data_TiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   4.17
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti4 Os8'
_cell_volume   177.53
_cell_formula_units_Z   4
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  Ti8  1  0.91  0.04  0.1  1.0
  Ti  Ti9  1  0.78  0.13  0.14  1.0
  Ti  Ti10  1  0.6  0.04  0.77  1.0
  Ti  Ti11  1  0.47  0.13  0.82  1.0
  Os  Os0  1  0.24  0.04  0.85  1.0
  Os  Os1  1  0.9  0.04  0.45  1.0
  Os  Os2  1  0.79  0.13  0.49  1.0
  Os  Os3  1  0.45  0.13  0.81  1.0
  Os  Os4  1  0.93  0.04  0.11  1.0
  Os  Os5  1  0.59  0.04  0.43  1.0
  Os  Os6  1  0.48  0.13  0.47  1.0
  Os  Os7  1  0.14  0.13  0.07  1.0

data_TiOs2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.17
_cell_length_b   5.38
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti4 Os8'
_cell_volume   177.53
_cell_formula_units_Z   4
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
  Ti  Ti0  2  0.46  0.22  0.14  1.0
  Ti  Ti1  2  0.46  0.91  0.82  1.0
  Os  Os2  2  0.46  0.21  0.49  1.0
  Os  Os3  2  0.46  0.24  0.15  1.0
  Os  Os4  2  0.46  0.55  0.89  1.0
  Os  Os5  2  0.46  0.9  0.47  1.0

Ti Ti Ti Ti Os Os Os Os Os Os Os Os