data_[In1Au1Br3]
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 [Pmm2]
_cell_length_a [5.2196]
_cell_length_b [18.8543]
_cell_length_c [6.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [InAuBr3]
_chemical_formula_sum '[In1 Au1 Br3]'
_cell_volume [623.0431]
_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  0.5000  0.6541  1
  Au  Au1  1  0.0000  0.5000  0.2427  1
  Br  Br2  2  0.0000  0.3978  0.9276  1
  Br  Br3  1  0.5000  0.5000  0.4249  1
]