data_Ir2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2PbBr
_chemical_formula_sum   'Ir2 Pb1 Br1'
_cell_volume   74.73
_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  0.58  0.58  0.92  1.0
  Ir  Ir2  1  0.58  0.58  0.59  1.0
  Pb  Pb3  1  0.0  0.0  0.75  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ir2PbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2PbBr
_chemical_formula_sum   'Ir4 Pb2 Br2'
_cell_volume   149.45
_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  0.08  0.5  0.59  1.0
  Ir  Ir1  2  0.08  0.5  0.92  1.0
  Pb  Pb2  2  0.0  0.0  0.75  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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