data_TiOsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   141.08
_cell_angle_beta   127.44
_cell_angle_gamma   67.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsSe
_chemical_formula_sum   'Ti1 Os1 Se1'
_cell_volume   47.53
_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  0.6  1.0
  Os  Os0  1  0.0  0.0  0.59  1.0
  Se  Se1  1  0.0  0.0  0.09  1.0

data_TiOsSe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.06
_cell_length_b   4.07
_cell_length_c   4.59
_cell_angle_alpha   116.28
_cell_angle_beta   109.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiOsSe
_chemical_formula_sum   'Ti1 Os1 Se1'
_cell_volume   47.53
_cell_formula_units_Z   1
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  1  0.0  0.5  0.5  1.0
  Os  Os1  1  0.0  0.5  0.5  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

Ti Os Se