data_NiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   5.27
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb
_chemical_formula_sum   'Ni2 Pb2'
_cell_volume   77.55
_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
  Ni  Ni0  1  0.0  0.0  0.8  1.0
  Ni  Ni1  1  0.71  0.64  0.5  1.0
  Pb  Pb2  1  0.71  0.0  0.7  1.0
  Pb  Pb3  1  0.0  0.64  0.6  1.0

data_NiPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.42
_cell_length_b   4.31
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiPb
_chemical_formula_sum   'Ni2 Pb2'
_cell_volume   77.55
_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
  Ni  Ni0  2  0.15  0.15  0.18  1.0
  Pb  Pb1  2  0.15  0.95  0.82  1.0

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