0000 0.1298 1
N N3 2 0.5000 0.0000 0.7308 1
]
|
agm001082017
|
PtRb2Zn4
|
data_[Rb4Zn8Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0118]
_cell_length_b [5.0118]
_cell_length_c [18.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2Zn4Pt]
_chemical_formula_sum '[Rb4 Zn8 Pt2]'
_cell_volume [456.5793]
_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 0.3457 1
Zn Zn1 4 0.0000 0.0000 0.1352 1
Zn Zn2 4 0.0000 0.5000 0.0000 1
Pt Pt3 2 0.0000 0.0000 0.0000 1
]
|
oqmd-9956686
|
Ba2MnOsS6
|
data_[Ba4Mn2Os2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Os 2.2000 1.3000 0.6730
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.7601]
_cell_length_b [6.7601]
_cell_length_c [9.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2MnOsS6]
_chemical_formula_sum '[Ba4 Mn2 Os2 S12]'
_cell_volume [437.8356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Os Os2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2403 0.2569 0.0000 1
S S4 4 0.0000 0.0000 0.2484 1
]
|
agm005624506
|
F9Hg3K2
|
data_[K8Hg12F36]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7796]
_cell_length_b [7.7160]
_cell_length_c [13.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Hg3F9]
_chemical_formula_sum '[K8 Hg12 F36]'
_cell_volume [1049.1831]
_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 0.1884 0.4751 0.7352 1
Hg Hg1 8 0.0838 0.7561 0.9258 1
Hg Hg2 4 0.2500 0.2500 0.0000 1
F F3 8 0.0800 0.4676 0.9052 1
F F4 8 0.1184 0.0365 0.9066 1
F F5 8 0.1556 0.2377 0.1192 1
F F6 8 0.1937 0.2259 0.5973 1
F F7 4 0.0000 0.2606 0.2500 1
]
|
agm003495331
|
Co2PdTm6
|
data_[Tm24Co8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1524]
_cell_length_b [9.3665]
_cell_length_c [9.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm6Co2Pd]
_chemical_formula_sum '[Tm24 Co8 Pd4]'
_cell_volume [821.0398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.0000 0.2007 0.2214 1
Tm Tm1 8 0.2018 0.5000 0.1812 1
Tm Tm2 8 0.2104 0.3150 0.5000 1
Co Co3 4 0.0000 0.3761 0.0000 1
Co Co4 4 0.0000 0.5000 0.3843 1
Pd Pd5 2 0.0000 0.0000 0.0000 1
Pd Pd6 2 0.0000 0.0000 0.5000 1
]
|
agm001493069
|
CaClTaZr2
|
data_[Ca1Zr2Ta1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2058]
_cell_length_b [5.2058]
_cell_length_c [5.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaZr2TaCl]
_chemical_formula_sum '[Ca1 Zr2 Ta1 Cl1]'
_cell_volume [142.8972]
_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
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Zr Zr1 2 0.0000 0.5000 0.0000 1
Ta Ta2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
]
|
agm006004711
|
Au2TcTh5
|
data_[Th10Tc2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Tc 1.9000 1.3500 0.7417
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.1791]
_cell_length_b [11.7560]
_cell_length_c [4.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Th5TcAu2]
_chemical_formula_sum '[Th10 Tc2 Au4]'
_cell_volume [442.6700]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.1388 0.7884 0.0000 1
Th Th1 4 0.1922 0.0707 0.5000 1
Th Th2 2 0.0000 0.5000 0.0000 1
Tc Tc3 2 0.0000 0.0000 0.0000 1
Au Au4 4 0.0911 0.3264 0.5000 1
]
|
agm004654430
|
Ce3Ho2N6Sm
|
data_[Ce6Sm2Ho4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1191]
_cell_length_b [10.5966]
_cell_length_c [6.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3SmHo2N6]
_chemical_formula_sum '[Ce6 Sm2 Ho4 N12]'
_cell_volume [373.6800]
_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
[
Ce Ce0 4 0.0000 0.1667 0.5000 1
Ce Ce1 2 0.0000 0.5000 0.5000 1
Sm Sm2 2 0.0000 0.0000 0.0000 1
Ho Ho3 4 0.0000 0.3333 0.0000 1
N N4 8 0.2457 0.3294 0.7491 1
N N5 4 0.2419 0.5000 0.2497 1
]
|
agm004377511
|
Cr2PTe
|
data_[Cr4Te2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5644]
_cell_length_b [5.2361]
_cell_length_c [7.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cr2TeP]
_chemical_formula_sum '[Cr4 Te2 P2]'
_cell_volume [134.2697]
_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 0.3029 1
Te Te1 2 0.0000 0.5000 0.5000 1
P P2 2 0.0000 0.5000 0.0000 1
]
|
agm001232371
|
Er2LuZn
|
data_[Er2Lu1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1643]
_cell_length_b [5.1643]
_cell_length_c [3.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er2LuZn]
_chemical_formula_sum '[Er2 Lu1 Zn1]'
_cell_volume [103.7983]
_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
[
Er Er0 2 0.0000 0.5000 0.0000 1
Lu Lu1 1 0.5000 0.5000 0.5000 1
Zn Zn2 1 0.0000 0.0000 0.5000 1
]
|
agm001439729
|
Cd2FKSb
|
data_[K1Cd2Sb1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0938]
_cell_length_b [5.0938]
_cell_length_c [4.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KCd2SbF]
_chemical_formula_sum '[K1 Cd2 Sb1 F1]'
_cell_volume [125.3859]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Cd Cd1 2 0.0000 0.5000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
F F3 1 0.0000 0.0000 0.0000 1
]
|
agm003881373
|
La2MoNi
|
data_[La6Ni3Mo3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6731]
_cell_length_b [3.6731]
_cell_length_c [24.6133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2NiMo]
_chemical_formula_sum '[La6 Ni3 Mo3]'
_cell_volume [287.5813]
_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
[
La La0 6 0.0000 0.0000 0.2453 1
Ni Ni1 3 -0.0000 -0.0000 0.5000 1
Mo Mo2 3 0.0000 0.0000 0.0000 1
]
|
agm001297543
|
GdPtRhSn
|
data_[Gd4Sn4Pt4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7730]
_cell_length_b [6.7730]
_cell_length_c [6.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GdSnPtRh]
_chemical_formula_sum '[Gd4 Sn4 Pt4 Rh4]'
_cell_volume [310.7049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.2500 0.2500 0.2500 1
Pt Pt3 4 0.2500 0.2500 0.7500 1
]
|
agm005952867
|
Pr8ScY3
|
data_[Pr16Y6Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.7758]
_cell_length_b [8.7758]
_cell_length_c [11.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Pr8Y3Sc]
_chemical_formula_sum '[Pr16 Y6 Sc2]'
_cell_volume [905.2167]
_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
[
Pr Pr0 8 0.1267 0.1267 0.7581 1
Pr Pr1 8 0.2386 0.2386 0.0205 1
Y Y2 4 0.0000 0.5000 0.2500 1
Y Y3 2 0.0000 0.0000 0.5000 1
Sc Sc4 2 0.0000 0.0000 0.0000 1
]
|
agm001156338
|
AlCsPb2
|
data_[Cs1Al1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9245]
_cell_length_b [3.9245]
_cell_length_c [8.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsAlPb2]
_chemical_formula_sum '[Cs1 Al1 Pb2]'
_cell_volume [134.7153]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.5000 0.5000 0.0000 1
Pb Pb2 2 0.0000 0.0000 0.1754 1
]
|
agm002605833
|
ReSn3W
|
data_[Re1Sn3W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1702]
_cell_length_b [5.1702]
_cell_length_c [5.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ReSn3W]
_chemical_formula_sum '[Re1 Sn3 W1]'
_cell_volume [138.2012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.0000 0.5000 1
W W2 1 0.5000 0.5000 0.5000 1
]
|
oqmd-8132876
|
DyN2OV
|
data_[Dy1V1N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8017]
_cell_length_b [3.8017]
_cell_length_c [3.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DyVN2O]
_chemical_formula_sum '[Dy1 V1 N2 O1]'
_cell_volume [54.3888]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
N N2 2 0.0000 0.5000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
]
|
agm004171436
|
AgCu2Os
|
data_[Cu2Ag1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5999]
_cell_length_b [4.5999]
_cell_length_c [2.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cu2AgOs]
_chemical_formula_sum '[Cu2 Ag1 Os1]'
_cell_volume [56.0554]
_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
Ag Ag1 1 0.0000 0.0000 0.5000 1
Os Os2 1 0.5000 0.5000 0.5000 1
]
|
agm002017422
|
SbScSr
|
data_[Sr4Sc4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3875]
_cell_length_b [12.7691]
_cell_length_c [6.6078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrScSb]
_chemical_formula_sum '[Sr4 Sc4 Sb4]'
_cell_volume [370.1968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1987 0.2500 1
Sc Sc1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0952 0.7500 1
]
|
agm002537729
|
NNaTl3
|
data_[Na1Tl3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5360]
_cell_length_b [5.5360]
_cell_length_c [5.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaTl3N]
_chemical_formula_sum '[Na1 Tl3 N1]'
_cell_volume [169.6592]
_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
Tl Tl1 3 0.0000 0.0000 0.5000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
agm001758225
|
ClLaNiP2
|
data_[La1Ni1P2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4329]
_cell_length_b [4.4329]
_cell_length_c [4.9295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaNiP2Cl]
_chemical_formula_sum '[La1 Ni1 P2 Cl1]'
_cell_volume [96.8677]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
]
|
agm001462291
|
BeNiPd2Ru
|
data_[Be1Ni1Pd2Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1307]
_cell_length_b [4.1307]
_cell_length_c [4.1836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeNiPd2Ru]
_chemical_formula_sum '[Be1 Ni1 Pd2 Ru1]'
_cell_volume [71.3836]
_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
[
Be Be0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
Ru Ru3 1 0.0000 0.0000 0.5000 1
]
|
agm003701602
|
GeLi12Pd7
|
data_[Li36Ge3Pd21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3932]
_cell_length_b [10.3932]
_cell_length_c [10.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li12GePd7]
_chemical_formula_sum '[Li36 Ge3 Pd21]'
_cell_volume [1019.4223]
_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 18 0.0167 0.5083 0.7372 1
Li Li1 18 0.0941 0.1882 0.3359 1
Ge Ge2 3 0.0000 0.0000 0.0000 1
Pd Pd3 18 0.0947 0.1894 0.8369 1
Pd Pd4 3 0.0000 0.0000 0.5000 1
]
|
agm005018648
|
NiPmSi2Zn
|
data_[Pm2Zn2Si4Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0433]
_cell_length_b [4.0433]
_cell_length_c [10.1099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [PmZnSi2Ni]
_chemical_formula_sum '[Pm2 Zn2 Si4 Ni2]'
_cell_volume [165.2774]
_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
[
Pm Pm0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.2500 1
Si Si2 4 0.0000 0.0000 0.3806 1
Ni Ni3 2 0.0000 0.5000 0.7500 1
]
|
agm003949242
|
BrCaK2
|
data_[K2Ca1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9569]
_cell_length_b [3.9569]
_cell_length_c [11.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [K2CaBr]
_chemical_formula_sum '[K2 Ca1 Br1]'
_cell_volume [179.5838]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.9782 1
K K1 1 0.5000 0.5000 0.3173 1
Ca Ca2 1 0.5000 0.5000 0.6903 1
Br Br3 1 0.0000 0.0000 0.5142 1
]
|
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