data_InGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   132.26
_cell_angle_beta   132.26
_cell_angle_gamma   69.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGa2Br
_chemical_formula_sum   'In1 Ga2 Br1'
_cell_volume   100.56
_cell_formula_units_Z   1
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  In3  1  0.31  0.0  0.35  1.0
  Ga  Ga1  1  0.0  0.31  0.35  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.69  1.0

data_InGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.72
_cell_angle_alpha   113.87
_cell_angle_beta   113.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGa2Br
_chemical_formula_sum   'In1 Ga2 Br1'
_cell_volume   100.56
_cell_formula_units_Z   1
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  0.65  0.0  0.97  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.97  0.31  0.97  1.0
  Br  Br3  1  0.31  0.0  0.31  1.0

In Ga Ga Br
In Ga Ga Br 0 2 o o o 1 2 o o o 2 3 o o - 