data_P2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2OsSe
_chemical_formula_sum   'P2 Os1 Se1'
_cell_volume   68.6
_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  0.0  1.0
  P  P2  1  0.55  0.55  0.98  1.0
  Os  Os0  1  0.55  0.55  0.63  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_P2OsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   P2OsSe
_chemical_formula_sum   'P4 Os2 Se2'
_cell_volume   137.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  P  P1  2  0.05  0.5  0.98  1.0
  Os  Os2  2  0.05  0.5  0.63  1.0
  Se  Se3  2  0.0  0.0  0.06  1.0

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