data_InGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   146.98
_cell_angle_beta   133.06
_cell_angle_gamma   58.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGaBr2
_chemical_formula_sum   'In1 Ga1 Br2'
_cell_volume   122.21
_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  0.0  0.69  0.98  1.0
  Ga  Ga2  1  0.0  0.0  0.7  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.92  0.0  0.33  1.0

data_InGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.39
_cell_length_c   6.76
_cell_angle_alpha   113.47
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGaBr2
_chemical_formula_sum   'In1 Ga1 Br2'
_cell_volume   122.21
_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  0.31  0.28  0.28  1.0
  Ga  Ga1  1  0.0  0.7  0.7  1.0
  Br  Br2  1  0.0  0.33  0.41  1.0
  Br  Br3  1  0.0  0.6  0.6  1.0

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