data_[Bi16Au8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.5590]
_cell_length_b [7.5590]
_cell_length_c [15.2479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Bi4Au2Br]
_chemical_formula_sum '[Bi16 Au8 Br4]'
_cell_volume [871.2452]
_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
[
  Bi  Bi0  16  0.0000  0.2395  0.8187  1.0
  Au  Au1  8  0.0000  0.2500  0.6250  1.0
  Br  Br2  4  0.0000  0.0000  0.0000  1.0
]