data_In2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2GaBr
_chemical_formula_sum   'In2 Ga1 Br1'
_cell_volume   109.87
_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  In2  1  0.88  0.88  0.56  1.0
  In  In3  1  0.0  0.0  0.91  1.0
  Ga  Ga1  1  0.0  0.0  0.93  1.0
  Br  Br0  1  0.88  0.88  1.0  1.0

data_In2GaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2GaBr
_chemical_formula_sum   'In4 Ga2 Br2'
_cell_volume   219.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.91  1.0
  In  In1  2  0.38  0.5  0.56  1.0
  Ga  Ga2  2  0.0  0.0  0.93  1.0
  Br  Br3  2  0.38  0.5  1.0  1.0

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