data_PRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuPb2
_chemical_formula_sum   'P1 Ru1 Pb2'
_cell_volume   83.97
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.26  0.0  0.0  1.0
  Pb  Pb1  1  0.63  0.93  0.67  1.0
  Pb  Pb2  1  0.63  0.07  0.67  1.0

data_PRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   99.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuPb2
_chemical_formula_sum   'P1 Ru1 Pb2'
_cell_volume   83.97
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  -0.0  0.26  0.0  1.0
  Pb  Pb2  1  0.67  0.63  0.07  1.0
  Pb  Pb3  1  0.67  0.63  0.93  1.0

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