data_NiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   6.61
_cell_angle_alpha   109.57
_cell_angle_beta   109.57
_cell_angle_gamma   32.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb
_chemical_formula_sum   'Ni3 Pb3'
_cell_volume   117.75
_cell_formula_units_Z   3
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  0.38  0.0  0.09  1.0
  Ni  Ni1  1  0.78  0.0  0.06  1.0
  Ni  Ni2  1  0.86  0.0  0.69  1.0
  Pb  Pb3  1  0.33  0.0  0.05  1.0
  Pb  Pb4  1  0.28  0.0  0.48  1.0
  Pb  Pb5  1  0.99  0.0  0.19  1.0

data_NiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.95
_cell_length_c   6.61
_cell_angle_alpha   109.57
_cell_angle_beta   90.0
_cell_angle_gamma   106.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb
_chemical_formula_sum   'Ni3 Pb3'
_cell_volume   117.75
_cell_formula_units_Z   3
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  0.14  0.31  1.0
  Ni  Ni1  1  0.0  0.22  0.94  1.0
  Ni  Ni2  1  0.0  0.62  0.91  1.0
  Pb  Pb3  1  0.0  0.01  0.81  1.0
  Pb  Pb4  1  0.0  0.67  0.95  1.0
  Pb  Pb5  1  0.0  0.72  0.52  1.0

Ni Ni Ni Pb Pb Pb