data_[In3Ga3Br6]
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 [R3m]
_cell_length_a [4.4755]
_cell_length_b [4.4755]
_cell_length_c [23.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InGaBr2]
_chemical_formula_sum '[In3 Ga3 Br6]'
_cell_volume [411.9717]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4990  1.0
  Ga  Ga1  3  0.0000  0.0000  0.6664  1.0
  Br  Br2  3  0.0000  0.0000  0.0781  1.0
  Br  Br3  3  0.0000  0.0000  0.2565  1.0
]