data_IrPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.59
_cell_length_c   3.38
_cell_angle_alpha   78.36
_cell_angle_beta   72.4
_cell_angle_gamma   29.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPbBr
_chemical_formula_sum   'Ir1 Pb1 Br1'
_cell_volume   69.67
_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  Ir1  1  0.12  0.63  0.14  1.0
  Pb  Pb2  1  0.12  0.63  0.66  1.0
  Br  Br0  1  0.12  0.63  0.18  1.0

data_IrPbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.24
_cell_length_b   12.49
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   128.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrPbBr
_chemical_formula_sum   'Ir2 Pb2 Br2'
_cell_volume   139.33
_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  0.12  0.0  0.26  1.0
  Pb  Pb1  2  0.12  0.0  0.78  1.0
  Br  Br2  2  0.12  0.0  0.3  1.0

Ir Pb Br