data_IrPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   4.87
_cell_angle_alpha   109.44
_cell_angle_beta   109.44
_cell_angle_gamma   27.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb3
_chemical_formula_sum   'Ir1 Pb3'
_cell_volume   107.02
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.07  0.0  0.29  1.0
  Pb  Pb2  1  0.0  0.0  0.73  1.0
  Pb  Pb3  1  0.13  0.0  0.84  1.0

data_IrPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.87
_cell_length_c   7.11
_cell_angle_alpha   109.44
_cell_angle_beta   103.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPb3
_chemical_formula_sum   'Ir1 Pb3'
_cell_volume   107.02
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.29  0.07  1.0
  Pb  Pb2  1  0.0  0.73  0.0  1.0
  Pb  Pb3  1  0.0  0.84  0.13  1.0

Ir Pb Pb Pb
Ir Pb Pb Pb 0 3 o o - 0 2 o o - 0 1 o o o 2 3 o o o 