data_GaAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.56
_cell_length_c   3.59
_cell_angle_alpha   80.8
_cell_angle_beta   68.61
_cell_angle_gamma   30.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAsBr
_chemical_formula_sum   'Ga1 As1 Br1'
_cell_volume   73.27
_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
  Ga  Ga2  1  0.94  0.02  0.32  1.0
  As  As0  1  0.94  0.02  0.16  1.0
  Br  Br1  1  0.94  0.02  0.58  1.0

data_GaAsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   12.53
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   122.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaAsBr
_chemical_formula_sum   'Ga2 As2 Br2'
_cell_volume   146.55
_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
  Ga  Ga0  2  0.23  0.5  0.75  1.0
  As  As1  2  0.38  0.5  0.9  1.0
  Br  Br2  2  0.46  0.0  0.48  1.0

Ga As Br