data_CuPPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPPb
_chemical_formula_sum   'Cu1 P1 Pb1'
_cell_volume   58.07
_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
  Cu  Cu0  1  1.0  0.37  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.05  0.18  1.0  1.0

data_CuPPb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.1
_cell_length_b   3.99
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuPPb
_chemical_formula_sum   'Cu1 P1 Pb1'
_cell_volume   58.07
_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
  Cu  Cu0  1  1.0  0.0  0.37  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.05  0.0  0.18  1.0

Cu P Pb
Cu P Pb 0 2 + o - 1 2 o o - 