data_TiOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.82
_cell_angle_alpha   106.87
_cell_angle_beta   106.87
_cell_angle_gamma   114.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsSe2
_chemical_formula_sum   'Ti1 Os1 Se2'
_cell_volume   70.8
_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  0.0  0.0  0.0  1.0
  Os  Os0  1  0.66  0.0  0.0  1.0
  Se  Se1  1  0.3  0.93  0.61  1.0
  Se  Se2  1  0.3  0.07  0.61  1.0

data_TiOsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.58
_cell_length_c   4.92
_cell_angle_alpha   112.62
_cell_angle_beta   106.87
_cell_angle_gamma   102.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsSe2
_chemical_formula_sum   'Ti1 Os1 Se2'
_cell_volume   70.8
_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  0.0  0.0  0.66  1.0
  Se  Se2  1  0.54  0.93  0.23  1.0
  Se  Se3  1  0.68  0.07  0.37  1.0

Ti Os Se Se