data_POs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   137.7
_cell_angle_beta   137.7
_cell_angle_gamma   61.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POs2Se
_chemical_formula_sum   'P1 Os2 Se1'
_cell_volume   58.71
_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  0.0  0.0  0.0  1.0
  Os  Os0  1  0.0  0.0  0.37  1.0
  Os  Os1  1  0.0  0.83  0.18  1.0
  Se  Se3  1  0.83  0.0  0.18  1.0

data_POs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   5.08
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POs2Se
_chemical_formula_sum   'P1 Os2 Se1'
_cell_volume   58.71
_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
  Os  Os1  1  0.35  0.18  0.35  1.0
  Os  Os2  1  0.37  0.37  0.37  1.0
  Se  Se3  1  0.18  0.35  0.35  1.0

P Os Os Se
P Os Os Se 0 3 - o o 0 2 o - o 0 1 o o o 1 3 - o o 1 2 o - o 