data_AsIrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23
_cell_length_b   8.2
_cell_length_c   3.02
_cell_angle_alpha   79.87
_cell_angle_beta   78.94
_cell_angle_gamma   21.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIrBr
_chemical_formula_sum   'As1 Ir1 Br1'
_cell_volume   72.3
_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
  As  As0  1  0.09  0.18  0.9  1.0
  Ir  Ir2  1  0.09  0.18  0.57  1.0
  Br  Br1  1  0.09  0.18  0.25  1.0

data_AsIrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   15.86
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   133.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AsIrBr
_chemical_formula_sum   'As2 Ir2 Br2'
_cell_volume   144.6
_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
  As  As0  2  0.4  0.5  0.99  1.0
  Ir  Ir1  2  0.07  0.5  0.65  1.0
  Br  Br2  2  0.25  0.0  0.34  1.0

As Ir Br
As Ir Br 0 1 o o o 0 2 o o + 1 2 o o o 