data_[Ba2Bi2Au2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8454]
_cell_length_b [4.3287]
_cell_length_c [9.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaBiAuSe3]
_chemical_formula_sum '[Ba2 Bi2 Au2 Se6]'
_cell_volume [356.8214]
_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  0.1855  0.2500  0.2508  1.0
  Bi  Bi1  2  0.3295  0.7500  0.8454  1.0
  Au  Au2  2  0.0878  0.2500  0.5835  1.0
  Se  Se3  2  0.1063  0.2500  0.8755  1.0
  Se  Se4  2  0.2504  0.7500  0.5229  1.0
  Se  Se5  2  0.4381  0.7500  0.1570  1.0
]