data_Sn2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   126.7
_cell_angle_beta   126.7
_cell_angle_gamma   78.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2POs
_chemical_formula_sum   'Sn2 P1 Os1'
_cell_volume   74.65
_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
  Sn  Sn2  1  0.21  0.0  0.91  1.0
  Sn  Sn3  1  0.0  0.21  0.91  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.0  0.0  0.81  1.0

data_Sn2POs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   129.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2POs
_chemical_formula_sum   'Sn4 P2 Os2'
_cell_volume   149.3
_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
  Sn  Sn0  4  0.2  0.11  0.31  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.19  0.0  0.19  1.0

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