data_POsPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   148.14
_cell_angle_beta   129.92
_cell_angle_gamma   60.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsPd2
_chemical_formula_sum   'P1 Os1 Pd2'
_cell_volume   58.68
_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  P1  1  0.0  0.0  0.75  1.0
  Os  Os0  1  0.0  0.23  0.43  1.0
  Pd  Pd2  1  0.0  0.23  0.15  1.0
  Pd  Pd3  1  0.0  0.0  0.32  1.0

data_POsPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.46
_cell_length_c   5.27
_cell_angle_alpha   115.04
_cell_angle_beta   105.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POsPd2
_chemical_formula_sum   'P1 Os1 Pd2'
_cell_volume   58.68
_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  0.25  0.25  0.25  1.0
  Os  Os1  1  0.57  0.8  0.8  1.0
  Pd  Pd2  1  0.68  0.68  0.68  1.0
  Pd  Pd3  1  0.85  0.08  0.08  1.0

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