data_SiPOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   103.75
_cell_angle_beta   103.75
_cell_angle_gamma   39.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPOs2
_chemical_formula_sum   'Si1 P1 Os2'
_cell_volume   53.7
_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
  Si  Si3  1  0.24  0.0  0.46  1.0
  P  P2  1  0.63  0.0  0.01  1.0
  Os  Os0  1  0.31  0.0  0.91  1.0
  Os  Os1  1  0.98  0.0  0.4  1.0

data_SiPOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   103.75
_cell_angle_beta   90.0
_cell_angle_gamma   109.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPOs2
_chemical_formula_sum   'Si1 P1 Os2'
_cell_volume   53.7
_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
  Si  Si0  1  0.0  0.76  0.54  1.0
  P  P1  1  0.0  0.37  0.99  1.0
  Os  Os2  1  0.0  0.02  0.6  1.0
  Os  Os3  1  0.0  0.69  0.09  1.0

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