data_Ir2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.26
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   39.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2BrCl
_chemical_formula_sum   'Ir2 Br1 Cl1'
_cell_volume   66.49
_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  Ir2  1  0.32  0.0  0.9  1.0
  Ir  Ir3  1  0.14  0.0  0.27  1.0
  Br  Br0  1  0.73  0.0  0.59  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ir2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.47
_cell_length_c   5.26
_cell_angle_alpha   99.76
_cell_angle_beta   90.0
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2BrCl
_chemical_formula_sum   'Ir2 Br1 Cl1'
_cell_volume   66.49
_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  Ir0  1  0.0  0.68  0.1  1.0
  Ir  Ir1  1  0.0  0.86  0.73  1.0
  Br  Br2  1  0.0  0.27  0.41  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ir Ir Br Cl