data_TiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti2 Os4'
_cell_volume   97.53
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.59  1.0
  Ti  Ti5  1  0.0  0.0  0.78  1.0
  Os  Os0  1  0.0  0.43  0.32  1.0
  Os  Os1  1  0.0  0.43  0.87  1.0
  Os  Os2  1  0.1  0.21  0.51  1.0
  Os  Os3  1  0.1  0.21  0.06  1.0

data_TiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti2 Os4'
_cell_volume   97.53
_cell_formula_units_Z   2
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  0.59  1.0
  Ti  Ti1  1  0.0  0.0  0.78  1.0
  Os  Os2  1  0.0  0.43  0.32  1.0
  Os  Os3  1  0.0  0.43  0.87  1.0
  Os  Os4  1  0.1  0.21  0.06  1.0
  Os  Os5  1  0.1  0.21  0.51  1.0

Ti Ti Os Os Os Os