data_[In4Ga2Br4]
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 [Pm]
_cell_length_a [6.6228]
_cell_length_b [4.6350]
_cell_length_c [10.5238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [In2GaBr2]
_chemical_formula_sum '[In4 Ga2 Br4]'
_cell_volume [317.4969]
_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  1  0.0820  0.5000  0.0581  1.0
  In  In1  1  0.2688  0.0000  0.5795  1.0
  In  In2  1  0.4239  0.0000  0.1393  1.0
  In  In3  1  0.8505  0.5000  0.5068  1.0
  Ga  Ga4  1  0.5795  0.5000  0.0061  1.0
  Ga  Ga5  1  0.7922  0.0000  0.9760  1.0
  Br  Br6  1  0.2628  0.5000  0.8122  1.0
  Br  Br7  1  0.3999  0.5000  0.3958  1.0
  Br  Br8  1  0.7153  0.0000  0.7067  1.0
  Br  Br9  1  0.8445  0.0000  0.2831  1.0
]