data_Ir3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Pb
_chemical_formula_sum   'Ir6 Pb2'
_cell_volume   135.16
_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  0.97  0.18  0.43  1.0
  Ir  Ir1  1  0.97  0.82  0.14  1.0
  Ir  Ir2  1  0.62  0.72  0.43  1.0
  Ir  Ir3  1  0.32  0.28  0.14  1.0
  Ir  Ir4  1  0.62  0.28  0.14  1.0
  Ir  Ir5  1  0.32  0.72  0.43  1.0
  Pb  Pb6  1  0.97  0.43  0.43  1.0
  Pb  Pb7  1  0.97  0.57  0.14  1.0

data_Ir3Pb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.57
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   118.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ir3Pb
_chemical_formula_sum   'Ir6 Pb2'
_cell_volume   135.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.85  0.72  1.0
  Ir  Ir1  2  0.14  0.15  0.72  1.0
  Ir  Ir2  2  0.14  0.5  0.18  1.0
  Pb  Pb3  2  0.14  0.5  0.43  1.0

Ir Ir Ir Ir Ir Ir Pb Pb
Ir Ir Ir Ir Ir Ir Pb Pb 0 6 o o o 1 7 o o o 2 5 o o o 3 4 o o o 4 7 o o o 5 6 - o o 6 7 o o o 