data_[Bi2Au2I2]
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 [4.1704]
_cell_length_b [4.1744]
_cell_length_c [12.3283]
_cell_angle_alpha [88.2623]
_cell_angle_beta [86.2609]
_cell_angle_gamma [66.2266]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiAuI]
_chemical_formula_sum '[Bi2 Au2 I2]'
_cell_volume [195.9934]
_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
[
  Bi  Bi0  2  0.0089  0.9664  0.8267  1.0
  Au  Au1  2  0.3345  0.3218  0.9475  1.0
  I  I2  2  0.3148  0.3581  0.3524  1.0
]