data_IrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   105.7
_cell_angle_beta   105.7
_cell_angle_gamma   117.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb2
_chemical_formula_sum   'Ir2 Pb4'
_cell_volume   138.33
_cell_formula_units_Z   2
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  0.0  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.47  1.0
  Pb  Pb2  1  0.12  0.31  0.0  1.0
  Pb  Pb3  1  0.31  0.12  0.95  1.0
  Pb  Pb4  1  0.54  0.12  0.0  1.0
  Pb  Pb5  1  0.88  0.31  0.95  1.0

data_IrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   105.7
_cell_angle_beta   105.7
_cell_angle_gamma   117.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb2
_chemical_formula_sum   'Ir2 Pb4'
_cell_volume   138.33
_cell_formula_units_Z   2
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  0.0  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.47  1.0
  Pb  Pb2  1  0.12  0.31  0.0  1.0
  Pb  Pb3  1  0.31  0.12  0.95  1.0
  Pb  Pb4  1  0.54  0.12  0.0  1.0
  Pb  Pb5  1  0.88  0.31  0.95  1.0

Ir Ir Pb Pb Pb Pb
Ir Ir Pb Pb Pb Pb 0 1 o o o 2 5 - o - 3 4 o o + 