data_IrBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.39
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr2Cl
_chemical_formula_sum   'Ir1 Br2 Cl1'
_cell_volume   100.35
_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  0.49  0.69  0.42  1.0
  Br  Br0  1  0.0  0.0  0.98  1.0
  Br  Br1  1  0.49  0.69  0.49  1.0
  Cl  Cl2  1  0.0  0.0  0.01  1.0

data_IrBr2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   2.98
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   IrBr2Cl
_chemical_formula_sum   'Ir1 Br2 Cl1'
_cell_volume   100.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ir0  1  0.69  0.5  0.42  1.0
  Br  Br1  1  0.0  0.0  0.98  1.0
  Br  Br2  1  0.69  0.5  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.01  1.0

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