data_[In8Ga2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.4888]
_cell_length_b [10.4888]
_cell_length_c [6.6572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [In4GaBr5]
_chemical_formula_sum '[In8 Ga2 Br10]'
_cell_volume [732.3877]
_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
[
  In  In0  8  0.0994  0.3002  0.5019  1.0
  Ga  Ga1  2  0.0000  0.0000  0.0118  1.0
  Br  Br2  8  0.1013  0.2859  0.0029  1.0
  Br  Br3  2  0.0000  0.0000  0.4794  1.0
]