data_POs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   POs3
_chemical_formula_sum   'P2 Os6'
_cell_volume   112.43
_cell_formula_units_Z   2
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  P6  1  0.83  0.64  0.03  1.0
  P  P7  1  0.0  0.27  0.01  1.0
  Os  Os0  1  0.36  0.06  0.03  1.0
  Os  Os1  1  0.64  0.06  0.03  1.0
  Os  Os2  1  0.0  0.7  0.03  1.0
  Os  Os3  1  0.47  0.85  0.01  1.0
  Os  Os4  1  0.19  0.85  0.01  1.0
  Os  Os5  1  0.83  0.21  0.01  1.0

data_POs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   POs3
_chemical_formula_sum   'P2 Os6'
_cell_volume   112.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.42  0.18  1.0
  Os  Os1  2  0.01  0.22  0.6  1.0
  Os  Os2  2  0.01  0.58  0.25  1.0
  Os  Os3  2  0.01  0.94  0.6  1.0

P P Os Os Os Os Os Os
P P Os Os Os Os Os Os 0 4 + o o 1 7 - o o 2 6 o - o 3 5 o - o 3 7 o o o 4 6 o o o 