Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm004619738
|
As6Er2HoTm3
|
data_[Ho2Er4Tm6As12]
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 [C2/m]
_cell_length_a [17.7605]
_cell_length_b [4.0758]
_cell_length_c [8.1494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoEr2(TmAs2)3]
_chemical_formula_sum '[Ho2 Er4 Tm6 As12]'
_cell_volume [574.2665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.5000 0.0000 1
Er Er1 4 0.1668 0.0000 0.3334 1
Tm Tm2 4 0.1666 0.0000 0.8332 1
Tm Tm3 2 0.0000 0.5000 0.5000 1
As As4 4 0.0002 0.0000 0.7485 1
As As5 4 0.1664 0.5000 0.5839 1
As As6 4 0.1672 0.5000 0.0827 1
]
|
agm002207682
|
Cu2GeRh
|
data_[Cu16Ge8Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.0920]
_cell_length_b [7.5176]
_cell_length_c [7.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cu2GeRh]
_chemical_formula_sum '[Cu16 Ge8 Rh8]'
_cell_volume [425.0451]
_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
[
Cu Cu0 8 0.0000 0.0000 0.2707 1
Cu Cu1 8 0.2500 0.2500 0.2500 1
Ge Ge2 8 0.0000 0.2322 0.5000 1
Rh Rh3 8 0.2152 0.0000 0.0000 1
]
|
agm002997165
|
Ga2Mn2Zn
|
data_[Mn4Zn2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9442]
_cell_length_b [6.9442]
_cell_length_c [3.0345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mn2ZnGa2]
_chemical_formula_sum '[Mn4 Zn2 Ga4]'
_cell_volume [146.3304]
_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 4 0.1701 0.6701 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.1304 0.3696 0.0000 1
]
|
agm006052266
|
LiTe4Th3
|
data_[Li1Th3Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4491]
_cell_length_b [4.4491]
_cell_length_c [12.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiTh3Te4]
_chemical_formula_sum '[Li1 Th3 Te4]'
_cell_volume [246.5827]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Th Th1 2 0.5000 0.5000 0.2513 1
Th Th2 1 0.0000 0.0000 0.5000 1
Te Te3 2 0.0000 0.0000 0.2379 1
Te Te4 1 0.5000 0.5000 0.0000 1
Te Te5 1 0.5000 0.5000 0.5000 1
]
|
agm001564778
|
AlCrPt2Sn
|
data_[Al1Cr1Sn1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9129]
_cell_length_b [4.9129]
_cell_length_c [4.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlCrSnPt2]
_chemical_formula_sum '[Al1 Cr1 Sn1 Pt2]'
_cell_volume [115.4561]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
Pt Pt3 2 0.0000 0.5000 0.0000 1
]
|
mp-2232235
|
K4MgMo2O8
|
data_[K4Mg1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0391]
_cell_length_b [6.9094]
_cell_length_c [8.2597]
_cell_angle_alpha [78.7157]
_cell_angle_beta [88.7471]
_cell_angle_gamma [65.6591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Mg(MoO4)2]
_chemical_formula_sum '[K4 Mg1 Mo2 O8]'
_cell_volume [307.2708]
_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 0.1187 0.7486 0.6607 1
K K1 1 0.5034 0.9591 0.4127 1
K K2 1 0.5299 0.9022 0.9117 1
K K3 1 0.8511 0.2901 0.2724 1
Mg Mg4 1 0.3660 0.3951 0.9911 1
Mo Mo5 1 0.0969 0.6816 0.2031 1
Mo Mo6 1 0.8716 0.3528 0.7637 1
O O7 1 0.1734 0.8345 0.3319 1
O O8 1 0.1860 0.3213 0.8365 1
O O9 1 0.2082 0.7141 0.9839 1
O O10 1 0.2980 0.3708 0.2316 1
O O11 1 0.7008 0.6497 0.6891 1
O O12 1 0.7081 0.2727 0.9484 1
O O13 1 0.7830 0.7144 0.2030 1
O O14 1 0.9174 0.1726 0.6184 1
]
|
agm005910024
|
PrTlTm4
|
data_[Pr1Tm4Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5768]
_cell_length_b [3.5768]
_cell_length_c [14.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrTm4Tl]
_chemical_formula_sum '[Pr1 Tm4 Tl1]'
_cell_volume [180.6362]
_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 0.0000 0.0000 0.0000 1
Tm Tm1 2 0.0000 0.0000 0.3521 1
Tm Tm2 2 0.5000 0.5000 0.1811 1
Tl Tl3 1 0.5000 0.5000 0.5000 1
]
|
agm003504704
|
Pd6TiV2
|
data_[Ti1V2Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.5814]
_cell_length_b [7.5814]
_cell_length_c [2.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ti(VPd3)2]
_chemical_formula_sum '[Ti1 V2 Pd6]'
_cell_volume [135.0072]
_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 1 0.0000 0.0000 0.0000 1
V V1 2 0.3333 0.6667 0.5000 1
Pd Pd2 6 0.0000 0.3353 0.2448 1
]
|
agm005106149
|
PtSmTm2
|
data_[Sm3Tm6Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9132]
_cell_length_b [3.9132]
_cell_length_c [26.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmTm2Pt]
_chemical_formula_sum '[Sm3 Tm6 Pt3]'
_cell_volume [355.3283]
_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
[
Sm Sm0 3 0.0000 0.0000 0.4981 1
Tm Tm1 3 0.0000 0.0000 0.7267 1
Tm Tm2 3 0.0000 0.0000 0.9409 1
Pt Pt3 3 0.0000 0.0000 0.3343 1
]
|
agm001394554
|
DyHoPrTl
|
data_[Pr4Dy4Ho4Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8313]
_cell_length_b [7.8313]
_cell_length_c [7.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrDyHoTl]
_chemical_formula_sum '[Pr4 Dy4 Ho4 Tl4]'
_cell_volume [480.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1
Dy Dy1 4 0.2500 0.2500 0.2500 1
Ho Ho2 4 0.0000 0.0000 0.5000 1
Tl Tl3 4 0.0000 0.0000 0.0000 1
]
|
agm005602119
|
CoNiPd
|
data_[Co2Ni2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.5823]
_cell_length_b [2.5983]
_cell_length_c [12.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CoNiPd]
_chemical_formula_sum '[Co2 Ni2 Pd2]'
_cell_volume [80.9201]
_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 0.0000 0.5000 0.5171 1
Ni Ni1 2 0.0000 0.5000 0.1483 1
Pd Pd2 2 0.0000 0.0000 0.3346 1
]
|
agm004820905
|
PbSSe2Tb4
|
data_[Tb4Pb1Se2S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2119]
_cell_length_b [4.1555]
_cell_length_c [7.2168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tb4PbSe2S]
_chemical_formula_sum '[Tb4 Pb1 Se2 S1]'
_cell_volume [203.9190]
_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
[
Tb Tb0 2 0.2422 0.0000 0.7337 1
Tb Tb1 2 0.2559 0.5000 0.2658 1
Pb Pb2 1 0.0000 0.0000 0.0000 1
Se Se3 1 0.5000 0.0000 0.5000 1
Se Se4 1 0.5000 0.5000 0.0000 1
S S5 1 0.0000 0.5000 0.5000 1
]
|
agm004398668
|
Pt3Y
|
data_[Y3Pt9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0253]
_cell_length_b [3.0253]
_cell_length_c [27.5496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YPt3]
_chemical_formula_sum '[Y3 Pt9]'
_cell_volume [218.3604]
_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
Pt Pt1 6 0.0000 0.0000 0.7509 1
Pt Pt2 3 -0.0000 -0.0000 0.5000 1
]
|
agm005823939
|
Au2CdZn2
|
data_[Zn4Cd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.3179]
_cell_length_b [4.5177]
_cell_length_c [9.9021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zn2CdAu2]
_chemical_formula_sum '[Zn4 Cd2 Au4]'
_cell_volume [193.1594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.0034 1
Zn Zn1 2 0.0000 0.5000 0.6799 1
Cd Cd2 2 0.0000 0.5000 0.3093 1
Au Au3 2 0.0000 0.0000 0.1456 1
Au Au4 2 0.0000 0.0000 0.5028 1
]
|
agm004145920
|
CrSeSr
|
data_[Sr2Cr2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6703]
_cell_length_b [3.6703]
_cell_length_c [11.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrCrSe]
_chemical_formula_sum '[Sr2 Cr2 Se2]'
_cell_volume [153.8748]
_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 0.6705 1
Cr Cr1 2 0.0000 0.0000 0.9539 1
Se Se2 2 0.0000 0.0000 0.3757 1
]
|
agm003424286
|
Au2Te3Tm
|
data_[Tm2Te6Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7088]
_cell_length_b [4.1887]
_cell_length_c [12.0298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmTe3Au2]
_chemical_formula_sum '[Tm2 Te6 Au4]'
_cell_volume [368.6916]
_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 0.2263 0.2500 0.2030 1
Te Te1 2 0.0430 0.7500 0.3134 1
Te Te2 2 0.3105 0.7500 0.0305 1
Te Te3 2 0.3803 0.7500 0.6468 1
Au Au4 2 0.0687 0.2500 0.9288 1
Au Au5 2 0.4266 0.7500 0.4078 1
]
|
agm003310541
|
Ag2La2Nd3
|
data_[La4Nd6Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2345]
_cell_length_b [3.8848]
_cell_length_c [9.6164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Nd3Ag2]
_chemical_formula_sum '[La4 Nd6 Ag4]'
_cell_volume [444.6366]
_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 0.1488 0.0000 0.8147 1
Nd Nd1 4 0.1135 0.5000 0.4478 1
Nd Nd2 2 0.0000 0.5000 0.0000 1
Ag Ag3 4 0.1689 0.0000 0.2292 1
]
|
agm001273491
|
PuRhSr
|
data_[Sr1Pu1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pu 1.2800 1.7500 0.9675
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5100]
_cell_length_b [4.5100]
_cell_length_c [5.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrPuRh]
_chemical_formula_sum '[Sr1 Pu1 Rh1]'
_cell_volume [91.6535]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.6667 0.3333 0.5000 1
Pu Pu1 1 0.3333 0.6667 0.0000 1
Rh Rh2 1 0.0000 0.0000 0.0000 1
]
|
agm004203986
|
FeNiRh2
|
data_[Fe2Ni2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8172]
_cell_length_b [2.6818]
_cell_length_c [4.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeNiRh2]
_chemical_formula_sum '[Fe2 Ni2 Rh4]'
_cell_volume [104.7475]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0036 0.5000 0.5060 1
Ni Ni1 2 0.2463 0.0000 0.7461 1
Rh Rh2 2 0.2522 0.5000 0.2540 1
Rh Rh3 2 0.4980 0.5000 0.9939 1
]
|
agm001379646
|
LiPdSbTm
|
data_[Li4Tm4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8983]
_cell_length_b [6.8983]
_cell_length_c [6.8983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiTmSbPd]
_chemical_formula_sum '[Li4 Tm4 Sb4 Pd4]'
_cell_volume [328.2668]
_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
Tm Tm1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.2500 0.2500 0.7500 1
Pd Pd3 4 0.2500 0.2500 0.2500 1
]
|
agm003502924
|
Al2Dy6Nd
|
data_[Nd2Dy12Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.7799]
_cell_length_b [4.7799]
_cell_length_c [27.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Nd(Dy3Al)2]
_chemical_formula_sum '[Nd2 Dy12 Al4]'
_cell_volume [631.9582]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.5000 1
Dy Dy1 8 0.2484 0.2484 0.6036 1
Dy Dy2 4 0.0000 0.5000 0.2500 1
Al Al3 4 0.0000 0.0000 0.1858 1
]
|
agm002421618
|
BeSi3Te
|
data_[Be1Si3Te1]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1555]
_cell_length_b [5.1555]
_cell_length_c [5.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BeSi3Te]
_chemical_formula_sum '[Be1 Si3 Te1]'
_cell_volume [137.0271]
_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
Si Si1 3 0.0000 0.0000 0.5000 1
Te Te2 1 0.0000 0.0000 0.0000 1
]
|
agm005945517
|
Pm2PuRh9
|
data_[Pm6Pu3Rh27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pu 1.2800 1.7500 0.9675
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2876]
_cell_length_b [5.2876]
_cell_length_c [26.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pm2PuRh9]
_chemical_formula_sum '[Pm6 Pu3 Rh27]'
_cell_volume [643.5583]
_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 6 0.0000 0.0000 0.1386 1
Pu Pu1 3 0.0000 0.0000 0.0000 1
Rh Rh2 18 0.0002 0.5001 0.0818 1
Rh Rh3 6 0.0000 0.0000 0.3331 1
Rh Rh4 3 -0.0000 -0.0000 0.5000 1
]
|
agm005617954
|
Ag2Cu3Li8
|
data_[Li8Cu3Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7074]
_cell_length_b [4.3390]
_cell_length_c [9.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li8Cu3Ag2]
_chemical_formula_sum '[Li8 Cu3 Ag2]'
_cell_volume [199.1323]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1636 0.5000 0.2581 1
Li Li1 2 0.2398 0.0000 0.7740 1
Li Li2 2 0.2569 0.0000 0.4185 1
Li Li3 2 0.4352 0.5000 0.8796 1
Cu Cu4 2 0.2536 0.0000 0.0506 1
Cu Cu5 1 0.0000 0.5000 0.0000 1
Ag Ag6 2 0.2736 0.5000 0.5879 1
]
|
agm002289668
|
Mn3SnYb2
|
data_[Yb6Mn9Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5473]
_cell_length_b [5.5473]
_cell_length_c [13.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Yb2Mn3Sn]
_chemical_formula_sum '[Yb6 Mn9 Sn3]'
_cell_volume [367.6760]
_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
[
Yb Yb0 6 0.0000 0.0000 0.3794 1
Mn Mn1 9 0.0000 0.5000 0.5000 1
Sn Sn2 3 0.0000 0.0000 0.0000 1
]
|
agm003715108
|
HfKSe3
|
data_[K4Hf4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8563]
_cell_length_b [5.0656]
_cell_length_c [8.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KHfSe3]
_chemical_formula_sum '[K4 Hf4 Se12]'
_cell_volume [687.6002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1271 0.5000 0.3494 1
Hf Hf1 4 0.1590 0.0000 0.8755 1
Se Se2 4 0.0086 0.0000 0.1398 1
Se Se3 4 0.1505 0.0000 0.5985 1
Se Se4 4 0.1711 0.5000 0.9811 1
]
|
agm004686095
|
AlRb3S8Y3
|
data_[Rb9Y9Al3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8861]
_cell_length_b [7.8861]
_cell_length_c [23.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3Y3AlS8]
_chemical_formula_sum '[Rb9 Y9 Al3 S24]'
_cell_volume [1271.1396]
_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
[
Rb Rb0 9 0.0000 0.5000 0.0000 1
Y Y1 9 0.0000 0.5000 0.5000 1
Al Al2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0279 0.5140 0.2260 1
S S4 6 0.0000 0.0000 0.2311 1
]
|
agm004855534
|
Er4Ho2ScY
|
data_[Y1Ho2Er4Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9361]
_cell_length_b [4.9361]
_cell_length_c [9.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YHo2Er4Sc]
_chemical_formula_sum '[Y1 Ho2 Er4 Sc1]'
_cell_volume [240.1236]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.0000 0.0000 0.5000 1
Ho Ho2 1 0.5000 0.5000 0.0000 1
Er Er3 4 0.0000 0.5000 0.2557 1
Sc Sc4 1 0.5000 0.5000 0.5000 1
]
|
agm004551883
|
Al2Ga2HoTb2
|
data_[Tb6Ho3Al6Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2618]
_cell_length_b [4.2618]
_cell_length_c [32.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2Ho(AlGa)2]
_chemical_formula_sum '[Tb6 Ho3 Al6 Ga6]'
_cell_volume [504.5779]
_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
[
Tb Tb0 6 0.0000 0.0000 0.1249 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
Al Al2 6 0.0000 0.0000 0.3920 1
Ga Ga3 6 0.0000 0.0000 0.2632 1
]
|
agm002103915
|
AuLaN
|
data_[La1Au1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6259]
_cell_length_b [3.6259]
_cell_length_c [4.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaAuN]
_chemical_formula_sum '[La1 Au1 N1]'
_cell_volume [59.2768]
_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
Au Au1 1 0.0000 0.0000 0.0000 1
N N2 1 0.0000 0.0000 0.5000 1
]
|
agm001359256
|
CoErNiZr
|
data_[Er4Zr4Co4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5246]
_cell_length_b [6.5246]
_cell_length_c [6.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErZrCoNi]
_chemical_formula_sum '[Er4 Zr4 Co4 Ni4]'
_cell_volume [277.7597]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
Ni Ni3 4 0.2500 0.2500 0.7500 1
]
|
agm003693771
|
DyNd6Pr12
|
data_[Pr36Nd18Dy3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3979]
_cell_length_b [12.3979]
_cell_length_c [15.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12Nd6Dy]
_chemical_formula_sum '[Pr36 Nd18 Dy3]'
_cell_volume [2063.1637]
_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
[
Pr Pr0 18 0.0011 0.1719 0.1899 1
Pr Pr1 18 0.0486 0.1976 0.4166 1
Nd Nd2 18 0.0146 0.5902 0.6861 1
Dy Dy3 3 0.0000 0.0000 0.0000 1
]
|
oqmd-6137012
|
Au2CeLa2Pd2Si4
|
data_[La4Ce2Si8Pd4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3064]
_cell_length_b [4.3214]
_cell_length_c [25.0751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2CeSi4(PdAu)2]
_chemical_formula_sum '[La4 Ce2 Si8 Pd4 Au4]'
_cell_volume [466.6329]
_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 0.0000 0.5000 0.3539 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.0000 0.4522 1
Si Si3 4 0.0000 0.5000 0.1912 1
Pd Pd4 4 0.0000 0.5000 0.0950 1
Au Au5 4 0.0000 0.0000 0.2488 1
]
|
agm001458425
|
Co2MnSW
|
data_[Mn1Co2W1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0586]
_cell_length_b [4.0586]
_cell_length_c [4.4515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnCo2WS]
_chemical_formula_sum '[Mn1 Co2 W1 S1]'
_cell_volume [73.3265]
_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 0.5000 0.5000 0.5000 1
Co Co1 2 0.0000 0.5000 0.0000 1
W W2 1 0.0000 0.0000 0.5000 1
S S3 1 0.0000 0.0000 0.0000 1
]
|
oqmd-6113835
|
BrCDy4I4
|
data_[Dy8C2I8Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1938]
_cell_length_b [3.9250]
_cell_length_c [8.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy4CI4Br]
_chemical_formula_sum '[Dy8 C2 I8 Br2]'
_cell_volume [614.4965]
_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
[
Dy Dy0 4 0.0006 0.0000 0.8028 1
Dy Dy1 4 0.1277 0.5000 0.0634 1
C C2 2 0.0000 0.5000 0.0000 1
I I3 4 0.1623 0.0000 0.3467 1
I I4 4 0.1666 0.0000 0.8152 1
Br Br5 2 0.0000 0.5000 0.5000 1
]
|
agm003038096
|
BHfK
|
data_[K2Hf2B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8296]
_cell_length_b [4.8296]
_cell_length_c [5.1869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [KHfB]
_chemical_formula_sum '[K2 Hf2 B2]'
_cell_volume [104.7753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2054 1
Hf Hf1 2 0.3333 0.6667 0.5311 1
B B2 2 0.3333 0.6667 0.0135 1
]
|
agm004500429
|
Cu12IrLa2Zn3
|
data_[La6Zn9Cu36Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1427]
_cell_length_b [6.1427]
_cell_length_c [27.6492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Zn3Cu12Ir]
_chemical_formula_sum '[La6 Zn9 Cu36 Ir3]'
_cell_volume [903.5020]
_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 0.3493 1
Zn Zn1 9 0.0000 0.5000 0.5000 1
Cu Cu2 18 0.0527 0.5264 0.5936 1
Cu Cu3 18 0.0729 0.5364 0.1179 1
Ir Ir4 3 0.0000 0.0000 0.0000 1
]
|
agm004025572
|
LaPtSc2
|
data_[La1Sc2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3492]
_cell_length_b [4.3492]
_cell_length_c [4.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaSc2Pt]
_chemical_formula_sum '[La1 Sc2 Pt1]'
_cell_volume [93.6251]
_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
Sc Sc1 2 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.0000 0.0000 0.5000 1
]
|
agm002144209
|
AcAu2Co
|
data_[Ac4Co4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Co 1.8800 1.3500 0.7683
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1996]
_cell_length_b [7.1996]
_cell_length_c [7.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcCoAu2]
_chemical_formula_sum '[Ac4 Co4 Au8]'
_cell_volume [373.1931]
_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 0.0000 0.0000 0.5000 1
Co Co1 4 0.0000 0.0000 0.0000 1
Au Au2 8 0.2500 0.2500 0.2500 1
]
|
agm003761265
|
AlGa5Sn
|
data_[Al1Ga5Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0544]
_cell_length_b [4.0544]
_cell_length_c [8.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlGa5Sn]
_chemical_formula_sum '[Al1 Ga5 Sn1]'
_cell_volume [143.8770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2437 1
Ga Ga2 1 0.0000 0.0000 0.0000 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
]
|
agm004443629
|
GaRh
|
data_[Ga6Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1747]
_cell_length_b [8.2528]
_cell_length_c [5.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [GaRh]
_chemical_formula_sum '[Ga6 Rh6]'
_cell_volume [192.8826]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.5000 0.1886 0.7556 1
Ga Ga1 2 0.0000 0.0000 0.1283 1
Rh Rh2 4 0.0000 0.2203 0.4806 1
Rh Rh3 2 0.5000 0.0000 0.4014 1
]
|
agm001329591
|
CdHgHoMg
|
data_[Ho4Mg4Cd4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1674]
_cell_length_b [7.1674]
_cell_length_c [7.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoMgCdHg]
_chemical_formula_sum '[Ho4 Mg4 Cd4 Hg4]'
_cell_volume [368.1965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Cd Cd2 4 0.2500 0.2500 0.7500 1
Hg Hg3 4 0.2500 0.2500 0.2500 1
]
|
agm003891633
|
CrMg2W
|
data_[Mg4Cr2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7712]
_cell_length_b [3.7712]
_cell_length_c [9.1741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mg2CrW]
_chemical_formula_sum '[Mg4 Cr2 W2]'
_cell_volume [130.4751]
_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 0.0000 0.5000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
]
|
agm004587971
|
K2NpTb2Te6
|
data_[K4Tb4Np2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Np 1.3600 1.7500 1.0000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6946]
_cell_length_b [13.3148]
_cell_length_c [8.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Tb2NpTe6]
_chemical_formula_sum '[K4 Tb4 Np2 Te12]'
_cell_volume [864.0429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1680 0.0000 1
Tb Tb1 4 0.0000 0.3326 0.5000 1
Np Np2 2 0.0000 0.0000 0.5000 1
Te Te3 8 0.2356 0.1639 0.7070 1
Te Te4 4 0.2391 0.5000 0.7056 1
]
|
agm003437351
|
Cu3Sm2Tm
|
data_[Sm2Tm1Cu3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4911]
_cell_length_b [3.4911]
_cell_length_c [10.5595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2TmCu3]
_chemical_formula_sum '[Sm2 Tm1 Cu3]'
_cell_volume [128.6955]
_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
[
Sm Sm0 2 0.5000 0.5000 0.1709 1
Tm Tm1 1 0.5000 0.5000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.3468 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
]
|
agm004632058
|
NdPm6Pr3Y2
|
data_[Pm12Pr6Nd2Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3383]
_cell_length_b [10.9786]
_cell_length_c [12.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm6Pr3NdY2]
_chemical_formula_sum '[Pm12 Pr6 Nd2 Y4]'
_cell_volume [831.4818]
_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 8 0.2492 0.1667 0.2471 1
Pr Pr1 4 0.0000 0.1670 0.5000 1
Pm Pm2 4 0.2490 0.5000 0.2472 1
Pr Pr3 2 0.0000 0.5000 0.5000 1
Nd Nd4 2 0.0000 0.0000 0.0000 1
Y Y5 4 0.0000 0.3334 0.0000 1
]
|
agm003560062
|
HoS4Sr3
|
data_[Sr6Ho2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.3698]
_cell_length_b [11.7778]
_cell_length_c [4.1456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr3HoS4]
_chemical_formula_sum '[Sr6 Ho2 S8]'
_cell_volume [408.6640]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.0000 1
Sr Sr1 2 0.0000 0.5000 0.5000 1
Ho Ho2 2 0.0000 0.0000 0.5000 1
S S3 4 0.0000 0.2391 0.5000 1
S S4 4 0.2316 0.0000 0.0000 1
]
|
agm004649660
|
Pm3ScSm6Tb2
|
data_[Tb4Pm6Sm12Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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/m]
_cell_length_a [6.2316]
_cell_length_b [10.7932]
_cell_length_c [11.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Pm3Sm6Sc]
_chemical_formula_sum '[Tb4 Pm6 Sm12 Sc2]'
_cell_volume [787.4996]
_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 4 0.0000 0.3334 0.0000 1
Pm Pm1 4 0.0000 0.1666 0.5000 1
Pm Pm2 2 0.0000 0.5000 0.5000 1
Sm Sm3 8 0.2464 0.1651 0.2447 1
Sm Sm4 4 0.2489 0.0000 0.7549 1
Sc Sc5 2 0.0000 0.0000 0.0000 1
]
|
oqmd-5759038
|
ErHf2
|
data_[Er2Hf4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.6176]
_cell_length_b [5.6176]
_cell_length_c [5.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ErHf2]
_chemical_formula_sum '[Er2 Hf4]'
_cell_volume [173.2348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.0000 1
Hf Hf1 4 0.1650 0.8350 0.5000 1
]
|
agm004972745
|
AcDy2Pr6Y
|
data_[Ac4Pr24Dy8Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4345]
_cell_length_b [15.6131]
_cell_length_c [9.8932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AcPr6Dy2Y]
_chemical_formula_sum '[Ac4 Pr24 Dy8 Y4]'
_cell_volume [1447.8294]
_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 0.0000 0.0268 0.7500 1
Pr Pr1 8 0.0630 0.1837 0.4468 1
Pr Pr2 8 0.1000 0.3922 0.6192 1
Pr Pr3 8 0.2166 0.2271 0.8167 1
Dy Dy4 8 0.2429 0.4465 0.9537 1
Y Y5 4 0.0000 0.4113 0.2500 1
]
|
agm002683427
|
FeHP2
|
data_[Fe4P8H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4114]
_cell_length_b [5.4114]
_cell_length_c [5.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [FeP2H]
_chemical_formula_sum '[Fe4 P8 H4]'
_cell_volume [158.4633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.5000 1
P P1 8 0.2500 0.2500 0.2500 1
H H2 4 0.0000 0.0000 0.0000 1
]
|
agm001254990
|
H12Rh5Zr3
|
data_[Zr24H96Rh40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.2569]
_cell_length_b [11.2569]
_cell_length_c [11.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zr3H12Rh5]
_chemical_formula_sum '[Zr24 H96 Rh40]'
_cell_volume [1426.4621]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 24 0.0000 0.2500 0.1250 1
H H1 96 0.0255 0.0595 0.6458 1
Rh Rh2 24 0.0000 0.2500 0.3750 1
Rh Rh3 16 0.0000 0.0000 0.0000 1
]
|
agm001262909
|
DyErY
|
data_[Dy1Y1Er1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.5762]
_cell_length_b [5.5762]
_cell_length_c [3.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [DyYEr]
_chemical_formula_sum '[Dy1 Y1 Er1]'
_cell_volume [94.1983]
_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 0.5000 1
Y Y1 1 0.6667 0.3333 0.0000 1
Er Er2 1 0.3333 0.6667 0.5000 1
]
|
agm005959071
|
InLi5Sb3
|
data_[Li20In4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7793]
_cell_length_b [6.6236]
_cell_length_c [9.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5InSb3]
_chemical_formula_sum '[Li20 In4 Sb12]'
_cell_volume [870.4888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1633 0.2590 0.0782 1
Li Li1 8 0.1664 0.2538 0.5836 1
Li Li2 4 0.0000 0.2477 0.7500 1
In In3 4 0.0000 0.2714 0.2500 1
Sb Sb4 8 0.1716 0.4997 0.8335 1
Sb Sb5 4 0.0000 0.0000 0.0000 1
]
|
agm004025416
|
AgRuZr
|
data_[Zr1Ag1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2513]
_cell_length_b [3.2513]
_cell_length_c [6.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrAgRu]
_chemical_formula_sum '[Zr1 Ag1 Ru1]'
_cell_volume [58.1645]
_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
[
Zr Zr0 1 0.6667 0.3333 0.6351 1
Ag Ag1 1 0.0000 0.0000 0.0080 1
Ru Ru2 1 0.3333 0.6667 0.3569 1
]
|
agm003644215
|
Ag5Ho4Tb
|
data_[Tb1Ho4Ag5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5946]
_cell_length_b [3.5946]
_cell_length_c [18.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbHo4Ag5]
_chemical_formula_sum '[Tb1 Ho4 Ag5]'
_cell_volume [238.1241]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Ho Ho1 2 0.0000 0.0000 0.2010 1
Ho Ho2 2 0.0000 0.0000 0.4003 1
Ag Ag3 2 0.5000 0.5000 0.1022 1
Ag Ag4 2 0.5000 0.5000 0.3006 1
Ag Ag5 1 0.5000 0.5000 0.5000 1
]
|
agm005442756
|
CdClFe4
|
data_[Cd4Fe16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2088]
_cell_length_b [7.2088]
_cell_length_c [7.2088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdFe4Cl]
_chemical_formula_sum '[Cd4 Fe16 Cl4]'
_cell_volume [374.6151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2500 0.2500 0.7500 1
Fe Fe1 16 0.1230 0.1230 0.3770 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
]
|
agm002091458
|
BeLiMg
|
data_[Li4Mg4Be4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [4.6025]
_cell_length_b [6.4064]
_cell_length_c [6.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [LiMgBe]
_chemical_formula_sum '[Li4 Mg4 Be4]'
_cell_volume [188.2599]
_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 0.2500 0.1625 0.0672 1
Mg Mg1 4 0.2500 0.6674 0.2390 1
Be Be2 4 0.0000 0.0000 0.4019 1
]
|
oqmd-5415697
|
CaIn5Rh
|
data_[Ca1In5Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6747]
_cell_length_b [4.6747]
_cell_length_c [7.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaIn5Rh]
_chemical_formula_sum '[Ca1 In5 Rh1]'
_cell_volume [165.8905]
_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 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.5000 0.3022 1
In In2 1 0.5000 0.5000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
oqmd-4158086
|
SbZr
|
data_[Zr4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8329]
_cell_length_b [5.8329]
_cell_length_c [5.8329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrSb]
_chemical_formula_sum '[Zr4 Sb4]'
_cell_volume [198.4478]
_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
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
agm001504602
|
AlCu2GeOs
|
data_[Al1Cu2Ge1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7048]
_cell_length_b [4.7048]
_cell_length_c [4.6285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlCu2GeOs]
_chemical_formula_sum '[Al1 Cu2 Ge1 Os1]'
_cell_volume [102.4540]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.5000 0.0000 1
Ge Ge2 1 0.5000 0.5000 0.5000 1
Os Os3 1 0.0000 0.0000 0.0000 1
]
|
agm005696029
|
MgPr6Si2
|
data_[Pr24Mg4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1298]
_cell_length_b [10.1875]
_cell_length_c [10.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr6MgSi2]
_chemical_formula_sum '[Pr24 Mg4 Si8]'
_cell_volume [1095.5161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.2070 0.2460 1
Pr Pr1 8 0.2016 0.5000 0.1775 1
Pr Pr2 8 0.2239 0.3217 0.5000 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
Mg Mg4 2 0.0000 0.0000 0.5000 1
Si Si5 4 0.0000 0.3601 0.0000 1
Si Si6 4 0.0000 0.5000 0.3873 1
]
|
agm002976796
|
Fe2La2Tc
|
data_[La4Fe4Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.5768]
_cell_length_b [6.5768]
_cell_length_c [4.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La2Fe2Tc]
_chemical_formula_sum '[La4 Fe4 Tc2]'
_cell_volume [202.7842]
_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 0.1841 0.6841 0.5000 1
Fe Fe1 4 0.1245 0.3755 0.0000 1
Tc Tc2 2 0.0000 0.0000 0.0000 1
]
|
agm002067383
|
Ge2Se
|
data_[Ge8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2123]
_cell_length_b [3.8598]
_cell_length_c [4.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ge2Se]
_chemical_formula_sum '[Ge8 Se4]'
_cell_volume [266.0368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0783 0.0000 0.5728 1
Ge Ge1 4 0.2491 0.5000 0.2452 1
Se Se2 4 0.0988 0.5000 0.1642 1
]
|
agm004824120
|
PSb2SeTh4
|
data_[Th4Sb2P1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5327]
_cell_length_b [4.3065]
_cell_length_c [7.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4Sb2PSe]
_chemical_formula_sum '[Th4 Sb2 P1 Se1]'
_cell_volume [231.4809]
_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
[
Th Th0 2 0.2520 0.0000 0.7225 1
Th Th1 2 0.2696 0.5000 0.2818 1
Sb Sb2 1 0.0000 0.0000 0.0000 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
P P4 1 0.5000 0.0000 0.5000 1
Se Se5 1 0.0000 0.5000 0.5000 1
]
|
oqmd-9031252
|
AuEuS3Tb
|
data_[Tb2Eu2Au2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Eu 1.2000 1.8500 1.1985
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6352]
_cell_length_b [3.9555]
_cell_length_c [9.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbEuAuS3]
_chemical_formula_sum '[Tb2 Eu2 Au2 S6]'
_cell_volume [273.8715]
_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 0.1872 0.2500 0.1610 1
Eu Eu1 2 0.2631 0.7500 0.7186 1
Au Au2 2 0.3784 0.7500 0.4132 1
S S3 2 0.0742 0.2500 0.8595 1
S S4 2 0.1924 0.2500 0.4655 1
S S5 2 0.4410 0.7500 0.1613 1
]
|
agm001820778
|
Hg12K5Zn3
|
data_[K40Zn24Hg96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.6656]
_cell_length_b [18.6656]
_cell_length_c [18.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K5(ZnHg4)3]
_chemical_formula_sum '[K40 Zn24 Hg96]'
_cell_volume [6503.1898]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0000 0.2500 0.3750 1
K K1 16 0.0000 0.0000 0.0000 1
Zn Zn2 24 0.0000 0.2500 0.1250 1
Hg Hg3 96 0.0037 0.1002 0.6457 1
]
|
agm001105584
|
BiHTh3
|
data_[Th3Bi1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0096]
_cell_length_b [5.0096]
_cell_length_c [5.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Th3BiH]
_chemical_formula_sum '[Th3 Bi1 H1]'
_cell_volume [125.7228]
_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
[
Th Th0 3 0.0000 0.0000 0.5000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
]
|
agm005015310
|
CeLaSe2Te
|
data_[La2Ce2Te2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.7016]
_cell_length_b [4.7016]
_cell_length_c [14.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaCeTeSe2]
_chemical_formula_sum '[La2 Ce2 Te2 Se4]'
_cell_volume [320.6709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.8679 1
Ce Ce1 2 0.0000 0.0000 0.1357 1
Te Te2 2 0.0000 0.0000 0.4998 1
Se Se3 4 0.0000 0.5000 0.2483 1
]
|
agm003393380
|
O2STi2
|
data_[Ti4S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1769]
_cell_length_b [3.2053]
_cell_length_c [8.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2SO2]
_chemical_formula_sum '[Ti4 S2 O4]'
_cell_volume [118.0463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1121 0.2500 0.2107 1
Ti Ti1 2 0.2755 0.2500 0.5730 1
S S2 2 0.2650 0.7500 0.0439 1
O O3 2 0.2121 0.7500 0.3996 1
O O4 2 0.3386 0.7500 0.7122 1
]
|
agm002916323
|
Cl2Cr2Ir
|
data_[Cr4Ir2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0334]
_cell_length_b [4.0334]
_cell_length_c [8.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cr2IrCl2]
_chemical_formula_sum '[Cr4 Ir2 Cl4]'
_cell_volume [145.1928]
_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 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.3566 1
]
|
agm002445946
|
Cl3HgOs
|
data_[Hg1Os1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2764]
_cell_length_b [5.2764]
_cell_length_c [5.2764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HgOsCl3]
_chemical_formula_sum '[Hg1 Os1 Cl3]'
_cell_volume [146.9009]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Os Os1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.5000 1
]
|
oqmd-4188937
|
BeNaTb
|
data_[Na4Tb4Be4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6829]
_cell_length_b [6.6829]
_cell_length_c [6.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaTbBe]
_chemical_formula_sum '[Na4 Tb4 Be4]'
_cell_volume [298.4652]
_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 0.2500 0.2500 0.7500 1
Tb Tb1 4 0.2500 0.2500 0.2500 1
Be Be2 4 0.0000 0.0000 0.0000 1
]
|
agm004550937
|
Ag2HoPm2Tl2
|
data_[Pm6Ho3Tl6Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8936]
_cell_length_b [4.8936]
_cell_length_c [27.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pm2Ho(TlAg)2]
_chemical_formula_sum '[Pm6 Ho3 Tl6 Ag6]'
_cell_volume [569.1173]
_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 6 0.0000 0.0000 0.1242 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
Tl Tl2 6 0.0000 0.0000 0.2619 1
Ag Ag3 6 0.0000 0.0000 0.3890 1
]
|
agm005852145
|
In2NaTe3
|
data_[Na4In8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [14.7024]
_cell_length_b [9.6371]
_cell_length_c [6.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaIn2Te3]
_chemical_formula_sum '[Na4 In8 Te12]'
_cell_volume [888.0218]
_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 0.3470 0.2500 1
In In1 8 0.1672 0.1570 0.7500 1
Te Te2 8 0.1785 0.1506 0.2500 1
Te Te3 4 0.0000 0.3162 0.7500 1
]
|
oqmd-8922442
|
CoMn4N2Zn
|
data_[Mn4Zn1Co1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.7829]
_cell_length_b [2.7829]
_cell_length_c [12.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mn4ZnCoN2]
_chemical_formula_sum '[Mn4 Zn1 Co1 N2]'
_cell_volume [84.6142]
_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 2 0.0000 0.0000 0.3327 1
Mn Mn1 2 0.6667 0.3333 0.1556 1
Zn Zn2 1 0.6667 0.3333 0.5000 1
Co Co3 1 0.0000 0.0000 0.0000 1
N N4 2 0.3333 0.6667 0.2463 1
]
|
agm002717337
|
AlO2Pt
|
data_[Al4Pt4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5804]
_cell_length_b [5.5804]
_cell_length_c [5.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlPtO2]
_chemical_formula_sum '[Al4 Pt4 O8]'
_cell_volume [173.7809]
_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
[
Al Al0 4 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.2500 0.2500 1
]
|
agm001269697
|
AuBiU
|
data_[U1Bi1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1941]
_cell_length_b [5.1941]
_cell_length_c [3.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [UBiAu]
_chemical_formula_sum '[U1 Bi1 Au1]'
_cell_volume [73.5618]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.3333 0.6667 0.6806 1
Bi Bi1 1 0.6667 0.3333 0.1946 1
Au Au2 1 0.0000 0.0000 0.1249 1
]
|
oqmd-7740898
|
CdCu4Hf
|
data_[Hf4Cd4Cu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0138]
_cell_length_b [7.0138]
_cell_length_c [7.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfCdCu4]
_chemical_formula_sum '[Hf4 Cd4 Cu16]'
_cell_volume [345.0378]
_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
[
Hf Hf0 4 0.2500 0.2500 0.7500 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 16 0.1250 0.1250 0.3750 1
]
|
agm001574940
|
NiRu2SeY
|
data_[Y1Ni1Ru2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6004]
_cell_length_b [4.6004]
_cell_length_c [4.3723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YNiRu2Se]
_chemical_formula_sum '[Y1 Ni1 Ru2 Se1]'
_cell_volume [92.5345]
_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
[
Y Y0 1 0.5000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.5000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
Se Se3 1 0.0000 0.0000 0.0000 1
]
|
agm003334386
|
B4Os3Y2
|
data_[Y8B16Os12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.7022]
_cell_length_b [9.1679]
_cell_length_c [9.6734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Y2B4Os3]
_chemical_formula_sum '[Y8 B16 Os12]'
_cell_volume [505.6943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0000 0.0000 0.3418 1
B B1 16 0.0000 0.2167 0.1654 1
Os Os2 8 0.2500 0.2500 0.0000 1
Os Os3 4 0.0000 0.0000 0.0000 1
]
|
agm005179227
|
CsHgSTe
|
data_[Cs2Hg2Te2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0936]
_cell_length_b [4.7539]
_cell_length_c [4.5843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsHgTeS]
_chemical_formula_sum '[Cs2 Hg2 Te2 S2]'
_cell_volume [305.0922]
_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 0.2958 0.0000 0.4595 1
Hg Hg1 2 0.0262 0.0000 0.5442 1
Te Te2 2 0.0518 0.5000 0.0440 1
S S3 2 0.2134 0.5000 0.9333 1
]
|
agm001504574
|
Cs2HgLiY
|
data_[Cs2Li1Y1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.9826]
_cell_length_b [6.9826]
_cell_length_c [6.0291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2LiYHg]
_chemical_formula_sum '[Cs2 Li1 Y1 Hg1]'
_cell_volume [293.9588]
_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 2 0.0000 0.5000 0.0000 1
Li Li1 1 0.0000 0.0000 0.0000 1
Y Y2 1 0.0000 0.0000 0.5000 1
Hg Hg3 1 0.5000 0.5000 0.5000 1
]
|
agm001979766
|
FGaTm2
|
data_[Tm6Ga3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4622]
_cell_length_b [4.4622]
_cell_length_c [20.5551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2GaF]
_chemical_formula_sum '[Tm6 Ga3 F3]'
_cell_volume [354.4399]
_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 6 0.0000 0.0000 0.1042 1
Ga Ga1 3 -0.0000 -0.0000 0.5000 1
F F2 3 0.0000 0.0000 0.0000 1
]
|
agm004417856
|
ReSrZr
|
data_[Sr1Zr1Re1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9629]
_cell_length_b [4.9629]
_cell_length_c [3.1186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrZrRe]
_chemical_formula_sum '[Sr1 Zr1 Re1]'
_cell_volume [66.5197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.6667 0.3333 0.3212 1
Zr Zr1 1 0.3333 0.6667 0.7281 1
Re Re2 1 0.0000 0.0000 0.9507 1
]
|
agm2000137204
|
OPaTe
|
data_[Pa2Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9086]
_cell_length_b [3.9086]
_cell_length_c [20.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PaTeO]
_chemical_formula_sum '[Pa2 Te2 O2]'
_cell_volume [319.8743]
_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 0.5000 0.4373 1
Te Te1 2 0.0000 0.5000 0.6418 1
O O2 2 0.0000 0.0000 0.5000 1
]
|
agm003350649
|
H7Rb3Zn2
|
data_[Rb6Zn4H14]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0501]
_cell_length_b [22.2227]
_cell_length_c [3.9586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Rb3Zn2H7]
_chemical_formula_sum '[Rb6 Zn4 H14]'
_cell_volume [356.2930]
_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 0.3247 0.5000 1
Rb Rb1 2 0.0000 0.5000 0.5000 1
Zn Zn2 4 0.0000 0.0886 0.0000 1
H H3 4 0.0000 0.0880 0.5000 1
H H4 4 0.0000 0.1694 0.0000 1
H H5 4 0.0000 0.4117 0.0000 1
H H6 2 0.0000 0.0000 0.0000 1
]
|
agm001626178
|
HMoPtTa2
|
data_[Ta2Mo1H1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3562]
_cell_length_b [4.3562]
_cell_length_c [3.6758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ta2MoHPt]
_chemical_formula_sum '[Ta2 Mo1 H1 Pt1]'
_cell_volume [69.7549]
_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
[
Ta Ta0 2 0.0000 0.5000 0.0000 1
Mo Mo1 1 0.5000 0.5000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
Pt Pt3 1 0.0000 0.0000 0.5000 1
]
|
agm005092333
|
F6GeLiSb
|
data_[Li1Ge1Sb1F6]
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
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.7492]
_cell_length_b [5.7492]
_cell_length_c [4.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LiGeSbF6]
_chemical_formula_sum '[Li1 Ge1 Sb1 F6]'
_cell_volume [137.7948]
_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 0.4844 1
Ge Ge1 1 0.3333 0.6667 0.9586 1
Sb Sb2 1 0.6667 0.3333 0.5387 1
F F3 3 0.1028 0.3633 0.7211 1
F F4 3 0.3562 0.2334 0.2850 1
]
|
agm002414792
|
BeBiRh3
|
data_[Be1Bi1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9233]
_cell_length_b [4.9233]
_cell_length_c [4.9233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BeBiRh3]
_chemical_formula_sum '[Be1 Bi1 Rh3]'
_cell_volume [119.3356]
_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
Bi Bi1 1 0.0000 0.0000 0.0000 1
Rh Rh2 3 0.0000 0.0000 0.5000 1
]
|
agm003650344
|
Ce4In5Tm
|
data_[Ce4Tm1In5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3764]
_cell_length_b [3.3764]
_cell_length_c [23.4905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce4TmIn5]
_chemical_formula_sum '[Ce4 Tm1 In5]'
_cell_volume [267.7923]
_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
[
Ce Ce0 2 0.0000 0.0000 0.1957 1
Ce Ce1 2 0.0000 0.0000 0.3986 1
Tm Tm2 1 0.0000 0.0000 0.0000 1
In In3 2 0.5000 0.5000 0.0945 1
In In4 2 0.5000 0.5000 0.2973 1
In In5 1 0.5000 0.5000 0.5000 1
]
|
agm001307339
|
CeGdPdSi
|
data_[Ce4Gd4Si4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1492]
_cell_length_b [7.1492]
_cell_length_c [7.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeGdSiPd]
_chemical_formula_sum '[Ce4 Gd4 Si4 Pd4]'
_cell_volume [365.3995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2500 0.2500 0.7500 1
Gd Gd1 4 0.2500 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.5000 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
]
|
agm004070004
|
ClRe2Sr
|
data_[Sr1Re2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2247]
_cell_length_b [3.2247]
_cell_length_c [8.7297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrRe2Cl]
_chemical_formula_sum '[Sr1 Re2 Cl1]'
_cell_volume [90.7804]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5012 1
Re Re1 1 0.0000 0.0000 0.0783 1
Re Re2 1 0.5000 0.5000 0.2112 1
Cl Cl3 1 0.5000 0.5000 0.7093 1
]
|
agm001807882
|
OsPbSbTe2
|
data_[Sb1Te2Os1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Os 2.2000 1.3000 0.6730
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7274]
_cell_length_b [5.7274]
_cell_length_c [5.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SbTe2OsPb]
_chemical_formula_sum '[Sb1 Te2 Os1 Pb1]'
_cell_volume [190.6515]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0000 0.0000 0.5000 1
Te Te1 2 0.0000 0.5000 0.0000 1
Os Os2 1 0.5000 0.5000 0.5000 1
Pb Pb3 1 0.0000 0.0000 0.0000 1
]
|
agm005898467
|
HgPd4Te
|
data_[Hg4Te4Pd16]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7241]
_cell_length_b [3.9239]
_cell_length_c [16.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgTePd4]
_chemical_formula_sum '[Hg4 Te4 Pd16]'
_cell_volume [440.6235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2021 0.2500 0.7920 1
Te Te1 4 0.2107 0.7500 0.5447 1
Pd Pd2 4 0.0189 0.7500 0.0639 1
Pd Pd3 4 0.0740 0.2500 0.6371 1
Pd Pd4 4 0.1082 0.2500 0.1927 1
Pd Pd5 4 0.2076 0.2500 0.4165 1
]
|
oqmd-9206440
|
As2MnRe
|
data_[Mn2Re2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3728]
_cell_length_b [5.7875]
_cell_length_c [6.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnReAs2]
_chemical_formula_sum '[Mn2 Re2 As4]'
_cell_volume [122.5626]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.7575 0.6906 1
Re Re1 2 0.0000 0.2567 0.8094 1
As As2 2 0.0000 0.4390 0.4264 1
As As3 2 0.0000 0.9469 0.0736 1
]
|
agm004548875
|
Cd2CePr2Tl2
|
data_[Ce3Pr6Tl6Cd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1079]
_cell_length_b [5.1079]
_cell_length_c [27.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CePr2(TlCd)2]
_chemical_formula_sum '[Ce3 Pr6 Tl6 Cd6]'
_cell_volume [617.4067]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Pr Pr1 6 0.0000 0.0000 0.1264 1
Tl Tl2 6 0.0000 0.0000 0.2621 1
Cd Cd3 6 0.0000 0.0000 0.3941 1
]
|
agm004875253
|
IKO8P2
|
data_[K2P4I2O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3999]
_cell_length_b [5.3669]
_cell_length_c [8.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KP2IO8]
_chemical_formula_sum '[K2 P4 I2 O16]'
_cell_volume [378.2123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
P P1 4 0.1352 0.5000 0.7941 1
I I2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0251 0.2628 0.8149 1
O O4 4 0.2018 0.5000 0.6343 1
O O5 4 0.2437 0.0000 0.0541 1
]
|
agm001692592
|
Cl2CsMoS
|
data_[Cs1Mo1S1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.1402]
_cell_length_b [6.1402]
_cell_length_c [5.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMoSCl2]
_chemical_formula_sum '[Cs1 Mo1 S1 Cl2]'
_cell_volume [209.7652]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mo Mo1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
Cl Cl3 2 0.0000 0.5000 0.0000 1
]
|
agm005612168
|
Ga2Sm3Tm
|
data_[Sm6Tm2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.0638]
_cell_length_b [9.5885]
_cell_length_c [6.5778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sm3TmGa2]
_chemical_formula_sum '[Sm6 Tm2 Ga4]'
_cell_volume [319.3844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0464 0.4742 1
Sm Sm1 2 0.0000 0.3321 0.8172 1
Sm Sm2 2 0.5000 0.1797 0.1819 1
Tm Tm3 2 0.5000 0.4485 0.5235 1
Ga Ga4 2 0.0000 0.3537 0.2971 1
Ga Ga5 2 0.5000 0.1470 0.7062 1
]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.