data_ZrIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.45
_cell_angle_alpha   104.2
_cell_angle_beta   104.2
_cell_angle_gamma   41.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Pb
_chemical_formula_sum   'Zr1 Ir2 Pb1'
_cell_volume   76.22
_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
  Zr  Zr3  1  0.54  0.0  0.48  1.0
  Ir  Ir0  1  0.4  0.0  0.99  1.0
  Ir  Ir1  1  0.03  0.0  0.34  1.0
  Pb  Pb2  1  0.32  0.0  0.93  1.0

data_ZrIr2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.45
_cell_length_c   5.18
_cell_angle_alpha   104.2
_cell_angle_beta   110.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Pb
_chemical_formula_sum   'Zr1 Ir2 Pb1'
_cell_volume   76.22
_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
  Zr  Zr0  1  0.0  0.48  0.54  1.0
  Ir  Ir1  1  0.0  0.34  0.03  1.0
  Ir  Ir2  1  0.0  0.99  0.4  1.0
  Pb  Pb3  1  0.0  0.93  0.32  1.0

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