data_IrBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   27.74
_cell_angle_beta   27.74
_cell_angle_gamma   27.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBrCl2
_chemical_formula_sum   'Ir1 Br1 Cl2'
_cell_volume   84.06
_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
  Ir  Ir3  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.04  1.0
  Cl  Cl2  1  0.0  0.0  0.88  1.0

data_IrBrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   3.65
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrBrCl2
_chemical_formula_sum   'Ir2 Br2 Cl4'
_cell_volume   168.13
_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
  Ir  Ir0  2  -0.0  0.0  0.04  1.0
  Br  Br1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  -0.0  0.0  0.96  1.0
  Cl  Cl3  2  -0.0  0.0  0.12  1.0

Ir Br Cl Cl
Ir Br Cl Cl 0 1 o o + 0 3 o o o 1 2 o o o 