Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm002723135
|
LaPRe2
|
data_[La4Re8P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4976]
_cell_length_b [6.4976]
_cell_length_c [6.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaRe2P]
_chemical_formula_sum '[La4 Re8 P4]'
_cell_volume [274.3259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Re Re1 8 0.2500 0.2500 0.2500 1
P P2 4 0.0000 0.0000 0.0000 1
]
|
agm2000075788
|
As2Be2Zn
|
data_[Be2Zn1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8145]
_cell_length_b [3.6565]
_cell_length_c [18.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Be2ZnAs2]
_chemical_formula_sum '[Be2 Zn1 As2]'
_cell_volume [253.3400]
_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 0.3300 0.0000 0.5300 1
Be Be1 1 0.7099 0.5000 0.5242 1
Zn Zn2 1 0.1584 0.5000 0.4293 1
As As3 1 0.2152 0.5000 0.5953 1
As As4 1 0.6530 0.0000 0.4212 1
]
|
agm004687259
|
Ho3Na3Se8Sn
|
data_[Na9Ho9Sn3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1704]
_cell_length_b [8.1704]
_cell_length_c [21.2906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Ho3SnSe8]
_chemical_formula_sum '[Na9 Ho9 Sn3 Se24]'
_cell_volume [1230.8327]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.5000 0.5000 1
Ho Ho1 9 0.0000 0.5000 0.0000 1
Sn Sn2 3 -0.0000 -0.0000 0.0000 1
Se Se3 18 0.0114 0.5057 0.7412 1
Se Se4 6 0.0000 0.0000 0.2578 1
]
|
agm005767136
|
Be17CrTa
|
data_[Ta3Be51Cr3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2982]
_cell_length_b [7.2982]
_cell_length_c [10.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaBe17Cr]
_chemical_formula_sum '[Ta3 Be51 Cr3]'
_cell_volume [491.6127]
_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
[
Ta Ta0 3 0.0000 0.0000 0.3381 1
Be Be1 18 0.0373 0.3667 0.6668 1
Be Be2 9 0.0005 0.5003 0.1533 1
Be Be3 9 0.1696 0.3392 0.8357 1
Be Be4 9 0.1715 0.3429 0.1781 1
Be Be5 3 0.0000 0.0000 0.0976 1
Be Be6 3 0.0000 0.0000 0.8986 1
Cr Cr7 3 0.0000 0.0000 0.6636 1
]
|
agm004466069
|
CrK
|
data_[K6Cr6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4080]
_cell_length_b [15.9843]
_cell_length_c [7.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KCr]
_chemical_formula_sum '[K6 Cr6]'
_cell_volume [426.7646]
_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
[
K K0 4 0.5000 0.2151 0.7568 1
K K1 2 0.5000 0.0000 0.0621 1
Cr Cr2 4 0.0000 0.0912 0.4313 1
Cr Cr3 2 0.5000 0.0000 0.5638 1
]
|
agm2000121645
|
BrIn
|
data_[In3Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6756]
_cell_length_b [4.6756]
_cell_length_c [21.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [InBr]
_chemical_formula_sum '[In3 Br3]'
_cell_volume [471.9875]
_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
[
In In0 2 0.0000 0.0000 0.3474 1
In In1 1 0.5000 0.5000 0.5000 1
Br Br2 2 0.5000 0.5000 0.3482 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
agm002323226
|
Au2Ga3V
|
data_[V1Ga3Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3361]
_cell_length_b [5.3361]
_cell_length_c [4.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [VGa3Au2]
_chemical_formula_sum '[V1 Ga3 Au2]'
_cell_volume [109.4112]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
Au Au2 2 0.3333 0.6667 0.0000 1
]
|
agm002434684
|
CRe3Sb
|
data_[Re3Sb1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8391]
_cell_length_b [4.8391]
_cell_length_c [4.8391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Re3SbC]
_chemical_formula_sum '[Re3 Sb1 C1]'
_cell_volume [113.3163]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 3 0.0000 0.0000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
C C2 1 0.5000 0.5000 0.5000 1
]
|
oqmd-9742645
|
Pt5Sn2
|
data_[Sn2Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.0631]
_cell_length_b [4.0631]
_cell_length_c [7.6208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sn2Pt5]
_chemical_formula_sum '[Sn2 Pt5]'
_cell_volume [125.8097]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Pt Pt2 4 0.0000 0.5000 0.2629 1
Pt Pt3 1 0.5000 0.5000 0.0000 1
]
|
agm001003358
|
NiTcTi
|
data_[Ti4Tc4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tc 1.9000 1.3500 0.7417
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2206]
_cell_length_b [5.1902]
_cell_length_c [6.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTcNi]
_chemical_formula_sum '[Ti4 Tc4 Ni4]'
_cell_volume [168.1492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1704 0.0000 0.7097 1
Tc Tc1 4 0.1632 0.5000 0.6857 1
Ni Ni2 4 0.0000 0.2512 0.0000 1
]
|
agm005887474
|
Ac12CdNd3
|
data_[Ac12Nd3Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4827]
_cell_length_b [5.4827]
_cell_length_c [22.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ac12Nd3Cd]
_chemical_formula_sum '[Ac12 Nd3 Cd1]'
_cell_volume [664.5369]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.5000 0.1220 1
Ac Ac1 4 0.0000 0.5000 0.3736 1
Ac Ac2 2 0.5000 0.5000 0.2473 1
Ac Ac3 1 0.5000 0.5000 0.0000 1
Ac Ac4 1 0.5000 0.5000 0.5000 1
Nd Nd5 2 0.0000 0.0000 0.2469 1
Nd Nd6 1 0.0000 0.0000 0.5000 1
Cd Cd7 1 0.0000 0.0000 0.0000 1
]
|
agm005006075
|
AcAs2NaNi
|
data_[Na2Ac2Ni2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ac 1.1000 1.9500 1.2600
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.2595]
_cell_length_b [6.7484]
_cell_length_c [6.3214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NaAcNiAs2]
_chemical_formula_sum '[Na2 Ac2 Ni2 As4]'
_cell_volume [224.3661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2500 0.0000 0.3949 1
Ac Ac1 2 0.2500 0.5000 0.2240 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
As As3 4 0.2500 0.2326 0.7948 1
]
|
agm001500573
|
OsPSi2W
|
data_[Si2P1Os1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4715]
_cell_length_b [4.4715]
_cell_length_c [5.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Si2POsW]
_chemical_formula_sum '[Si2 P1 Os1 W1]'
_cell_volume [100.1085]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.5000 0.0000 1
P P1 1 0.5000 0.5000 0.5000 1
Os Os2 1 0.0000 0.0000 0.0000 1
W W3 1 0.0000 0.0000 0.5000 1
]
|
agm005656983
|
Nd6Pr5Sc2
|
data_[Pr10Nd12Sc4]
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
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.9696]
_cell_length_b [22.9933]
_cell_length_c [3.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Pr5(Nd3Sc)2]
_chemical_formula_sum '[Pr10 Nd12 Sc4]'
_cell_volume [897.7652]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0856 0.2480 0.5000 1
Pr Pr1 4 0.1676 0.9947 0.5000 1
Pr Pr2 2 0.0000 0.5000 0.5000 1
Nd Nd3 4 0.0259 0.1137 0.0000 1
Nd Nd4 4 0.1415 0.3823 0.0000 1
Nd Nd5 4 0.1652 0.6394 0.5000 1
Sc Sc6 4 0.1649 0.7696 0.0000 1
]
|
agm003335688
|
Au4Ho2Mg3
|
data_[Ho8Mg12Au16]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0117]
_cell_length_b [16.2318]
_cell_length_c [7.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ho2Mg3Au4]
_chemical_formula_sum '[Ho8 Mg12 Au16]'
_cell_volume [763.1837]
_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 8 0.0000 0.1018 0.4041 1
Mg Mg1 8 0.2500 0.2246 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
Au Au3 8 0.0000 0.1735 0.0431 1
Au Au4 8 0.2500 0.0551 0.7500 1
]
|
agm001094128
|
Ac2MgTb
|
data_[Ac8Tb4Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3530]
_cell_length_b [8.3530]
_cell_length_c [8.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ac2TbMg]
_chemical_formula_sum '[Ac8 Tb4 Mg4]'
_cell_volume [582.8170]
_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 8 0.2500 0.2500 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
]
|
agm004754293
|
Au2DySb2Sr
|
data_[Sr1Dy1Sb2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6864]
_cell_length_b [4.6864]
_cell_length_c [8.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrDy(SbAu)2]
_chemical_formula_sum '[Sr1 Dy1 Sb2 Au2]'
_cell_volume [160.2457]
_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 0.0000 1
Dy Dy1 1 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.3333 0.6667 0.7483 1
Au Au3 2 0.3333 0.6667 0.3110 1
]
|
agm004980060
|
Cl6InLiZn2
|
data_[Li4Zn8In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2248]
_cell_length_b [13.3952]
_cell_length_c [7.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiZn2InCl6]
_chemical_formula_sum '[Li4 Zn8 In4 Cl24]'
_cell_volume [1201.6624]
_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 0.2168 0.7500 1
Zn Zn1 8 0.1927 0.4241 0.1864 1
In In2 4 0.0000 0.1200 0.2500 1
Cl Cl3 8 0.1132 0.2770 0.0601 1
Cl Cl4 8 0.1228 0.0859 0.7013 1
Cl Cl5 8 0.1401 0.4459 0.4643 1
]
|
agm001969867
|
Gd2MnNd
|
data_[Nd4Gd8Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6157]
_cell_length_b [7.6157]
_cell_length_c [7.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdGd2Mn]
_chemical_formula_sum '[Nd4 Gd8 Mn4]'
_cell_volume [441.7056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.5000 1
Gd Gd1 8 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
]
|
agm006132416
|
ErN5Nd4
|
data_[Nd8Er2N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.0392]
_cell_length_b [8.0392]
_cell_length_c [5.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Nd4ErN5]
_chemical_formula_sum '[Nd8 Er2 N10]'
_cell_volume [333.8446]
_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 8 0.1010 0.2985 0.4884 1
Er Er1 2 0.0000 0.0000 0.9805 1
N N2 8 0.0971 0.2916 0.0068 1
N N3 2 0.0000 0.0000 0.5285 1
]
|
oqmd-4563484
|
CuGeLuSe3
|
data_[Lu4Cu4Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8858]
_cell_length_b [13.1013]
_cell_length_c [10.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LuCuGeSe3]
_chemical_formula_sum '[Lu4 Cu4 Ge4 Se12]'
_cell_volume [526.3415]
_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
[
Lu Lu0 4 0.0000 0.5000 0.0000 1
Cu Cu1 4 0.0000 0.0275 0.7500 1
Ge Ge2 4 0.0000 0.2743 0.2500 1
Se Se3 8 0.0000 0.1464 0.5676 1
Se Se4 4 0.0000 0.4090 0.7500 1
]
|
agm003543392
|
Ge3Ni3Sc
|
data_[Sc2Ni6Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9237]
_cell_length_b [7.9237]
_cell_length_c [4.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sc(NiGe)3]
_chemical_formula_sum '[Sc2 Ni6 Ge6]'
_cell_volume [218.7368]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3333 0.6667 0.2500 1
Ni Ni1 6 0.0739 0.2238 0.2500 1
Ge Ge2 6 0.1070 0.3989 0.7500 1
]
|
agm001780797
|
IMgSb2V
|
data_[Mg1V1Sb2I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3387]
_cell_length_b [5.3387]
_cell_length_c [5.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgVSb2I]
_chemical_formula_sum '[Mg1 V1 Sb2 I1]'
_cell_volume [158.7718]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.0000 1
I I3 1 0.0000 0.0000 0.5000 1
]
|
agm002859356
|
BiInN2
|
data_[In4Bi4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.3103]
_cell_length_b [5.3103]
_cell_length_c [10.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InBiN2]
_chemical_formula_sum '[In4 Bi4 N8]'
_cell_volume [298.6064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
N N2 8 0.2194 0.2500 0.6250 1
]
|
agm003674863
|
Ho5LaPm5
|
data_[La1Pm5Ho5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.1383]
_cell_length_b [6.1383]
_cell_length_c [11.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [La(PmHo)5]
_chemical_formula_sum '[La1 Pm5 Ho5]'
_cell_volume [384.7121]
_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 0.0000 0.0000 0.0000 1
Pm Pm1 2 0.0000 0.0000 0.3238 1
Pm Pm2 2 0.3333 0.6667 0.1574 1
Pm Pm3 1 0.6667 0.3333 0.0000 1
Ho Ho4 3 0.5002 0.0004 0.5000 1
Ho Ho5 2 0.6667 0.3333 0.2660 1
]
|
agm005137848
|
B2GaIr5Pu2
|
data_[Pu4Ga2B4Ir10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.4977]
_cell_length_b [9.4977]
_cell_length_c [3.3026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Pu2GaB2Ir5]
_chemical_formula_sum '[Pu4 Ga2 B4 Ir10]'
_cell_volume [297.9130]
_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
[
Pu Pu0 4 0.1773 0.3227 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1212 0.6212 0.0000 1
Ir Ir3 8 0.0688 0.7813 0.5000 1
Ir Ir4 2 0.0000 0.5000 0.5000 1
]
|
agm003775148
|
CaNd6Tb
|
data_[Ca1Tb1Nd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2037]
_cell_length_b [5.2037]
_cell_length_c [10.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaTbNd6]
_chemical_formula_sum '[Ca1 Tb1 Nd6]'
_cell_volume [282.3663]
_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
Tb Tb1 1 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.5000 0.2567 1
Nd Nd3 1 0.5000 0.5000 0.0000 1
Nd Nd4 1 0.5000 0.5000 0.5000 1
]
|
agm004147004
|
KMnPb
|
data_[K2Mn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8959]
_cell_length_b [3.8959]
_cell_length_c [12.7454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KMnPb]
_chemical_formula_sum '[K2 Mn2 Pb2]'
_cell_volume [193.4537]
_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 0.9963 1
Mn Mn1 2 0.0000 0.0000 0.7236 1
Pb Pb2 2 0.0000 0.0000 0.2801 1
]
|
agm2000128389
|
Br4Th
|
data_[Th1Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0365]
_cell_length_b [19.2571]
_cell_length_c [8.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ThBr4]
_chemical_formula_sum '[Th1 Br4]'
_cell_volume [680.8844]
_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 1 0.0000 0.5000 0.3328 1
Br Br1 2 0.5000 0.3895 0.2781 1
Br Br2 1 0.0000 0.5000 0.0220 1
Br Br3 1 0.5000 0.5000 0.5899 1
]
|
agm002579114
|
Ir3RhW
|
data_[Ir3Rh1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6150]
_cell_length_b [4.6150]
_cell_length_c [4.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ir3RhW]
_chemical_formula_sum '[Ir3 Rh1 W1]'
_cell_volume [98.2921]
_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
[
Ir Ir0 3 0.0000 0.0000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
W W2 1 0.5000 0.5000 0.5000 1
]
|
agm003595228
|
CsGa4Ge4
|
data_[Cs2Ga8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.7867]
_cell_length_b [6.7867]
_cell_length_c [9.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cs(GaGe)4]
_chemical_formula_sum '[Cs2 Ga8 Ge8]'
_cell_volume [423.2817]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 8 0.0000 0.2693 0.3569 1
Ge Ge2 8 0.0000 0.3029 0.6491 1
]
|
oqmd-7165564
|
MnPd2Ti
|
data_[Ti4Mn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2168]
_cell_length_b [6.2168]
_cell_length_c [6.2168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiMnPd2]
_chemical_formula_sum '[Ti4 Mn4 Pd8]'
_cell_volume [240.2691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
Pd Pd3 4 0.2500 0.2500 0.7500 1
]
|
agm001588746
|
AsCo2MnSc
|
data_[Sc1Mn1Co2As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2527]
_cell_length_b [4.2527]
_cell_length_c [4.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScMnCo2As]
_chemical_formula_sum '[Sc1 Mn1 Co2 As1]'
_cell_volume [79.8957]
_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
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Co Co2 2 0.0000 0.5000 0.0000 1
As As3 1 0.0000 0.0000 0.5000 1
]
|
agm001427549
|
AsB2LaTe
|
data_[La1B2Te1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9974]
_cell_length_b [4.9974]
_cell_length_c [5.7886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaB2TeAs]
_chemical_formula_sum '[La1 B2 Te1 As1]'
_cell_volume [144.5648]
_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 0.0000 0.0000 0.0000 1
B B1 2 0.0000 0.5000 0.0000 1
Te Te2 1 0.5000 0.5000 0.5000 1
As As3 1 0.0000 0.0000 0.5000 1
]
|
agm005443333
|
CrIn4Tl
|
data_[Tl4Cr4In16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.6687]
_cell_length_b [8.6687]
_cell_length_c [8.6687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlCrIn4]
_chemical_formula_sum '[Tl4 Cr4 In16]'
_cell_volume [651.4119]
_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
[
Tl Tl0 4 0.2500 0.2500 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
In In2 16 0.1254 0.1254 0.6254 1
]
|
agm001458433
|
Co2SrTcZr
|
data_[Sr1Zr1Co2Tc1]
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
Co 1.8800 1.3500 0.7683
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7912]
_cell_length_b [4.7912]
_cell_length_c [4.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrZrCo2Tc]
_chemical_formula_sum '[Sr1 Zr1 Co2 Tc1]'
_cell_volume [109.6415]
_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 0.5000 0.5000 0.5000 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Co Co2 2 0.0000 0.5000 0.0000 1
Tc Tc3 1 0.0000 0.0000 0.0000 1
]
|
agm006084312
|
Ba4Br5Pd
|
data_[Ba8Pd2Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.8508]
_cell_length_b [8.8869]
_cell_length_c [19.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba4PdBr5]
_chemical_formula_sum '[Ba8 Pd2 Br10]'
_cell_volume [824.2466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2361 0.0000 1
Ba Ba1 4 0.0000 0.5000 0.3137 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
Br Br3 8 0.0000 0.2528 0.1720 1
Br Br4 2 0.0000 0.0000 0.5000 1
]
|
agm003366627
|
In5Nd4Si2
|
data_[Nd4In5Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6348]
_cell_length_b [4.3545]
_cell_length_c [8.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4In5Si2]
_chemical_formula_sum '[Nd4 In5 Si2]'
_cell_volume [293.1344]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.2042 0.5000 0.8554 1
Nd Nd1 2 0.2290 0.5000 0.4112 1
In In2 2 0.1369 0.0000 0.1329 1
In In3 2 0.4487 0.0000 0.6608 1
In In4 1 0.5000 0.0000 0.0000 1
Si Si5 2 0.0771 0.0000 0.6217 1
]
|
agm001468629
|
AsGe2LiTa
|
data_[Li1Ta1Ge2As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0961]
_cell_length_b [5.0961]
_cell_length_c [4.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiTaGe2As]
_chemical_formula_sum '[Li1 Ta1 Ge2 As1]'
_cell_volume [126.1122]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
As As3 1 0.0000 0.0000 0.0000 1
]
|
agm005440952
|
BeBr4Ni
|
data_[Be4Ni4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.7689]
_cell_length_b [8.7689]
_cell_length_c [8.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeNiBr4]
_chemical_formula_sum '[Be4 Ni4 Br16]'
_cell_volume [674.2777]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Br Br2 16 0.1249 0.3751 0.8751 1
]
|
agm001011370
|
BBrSr
|
data_[Sr4B4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2884]
_cell_length_b [4.1517]
_cell_length_c [12.2182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrBBr]
_chemical_formula_sum '[Sr4 B4 Br4]'
_cell_volume [312.7144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0722 0.0000 0.1717 1
B B1 4 0.1330 0.5000 0.9998 1
Br Br2 4 0.2246 0.0000 0.6668 1
]
|
agm002039491
|
BaBeRb
|
data_[Rb2Ba2Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3150]
_cell_length_b [4.7445]
_cell_length_c [16.9288]
_cell_angle_alpha [97.2205]
_cell_angle_beta [90.3877]
_cell_angle_gamma [116.7555]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbBaBe]
_chemical_formula_sum '[Rb2 Ba2 Be2]'
_cell_volume [306.2269]
_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 1 0.0154 0.9317 0.3134 1
Rb Rb1 1 0.7989 0.5012 0.5698 1
Ba Ba2 1 0.5276 0.0779 0.8242 1
Ba Ba3 1 0.5998 0.2109 0.0563 1
Be Be4 1 0.2657 0.5487 0.9400 1
Be Be5 1 0.8617 0.7403 0.9400 1
]
|
agm003714209
|
HgNd3Sn
|
data_[Nd24Sn8Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.2247]
_cell_length_b [11.4752]
_cell_length_c [9.1099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd3SnHg]
_chemical_formula_sum '[Nd24 Sn8 Hg8]'
_cell_volume [1277.9597]
_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
[
Nd Nd0 16 0.1607 0.1426 0.9185 1
Nd Nd1 8 0.0000 0.0717 0.3210 1
Sn Sn2 8 0.2500 0.1054 0.2500 1
Hg Hg3 8 0.0000 0.1999 0.6308 1
]
|
agm005495697
|
AuRh
|
data_[Rh4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.8961]
_cell_length_b [4.7027]
_cell_length_c [5.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RhAu]
_chemical_formula_sum '[Rh4 Au4]'
_cell_volume [130.1030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rh Rh0 4 0.0801 0.2500 0.3723 1
Au Au1 4 0.0901 0.2500 0.8740 1
]
|
agm001491491
|
BaGeSn2Zr
|
data_[Ba1Zr1Sn2Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.9843]
_cell_length_b [5.9843]
_cell_length_c [5.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaZrSn2Ge]
_chemical_formula_sum '[Ba1 Zr1 Sn2 Ge1]'
_cell_volume [200.0755]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Sn Sn2 2 0.0000 0.5000 0.0000 1
Ge Ge3 1 0.5000 0.5000 0.5000 1
]
|
agm006001504
|
BaCa4Sr10
|
data_[Ba2Sr20Ca8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.7143]
_cell_length_b [11.7143]
_cell_length_c [12.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba(Sr5Ca2)2]
_chemical_formula_sum '[Ba2 Sr20 Ca8]'
_cell_volume [1648.3004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 16 0.1125 0.2098 0.3328 1
Sr Sr2 4 0.0000 0.5000 0.2500 1
Ca Ca3 8 0.0785 0.3336 0.0000 1
]
|
agm002727458
|
PtRe2Rh
|
data_[Re8Pt4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2468]
_cell_length_b [6.2468]
_cell_length_c [6.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Re2PtRh]
_chemical_formula_sum '[Re8 Pt4 Rh4]'
_cell_volume [243.7703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.2500 0.2500 0.2500 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
]
|
agm005761624
|
GePa2Si3
|
data_[Pa2Si3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9165]
_cell_length_b [4.0224]
_cell_length_c [7.3051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pa2Si3Ge]
_chemical_formula_sum '[Pa2 Si3 Ge1]'
_cell_volume [115.0813]
_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
[
Pa Pa0 1 0.0000 0.0000 0.5087 1
Pa Pa1 1 0.0000 0.5000 0.9943 1
Si Si2 1 0.5000 0.0000 0.1547 1
Si Si3 1 0.5000 0.0000 0.8330 1
Si Si4 1 0.5000 0.5000 0.6727 1
Ge Ge5 1 0.5000 0.5000 0.3367 1
]
|
agm004016676
|
ClReW2
|
data_[Re1W2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9907]
_cell_length_b [3.9953]
_cell_length_c [7.1175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ReW2Cl]
_chemical_formula_sum '[Re1 W2 Cl1]'
_cell_volume [85.0460]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 1 0.5000 0.5000 0.8090 1
W W1 1 0.0000 0.0000 0.9585 1
W W2 1 0.5000 0.5000 0.1337 1
Cl Cl3 1 0.0000 0.0000 0.5988 1
]
|
agm003470515
|
Dy5HPb2
|
data_[Dy10H2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.9533]
_cell_length_b [6.9533]
_cell_length_c [8.9936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Dy5HPb2]
_chemical_formula_sum '[Dy10 H2 Pb4]'
_cell_volume [434.8261]
_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 8 0.2497 0.2497 0.5022 1
Dy Dy1 2 0.0000 0.0000 0.7570 1
H H2 2 0.0000 0.0000 0.0054 1
Pb Pb3 4 0.0000 0.5000 0.2529 1
]
|
agm001534006
|
BaIn2IrMn
|
data_[Ba1Mn1In2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.2813]
_cell_length_b [6.2813]
_cell_length_c [5.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMnIn2Ir]
_chemical_formula_sum '[Ba1 Mn1 In2 Ir1]'
_cell_volume [202.8731]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
In In2 2 0.0000 0.5000 0.0000 1
Ir Ir3 1 0.0000 0.0000 0.5000 1
]
|
agm001372996
|
AuIrLiPm
|
data_[Li4Pm4Ir4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Ir 2.2000 1.3500 0.7650
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8159]
_cell_length_b [6.8159]
_cell_length_c [6.8159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiPmIrAu]
_chemical_formula_sum '[Li4 Pm4 Ir4 Au4]'
_cell_volume [316.6421]
_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 0.2500 0.7500 1
Pm Pm1 4 0.2500 0.2500 0.2500 1
Ir Ir2 4 0.0000 0.0000 0.5000 1
Au Au3 4 0.0000 0.0000 0.0000 1
]
|
agm004919290
|
Dy4PrSe8Tb
|
data_[Tb3Pr3Dy12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.4778]
_cell_length_b [8.4778]
_cell_length_c [20.7951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbPr(DySe2)4]
_chemical_formula_sum '[Tb3 Pr3 Dy12 Se24]'
_cell_volume [1294.3550]
_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 3 0.0000 0.0000 0.9991 1
Pr Pr1 3 0.0000 0.0000 0.3747 1
Dy Dy2 9 0.0025 0.5013 0.5003 1
Dy Dy3 3 0.0000 0.0000 0.6252 1
Se Se4 9 0.0296 0.5148 0.7543 1
Se Se5 9 0.1755 0.3510 0.5806 1
Se Se6 3 0.0000 0.0000 0.2383 1
Se Se7 3 0.0000 0.0000 0.7571 1
]
|
agm003691299
|
Ga6Nd12Tm
|
data_[Nd36Tm3Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.6064]
_cell_length_b [14.6064]
_cell_length_c [9.5975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12TmGa6]
_chemical_formula_sum '[Nd36 Tm3 Ga18]'
_cell_volume [1773.2847]
_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
[
Nd Nd0 18 0.0509 0.2575 0.9328 1
Nd Nd1 18 0.0562 0.1928 0.3058 1
Tm Tm2 3 0.0000 0.0000 0.0000 1
Ga Ga3 18 0.0655 0.2479 0.6043 1
]
|
agm001837535
|
AcBaZn
|
data_[Ba2Ac2Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ac 1.1000 1.9500 1.2600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0476]
_cell_length_b [4.0476]
_cell_length_c [14.3893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaAcZn]
_chemical_formula_sum '[Ba2 Ac2 Zn2]'
_cell_volume [235.7406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0279 1
Ac Ac1 2 0.0000 0.0000 0.2938 1
Zn Zn2 2 0.0000 0.0000 0.6783 1
]
|
agm003055841
|
CaScTl
|
data_[Ca2Sc2Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3440]
_cell_length_b [3.7308]
_cell_length_c [8.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaScTl]
_chemical_formula_sum '[Ca2 Sc2 Tl2]'
_cell_volume [164.7334]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.6271 0.5000 0.8094 1
Ca Ca1 1 0.9743 0.5000 0.4784 1
Sc Sc2 1 0.2664 0.5000 0.1146 1
Sc Sc3 1 0.4496 0.0000 0.4277 1
Tl Tl4 1 0.1178 0.0000 0.7895 1
Tl Tl5 1 0.7866 0.0000 0.1618 1
]
|
agm005734017
|
CeCl4Cs
|
data_[Cs4Ce4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6107]
_cell_length_b [21.7715]
_cell_length_c [8.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCeCl4]
_chemical_formula_sum '[Cs4 Ce4 Cl16]'
_cell_volume [985.2096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3186 0.2500 1
Ce Ce1 4 0.0000 0.0896 0.2500 1
Cl Cl2 8 0.0000 0.1779 0.0149 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
Cl Cl4 4 0.0000 0.4130 0.7500 1
]
|
agm003710458
|
GaPm3Si
|
data_[Pm6Ga2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.5089]
_cell_length_b [7.1694]
_cell_length_c [8.9702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Pm3GaSi]
_chemical_formula_sum '[Pm6 Ga2 Si2]'
_cell_volume [289.9653]
_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 4 0.0000 0.2371 0.3279 1
Pm Pm1 2 0.0000 0.0000 0.9389 1
Ga Ga2 2 0.0000 0.5000 0.8396 1
Si Si3 2 0.0000 0.0000 0.6108 1
]
|
agm001980259
|
PaPu2Y
|
data_[Y3Pu6Pa3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pu 1.2800 1.7500 0.9675
Pa 1.5000 1.8000 1.0400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9206]
_cell_length_b [3.9206]
_cell_length_c [27.0593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YPu2Pa]
_chemical_formula_sum '[Y3 Pu6 Pa3]'
_cell_volume [360.2025]
_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
Pu Pu1 6 0.0000 0.0000 0.1132 1
Pa Pa2 3 -0.0000 -0.0000 0.5000 1
]
|
agm001654002
|
CrHMnNb2
|
data_[Mn1Nb2Cr1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3643]
_cell_length_b [4.3643]
_cell_length_c [3.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnNb2CrH]
_chemical_formula_sum '[Mn1 Nb2 Cr1 H1]'
_cell_volume [61.8641]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.5000 1
Nb Nb1 2 0.0000 0.5000 0.0000 1
Cr Cr2 1 0.5000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
]
|
agm005879847
|
In2Mg2Tm
|
data_[Tm2Mg4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0853]
_cell_length_b [5.0853]
_cell_length_c [12.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tm(MgIn)2]
_chemical_formula_sum '[Tm2 Mg4 In4]'
_cell_volume [269.1970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.2500 1
Mg Mg1 4 0.3333 0.6667 0.6063 1
In In2 2 0.0000 0.0000 0.0000 1
In In3 2 0.3333 0.6667 0.2500 1
]
|
agm002401670
|
AsPdRb3
|
data_[Rb3As1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.2249]
_cell_length_b [6.2249]
_cell_length_c [6.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Rb3AsPd]
_chemical_formula_sum '[Rb3 As1 Pd1]'
_cell_volume [241.2057]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.5000 1
As As1 1 0.5000 0.5000 0.5000 1
Pd Pd2 1 0.0000 0.0000 0.0000 1
]
|
agm004762441
|
K2NbS4Tl
|
data_[K4Nb2Tl2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.0538]
_cell_length_b [8.0538]
_cell_length_c [8.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K2NbTlS4]
_chemical_formula_sum '[K4 Nb2 Tl2 S8]'
_cell_volume [529.7659]
_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 0.0000 1
K K1 2 0.0000 0.5000 0.7500 1
Nb Nb2 2 0.0000 0.0000 0.5000 1
Tl Tl3 2 0.0000 0.5000 0.2500 1
S S4 8 0.1634 0.8316 0.3395 1
]
|
agm001032207
|
ErHPm
|
data_[Pm4Er4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6136]
_cell_length_b [3.6531]
_cell_length_c [5.6360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PmErH]
_chemical_formula_sum '[Pm4 Er4 H4]'
_cell_volume [259.6975]
_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
[
Pm Pm0 4 0.2094 0.2500 0.7387 1
Er Er1 4 0.0404 0.2500 0.2430 1
H H2 4 0.1180 0.7500 0.9993 1
]
|
agm005123189
|
Dy2PuTl
|
data_[Dy6Pu3Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pu 1.2800 1.7500 0.9675
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5472]
_cell_length_b [3.5472]
_cell_length_c [32.2736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Dy2PuTl]
_chemical_formula_sum '[Dy6 Pu3 Tl3]'
_cell_volume [351.6794]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 0.0000 0.0000 0.7471 1
Dy Dy1 3 0.0000 0.0000 0.9194 1
Pu Pu2 3 0.0000 0.0000 0.5004 1
Tl Tl3 3 0.0000 0.0000 0.3331 1
]
|
agm001960547
|
Ac2AsCl
|
data_[Ac6As3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5229]
_cell_length_b [4.5229]
_cell_length_c [21.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac2AsCl]
_chemical_formula_sum '[Ac6 As3 Cl3]'
_cell_volume [375.0349]
_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
[
Ac Ac0 6 0.0000 0.0000 0.2451 1
As As1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
agm003462508
|
MnPu4Rh2
|
data_[Pu16Mn4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4166]
_cell_length_b [8.4166]
_cell_length_c [8.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pu4MnRh2]
_chemical_formula_sum '[Pu16 Mn4 Rh8]'
_cell_volume [596.6995]
_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
[
Pu Pu0 16 0.0704 0.6837 0.9488 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Rh Rh2 8 0.1194 0.7500 0.6250 1
]
|
agm006000654
|
Er4Pr10Sc
|
data_[Pr20Er8Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9191]
_cell_length_b [9.9191]
_cell_length_c [10.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Pr10Er4Sc]
_chemical_formula_sum '[Pr20 Er8 Sc2]'
_cell_volume [1037.0198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.1145 0.2116 0.3400 1
Pr Pr1 4 0.0000 0.5000 0.2500 1
Er Er2 8 0.0566 0.3230 0.0000 1
Sc Sc3 2 0.0000 0.0000 0.0000 1
]
|
agm003558579
|
HoLa3Tm4
|
data_[La6Ho2Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.4519]
_cell_length_b [7.3248]
_cell_length_c [6.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [La3HoTm4]
_chemical_formula_sum '[La6 Ho2 Tm8]'
_cell_volume [531.1689]
_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 0.2478 0.3773 0.4001 1
La La1 2 0.0000 0.8756 0.7328 1
Ho Ho2 2 0.0000 0.1265 0.2274 1
Tm Tm3 4 0.2489 0.8773 0.3952 1
Tm Tm4 2 0.0000 0.3689 0.7324 1
Tm Tm5 2 0.0000 0.6265 0.2319 1
]
|
agm004672477
|
Ba3GaO9Sn2
|
data_[Ba3Ga1Sn2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8653]
_cell_length_b [5.8653]
_cell_length_c [7.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3GaSn2O9]
_chemical_formula_sum '[Ba3 Ga1 Sn2 O9]'
_cell_volume [214.4936]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6621 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
Sn Sn3 2 0.3333 0.6667 0.1713 1
O O4 6 0.1639 0.3278 0.3366 1
O O5 3 0.0000 0.5000 0.0000 1
]
|
mp-1246431
|
AlMgS4V
|
data_[Mg4Al4V4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1374]
_cell_length_b [7.2472]
_cell_length_c [10.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAlVS4]
_chemical_formula_sum '[Mg4 Al4 V4 S16]'
_cell_volume [538.5297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.1242 1
Al Al1 4 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.7500 1
S S3 8 0.0000 0.0194 0.7344 1
S S4 8 0.2264 0.2500 0.5128 1
]
|
oqmd-8152460
|
CrErKSe3
|
data_[K4Er4Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9049]
_cell_length_b [4.1323]
_cell_length_c [14.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KErCrSe3]
_chemical_formula_sum '[K4 Er4 Cr4 Se12]'
_cell_volume [672.7327]
_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 0.2246 0.7500 0.5012 1
Er Er1 4 0.0177 0.2500 0.7562 1
Cr Cr2 4 0.2331 0.2500 0.2785 1
Se Se3 4 0.0430 0.2500 0.3694 1
Se Se4 4 0.0850 0.7500 0.8783 1
Se Se5 4 0.2341 0.7500 0.1821 1
]
|
agm005000093
|
BiHgSrTl2
|
data_[Sr4Tl8Hg4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5921]
_cell_length_b [15.6244]
_cell_length_c [6.6824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrTl2HgBi]
_chemical_formula_sum '[Sr4 Tl8 Hg4 Bi4]'
_cell_volume [688.2620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2588 0.7500 1
Tl Tl1 8 0.2420 0.5000 0.0000 1
Hg Hg2 4 0.0000 0.1373 0.2500 1
Bi Bi3 4 0.0000 0.3310 0.2500 1
]
|
agm001043682
|
ErPrZn
|
data_[Pr4Er4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1194]
_cell_length_b [5.0051]
_cell_length_c [7.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrErZn]
_chemical_formula_sum '[Pr4 Er4 Zn4]'
_cell_volume [359.2479]
_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 0.1354 0.7500 0.0046 1
Er Er1 4 0.1174 0.7500 0.5057 1
Zn Zn2 4 0.1239 0.2500 0.2561 1
]
|
agm002951078
|
BiPt2Zn2
|
data_[Zn4Bi2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7678]
_cell_length_b [3.7678]
_cell_length_c [13.0092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zn2BiPt2]
_chemical_formula_sum '[Zn4 Bi2 Pt4]'
_cell_volume [184.6805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.3906 1
]
|
agm001309535
|
CuGdPaRu
|
data_[Gd4Pa4Cu4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Pa 1.5000 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8952]
_cell_length_b [6.8952]
_cell_length_c [6.8952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GdPaCuRu]
_chemical_formula_sum '[Gd4 Pa4 Cu4 Ru4]'
_cell_volume [327.8189]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Pa Pa1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.2500 0.2500 0.2500 1
Ru Ru3 4 0.2500 0.2500 0.7500 1
]
|
agm004823967
|
HgSe2Sm4Tl
|
data_[Sm4Tl1Hg1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1208]
_cell_length_b [4.0991]
_cell_length_c [8.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4TlHgSe2]
_chemical_formula_sum '[Sm4 Tl1 Hg1 Se2]'
_cell_volume [226.6287]
_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 0.2410 0.0000 0.7254 1
Sm Sm1 2 0.2562 0.5000 0.2737 1
Tl Tl2 1 0.5000 0.5000 0.0000 1
Hg Hg3 1 0.0000 0.0000 0.0000 1
Se Se4 1 0.0000 0.5000 0.5000 1
Se Se5 1 0.5000 0.0000 0.5000 1
]
|
agm003489767
|
Ga2LiPd6
|
data_[Li2Ga4Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1447]
_cell_length_b [5.8136]
_cell_length_c [12.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li(GaPd3)2]
_chemical_formula_sum '[Li2 Ga4 Pd12]'
_cell_volume [295.0283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3350 1
Pd Pd2 8 0.0000 0.2498 0.8336 1
Pd Pd3 4 0.0000 0.2552 0.5000 1
]
|
agm003863977
|
Pt2RuSe
|
data_[Ru4Pt8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3373]
_cell_length_b [6.3373]
_cell_length_c [6.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RuPt2Se]
_chemical_formula_sum '[Ru4 Pt8 Se4]'
_cell_volume [254.5197]
_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
[
Ru Ru0 4 0.0000 0.0000 0.5000 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2500 0.2500 0.2500 1
Se Se3 4 0.2500 0.2500 0.7500 1
]
|
agm001100381
|
MnVW2
|
data_[Mn4V4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0799]
_cell_length_b [6.0799]
_cell_length_c [6.0799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnVW2]
_chemical_formula_sum '[Mn4 V4 W8]'
_cell_volume [224.7492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
W W2 8 0.2500 0.2500 0.2500 1
]
|
agm003413410
|
Al3AuPr2
|
data_[Pr16Al24Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.8159]
_cell_length_b [9.1756]
_cell_length_c [15.9275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Pr2Al3Au]
_chemical_formula_sum '[Pr16 Al24 Au8]'
_cell_volume [1142.2559]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2429 0.0000 0.5000 1
Pr Pr1 8 0.2500 0.2500 0.2500 1
Al Al2 16 0.0000 0.2499 0.0835 1
Al Al3 8 0.0000 0.0000 0.1655 1
Au Au4 8 0.0000 0.0000 0.3312 1
]
|
oqmd-4935180
|
LiMgTb
|
data_[Li4Tb4Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8479]
_cell_length_b [6.8479]
_cell_length_c [6.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiTbMg]
_chemical_formula_sum '[Li4 Tb4 Mg4]'
_cell_volume [321.1275]
_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
Tb Tb1 4 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.2500 0.2500 0.7500 1
]
|
agm2000064330
|
ClI3Ir
|
data_[Ir2I6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.3854]
_cell_length_b [8.6617]
_cell_length_c [19.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [IrI3Cl]
_chemical_formula_sum '[Ir2 I6 Cl2]'
_cell_volume [1438.9266]
_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
[
Ir Ir0 2 0.0000 0.7622 0.5000 1
I I1 4 0.1118 0.7654 0.6214 1
I I2 2 0.0000 0.4662 0.5000 1
Cl Cl3 2 0.0000 0.0256 0.5000 1
]
|
agm002811923
|
CaMnY2
|
data_[Ca8Y16Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7480]
_cell_length_b [10.7480]
_cell_length_c [10.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaY2Mn]
_chemical_formula_sum '[Ca8 Y16 Mn8]'
_cell_volume [1241.6137]
_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
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Y Y1 16 0.1250 0.1250 0.6250 1
Mn Mn2 8 0.0000 0.0000 0.5000 1
]
|
agm005074129
|
Cl6CsDyMn
|
data_[Cs1Dy1Mn1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.8335]
_cell_length_b [6.8335]
_cell_length_c [7.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CsDyMnCl6]
_chemical_formula_sum '[Cs1 Dy1 Mn1 Cl6]'
_cell_volume [314.9605]
_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 0.3333 0.6667 0.0000 1
Dy Dy1 1 0.6667 0.3333 0.5000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Cl Cl3 6 0.3228 0.0416 0.3079 1
]
|
oqmd-1939086
|
O4PmW2
|
data_[Pm8W16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.0858]
_cell_length_b [9.0858]
_cell_length_c [9.0858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pm(WO2)2]
_chemical_formula_sum '[Pm8 W16 O32]'
_cell_volume [750.0594]
_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
[
Pm Pm0 8 0.0000 0.0000 0.5000 1
W W1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1100 0.3900 0.6100 1
]
|
agm003449245
|
Bi2InNd4
|
data_[Nd8In2Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2351]
_cell_length_b [6.8285]
_cell_length_c [10.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd4InBi2]
_chemical_formula_sum '[Nd8 In2 Bi4]'
_cell_volume [451.5790]
_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 4 0.4636 0.0157 0.7426 1
Nd Nd1 2 0.0385 0.7500 0.8569 1
Nd Nd2 2 0.1521 0.7500 0.4585 1
In In3 2 0.0542 0.7500 0.1734 1
Bi Bi4 2 0.2897 0.2500 0.4494 1
Bi Bi5 2 0.3952 0.2500 0.0010 1
]
|
agm003879646
|
InSi2Y
|
data_[Y4In4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0324]
_cell_length_b [7.0324]
_cell_length_c [7.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YInSi2]
_chemical_formula_sum '[Y4 In4 Si8]'
_cell_volume [347.7858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.0000 0.0000 0.0000 1
Si Si3 4 0.2500 0.2500 0.7500 1
]
|
agm005092048
|
BaCl6CoK
|
data_[K1Ba1Co1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.0943]
_cell_length_b [7.0943]
_cell_length_c [6.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KBaCoCl6]
_chemical_formula_sum '[K1 Ba1 Co1 Cl6]'
_cell_volume [269.5464]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Ba Ba1 1 0.6667 0.3333 0.0000 1
Co Co2 1 0.3333 0.6667 0.5000 1
Cl Cl3 6 0.0682 0.4094 0.7173 1
]
|
agm001470592
|
AlBeInN2
|
data_[Be1Al1In1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2119]
_cell_length_b [4.2119]
_cell_length_c [4.9732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeAlInN2]
_chemical_formula_sum '[Be1 Al1 In1 N2]'
_cell_volume [88.2251]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.5000 1
Al Al1 1 0.5000 0.5000 0.5000 1
In In2 1 0.0000 0.0000 0.0000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
agm004048320
|
BeNiOs2
|
data_[Be2Ni2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.7351]
_cell_length_b [4.4850]
_cell_length_c [8.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [BeNiOs2]
_chemical_formula_sum '[Be2 Ni2 Os4]'
_cell_volume [100.8219]
_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
[
Be Be0 2 0.0000 0.0000 0.4874 1
Ni Ni1 2 0.0000 0.5000 0.2772 1
Os Os2 2 0.0000 0.0000 0.0105 1
Os Os3 2 0.0000 0.5000 0.7248 1
]
|
agm002743766
|
IrPbTe2
|
data_[Te8Ir4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2870]
_cell_length_b [7.2870]
_cell_length_c [7.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Te2IrPb]
_chemical_formula_sum '[Te8 Ir4 Pb4]'
_cell_volume [386.9499]
_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
[
Te Te0 8 0.2500 0.2500 0.2500 1
Ir Ir1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
]
|
agm003554633
|
Au3HgLa4
|
data_[La4Hg1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0173]
_cell_length_b [4.9214]
_cell_length_c [11.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La4HgAu3]
_chemical_formula_sum '[La4 Hg1 Au3]'
_cell_volume [229.8047]
_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 0.0000 0.0000 0.1387 1
La La1 1 0.0000 0.5000 0.8580 1
La La2 1 0.5000 0.0000 0.6342 1
La La3 1 0.5000 0.5000 0.3713 1
Hg Hg4 1 0.5000 0.5000 0.0855 1
Au Au5 1 0.0000 0.0000 0.4138 1
Au Au6 1 0.0000 0.5000 0.5875 1
Au Au7 1 0.5000 0.0000 0.9109 1
]
|
agm006040606
|
HoPd4Th2
|
data_[Ho2Th4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9293]
_cell_length_b [5.7226]
_cell_length_c [7.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho(ThPd2)2]
_chemical_formula_sum '[Ho2 Th4 Pd8]'
_cell_volume [349.0710]
_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 0.0000 0.0000 1
Th Th1 4 0.2046 0.5000 0.3135 1
Pd Pd2 4 0.1646 0.5000 0.6500 1
Pd Pd3 4 0.2500 0.2500 0.0000 1
]
|
agm004821123
|
Na2NpSe4Te
|
data_[Na2Np1Te1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5855]
_cell_length_b [4.0696]
_cell_length_c [7.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2NpTeSe4]
_chemical_formula_sum '[Na2 Np1 Te1 Se4]'
_cell_volume [231.1170]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
Na Na1 1 0.5000 0.5000 0.0000 1
Np Np2 1 0.5000 0.5000 0.5000 1
Te Te3 1 0.0000 0.0000 0.0000 1
Se Se4 2 0.1261 0.5000 0.2621 1
Se Se5 2 0.4088 0.0000 0.7022 1
]
|
oqmd-9022313
|
K2S2V
|
data_[K8V4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [11.1276]
_cell_length_b [8.3157]
_cell_length_c [5.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [K2VS2]
_chemical_formula_sum '[K8 V4 S8]'
_cell_volume [549.1761]
_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 0.1064 0.7500 0.0000 1
K K1 4 0.4001 0.5512 0.2500 1
V V2 4 0.1899 0.1390 0.2500 1
S S3 4 0.1318 0.0982 0.7500 1
S S4 4 0.3255 0.5690 0.7500 1
]
|
agm004672037
|
GePd9Sb2Sr3
|
data_[Sr3Ge1Sb2Pd9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.8542]
_cell_length_b [6.8542]
_cell_length_c [8.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3GeSb2Pd9]
_chemical_formula_sum '[Sr3 Ge1 Sb2 Pd9]'
_cell_volume [362.3305]
_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 2 0.3333 0.6667 0.6856 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Ge Ge2 1 0.0000 0.0000 0.5000 1
Sb Sb3 2 0.3333 0.6667 0.1951 1
Pd Pd4 6 0.1341 0.8659 0.2933 1
Pd Pd5 3 0.0000 0.5000 0.0000 1
]
|
agm004088514
|
Co2Ni
|
data_[Co2Ni1]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0354]
_cell_length_b [4.0354]
_cell_length_c [2.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Co2Ni]
_chemical_formula_sum '[Co2 Ni1]'
_cell_volume [40.1038]
_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
[
Co Co0 2 0.0000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
]
|
oqmd-4965763
|
HoPdSr
|
data_[Sr4Ho4Pd4]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1341]
_cell_length_b [7.1341]
_cell_length_c [7.1341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrHoPd]
_chemical_formula_sum '[Sr4 Ho4 Pd4]'
_cell_volume [363.0891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
]
|
agm002844433
|
Hf2LaRe
|
data_[La4Hf8Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.2832]
_cell_length_b [4.2832]
_cell_length_c [20.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LaHf2Re]
_chemical_formula_sum '[La4 Hf8 Re4]'
_cell_volume [378.8595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Hf Hf1 8 0.2290 0.2500 0.1250 1
Re Re2 4 0.0000 0.0000 0.0000 1
]
|
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