data_[In1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0446]
_cell_length_b [7.2763]
_cell_length_c [7.9333]
_cell_angle_alpha [65.0893]
_cell_angle_beta [71.7185]
_cell_angle_gamma [85.4906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InAuBr6]
_chemical_formula_sum '[In1 Au1 Br6]'
_cell_volume [299.9090]
_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
[
  In  In0  1  0.0000  0.0000  0.0000  1.0
  Au  Au1  1  0.5000  0.5000  0.0000  1.0
  Br  Br2  2  0.0383  0.8099  0.3375  1.0
  Br  Br3  2  0.2832  0.3759  0.8412  1.0
  Br  Br4  2  0.4090  0.8490  0.8017  1.0
]