data_TiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.7
_cell_length_c   2.73
_cell_angle_alpha   82.97
_cell_angle_beta   73.96
_cell_angle_gamma   23.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti1 Os2'
_cell_volume   44.62
_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  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.5  0.28  0.63  1.0
  Os  Os1  1  0.5  0.28  0.43  1.0

data_TiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   6.7
_cell_angle_alpha   97.03
_cell_angle_beta   97.03
_cell_angle_gamma   113.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti1 Os2'
_cell_volume   44.62
_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  0.0  0.0  0.0  1.0
  Os  Os1  1  0.43  0.5  0.22  1.0
  Os  Os2  1  0.63  0.5  0.22  1.0

Ti Os Os
Ti Os Os 0 1 o - - 0 1 - o o 0 2 - o o 1 2 o o o 