data_TiPOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   31.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPOs2
_chemical_formula_sum   'Ti1 P1 Os2'
_cell_volume   56.85
_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
  Ti  Ti3  1  0.92  0.0  0.36  1.0
  P  P2  1  0.0  0.0  0.51  1.0
  Os  Os0  1  0.0  0.0  0.61  1.0
  Os  Os1  1  0.92  0.0  0.1  1.0

data_TiPOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.85
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPOs2
_chemical_formula_sum   'Ti1 P1 Os2'
_cell_volume   56.85
_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
  Ti  Ti0  1  0.64  0.92  0.64  1.0
  P  P1  1  0.49  0.0  0.49  1.0
  Os  Os2  1  0.39  0.0  0.39  1.0
  Os  Os3  1  0.9  0.92  0.9  1.0

Ti P Os Os
Ti P Os Os 0 1 + o o 0 3 o o o 1 2 o o o 