data_[In1Au2Br3]
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 [P1]
_cell_length_a [5.9642]
_cell_length_b [6.4358]
_cell_length_c [18.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [115.3593]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InAu2Br3]
_chemical_formula_sum '[In1 Au2 Br3]'
_cell_volume [652.8507]
_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  0.9453  0.4036  0.4965  1
  Au  Au1  1  0.0732  0.8530  0.4655  1
  Au  Au2  1  0.6393  0.6023  0.5242  1
  Br  Br3  1  0.1345  0.2369  0.3958  1
  Br  Br4  1  0.2441  0.3779  0.5988  1
  Br  Br5  1  0.5529  0.9911  0.5192  1
]