data_PRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   126.25
_cell_angle_beta   126.25
_cell_angle_gamma   79.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuPb2
_chemical_formula_sum   'P1 Ru1 Pb2'
_cell_volume   84.75
_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  0.0  0.32  0.97  1.0
  Pb  Pb1  1  0.32  0.0  0.97  1.0
  Pb  Pb2  1  0.0  0.0  0.94  1.0

data_PRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.13
_cell_angle_alpha   116.88
_cell_angle_beta   116.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuPb2
_chemical_formula_sum   'P1 Ru1 Pb2'
_cell_volume   84.75
_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  0.65  0.97  0.65  1.0
  Pb  Pb2  1  0.94  0.94  0.94  1.0
  Pb  Pb3  1  0.97  0.65  0.65  1.0

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