data_PIrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   154.25
_cell_angle_beta   152.53
_cell_angle_gamma   38.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrPb
_chemical_formula_sum   'P1 Ir1 Pb1'
_cell_volume   61.0
_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
  P  P1  1  0.0  0.0  0.87  1.0
  Ir  Ir0  1  0.0  0.0  0.28  1.0
  Pb  Pb2  1  0.0  0.0  0.31  1.0

data_PIrPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.2
_cell_length_c   6.73
_cell_angle_alpha   103.73
_cell_angle_beta   102.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrPb
_chemical_formula_sum   'P1 Ir1 Pb1'
_cell_volume   61.0
_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
  P  P0  1  0.13  0.13  0.13  1.0
  Ir  Ir1  1  0.72  0.72  0.72  1.0
  Pb  Pb2  1  0.69  0.69  0.69  1.0

P Ir Pb
P Ir Pb 0 0 + o + 0 0 o + + 0 2 o o + 0 1 o o + 1 2 o o o 