data_[In6Ga2Br12]
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 [P2_1/c]
_cell_length_a [7.5120]
_cell_length_b [8.2586]
_cell_length_c [13.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In3GaBr6]
_chemical_formula_sum '[In6 Ga2 Br12]'
_cell_volume [686.6783]
_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  4  0.2084  0.5875  0.2403  1.0
  In  In1  2  0.5000  0.0000  0.5000  1.0
  Ga  Ga2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1570  0.6756  0.9588  1.0
  Br  Br4  4  0.2719  0.2182  0.9450  1.0
  Br  Br5  4  0.3704  0.5322  0.7624  1.0
]