data_Ni2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   141.58
_cell_angle_beta   128.42
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuPb
_chemical_formula_sum   'Ni2 Ru1 Pb1'
_cell_volume   59.3
_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  Ni0  1  0.0  0.17  0.12  1.0
  Ni  Ni1  1  0.64  0.0  0.05  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.17  1.0

data_Ni2RuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.33
_cell_length_c   4.98
_cell_angle_alpha   115.79
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuPb
_chemical_formula_sum   'Ni2 Ru1 Pb1'
_cell_volume   59.3
_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  Ni0  1  0.59  0.95  0.59  1.0
  Ni  Ni1  1  0.88  0.05  0.05  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.83  0.83  0.83  1.0

Ni Ni Ru Pb
Ni Ni Ru Pb 0 2 o o o 1 3 + o o 2 3 o o o 