data_POs2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   4.31
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POs2Pb
_chemical_formula_sum   'P1 Os2 Pb1'
_cell_volume   81.67
_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  P2  1  0.77  0.0  0.91  1.0
  Os  Os0  1  0.28  0.0  0.73  1.0
  Os  Os1  1  0.77  0.16  0.02  1.0
  Pb  Pb3  1  0.4  0.16  0.26  1.0

data_POs2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.31
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POs2Pb
_chemical_formula_sum   'P1 Os2 Pb1'
_cell_volume   81.67
_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  0.77  0.0  0.91  1.0
  Os  Os1  1  0.28  0.0  0.73  1.0
  Os  Os2  1  0.77  0.16  0.02  1.0
  Pb  Pb3  1  0.4  0.16  0.26  1.0

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