data_Ni3(PPb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   34.75
_cell_angle_beta   34.75
_cell_angle_gamma   34.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3(PPb)2
_chemical_formula_sum   'Ni3 P2 Pb2'
_cell_volume   137.25
_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  0.84  0.67  0.66  1.0
  Ni  Ni1  1  0.16  0.67  0.66  1.0
  Ni  Ni2  1  0.0  0.66  0.66  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.0  0.0  0.97  1.0
  Pb  Pb5  1  0.0  0.0  0.85  1.0
  Pb  Pb6  1  0.0  0.0  0.09  1.0

data_Ni3(PPb)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   7.79
_cell_angle_alpha   72.62
_cell_angle_beta   72.62
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3(PPb)2
_chemical_formula_sum   'Ni3 P2 Pb2'
_cell_volume   137.25
_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  0.33  0.34  0.49  1.0
  Ni  Ni1  1  0.33  0.34  0.17  1.0
  Ni  Ni2  1  0.34  0.34  0.31  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.0  0.03  0.97  1.0
  Pb  Pb5  1  0.0  0.15  0.85  1.0
  Pb  Pb6  1  0.0  0.91  0.09  1.0

Ni Ni Ni P P Pb Pb
Ni Ni Ni P P Pb Pb 0 2 + o o 1 2 o o o 3 4 o o - 3 6 o o o 4 5 o o o 