data_IrRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.61
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuPb2
_chemical_formula_sum   'Ir1 Ru1 Pb2'
_cell_volume   76.53
_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  0.96  0.0  0.26  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.55  0.8  0.91  1.0
  Pb  Pb2  1  0.61  0.8  0.61  1.0

data_IrRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.61
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuPb2
_chemical_formula_sum   'Ir1 Ru1 Pb2'
_cell_volume   76.53
_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
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.96  0.0  0.26  1.0
  Pb  Pb2  1  0.55  0.8  0.91  1.0
  Pb  Pb3  1  0.61  0.8  0.61  1.0

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