data_[Bi1Au1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3489]
_cell_length_b [7.8749]
_cell_length_c [8.7559]
_cell_angle_alpha [70.9260]
_cell_angle_beta [72.8418]
_cell_angle_gamma [84.4652]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiAuI6]
_chemical_formula_sum '[Bi1 Au1 I6]'
_cell_volume [395.3194]
_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
[
  Bi  Bi0  1  0.5000  0.5000  0.0000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0729  0.6716  0.1947  1.0
  I  I3  2  0.2320  0.1330  0.1577  1.0
  I  I4  2  0.4762  0.6910  0.6422  1.0
]