data_GaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaIr2Br
_chemical_formula_sum   'Ga1 Ir2 Br1'
_cell_volume   66.41
_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  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.45  0.0  0.03  1.0
  Ir  Ir3  1  0.45  0.0  0.95  1.0
  Br  Br0  1  0.0  0.0  0.49  1.0

data_GaIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.93
_cell_length_b   5.04
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaIr2Br
_chemical_formula_sum   'Ga2 Ir4 Br2'
_cell_volume   132.83
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.05  0.5  0.05  1.0
  Ir  Ir2  2  0.05  0.5  0.97  1.0
  Br  Br3  2  0.0  0.0  0.51  1.0

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