data_[In2Ga4Br6]
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/m]
_cell_length_a [8.8521]
_cell_length_b [4.1822]
_cell_length_c [11.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InGa2Br3]
_chemical_formula_sum '[In2 Ga4 Br6]'
_cell_volume [423.3352]
_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  2  0.1957  0.2500  0.6705  1.0
  Ga  Ga1  2  0.3725  0.7500  0.9981  1.0
  Ga  Ga2  2  0.3841  0.2500  0.4481  1.0
  Br  Br3  2  0.1677  0.2500  0.9323  1.0
  Br  Br4  2  0.1924  0.7500  0.3664  1.0
  Br  Br5  2  0.4559  0.7500  0.7497  1.0
]