data_[Ba2In2Au4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [7.1637]
_cell_length_b [7.4330]
_cell_length_c [8.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaIn(AuSe2)2]
_chemical_formula_sum '[Ba2 In2 Au4 Se8]'
_cell_volume [454.2975]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1.0
  In  In1  2  0.0000  0.5000  0.5000  1.0
  Au  Au2  4  0.0000  0.0000  0.1732  1.0
  Se  Se3  8  0.2146  0.7011  0.3208  1.0
]