data_TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.36
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs
_chemical_formula_sum   'Ti2 Os2'
_cell_volume   60.02
_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  Ti2  1  0.69  0.09  0.12  1.0
  Ti  Ti3  1  0.97  0.27  0.83  1.0
  Os  Os0  1  0.82  0.27  0.26  1.0
  Os  Os1  1  0.84  0.09  0.69  1.0

data_TiOs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.78
_cell_length_b   4.36
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiOs
_chemical_formula_sum   'Ti2 Os2'
_cell_volume   60.02
_cell_formula_units_Z   2
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  0.36  0.91  0.64  1.0
  Os  Os1  2  0.49  0.09  0.78  1.0

Ti Ti Os Os
Ti Ti Os Os 0 2 o o o 1 3 o o o 