data_NiIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Pb
_chemical_formula_sum   'Ni1 Ir2 Pb1'
_cell_volume   64.03
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.43  0.14  0.5  1.0
  Ir  Ir1  1  0.43  0.86  0.5  1.0
  Pb  Pb3  1  0.86  0.0  0.0  1.0

data_NiIr2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.7
_cell_length_b   3.0
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiIr2Pb
_chemical_formula_sum   'Ni1 Ir2 Pb1'
_cell_volume   64.03
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.5  0.14  1.0
  Ir  Ir2  1  0.43  0.5  0.86  1.0
  Pb  Pb3  1  0.86  0.0  0.0  1.0

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