data_Ti2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   139.96
_cell_angle_beta   139.96
_cell_angle_gamma   57.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsSe
_chemical_formula_sum   'Ti2 Os1 Se1'
_cell_volume   62.57
_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  0.83  0.34  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.83  0.0  0.34  1.0
  Se  Se1  1  0.0  0.0  0.68  1.0

data_Ti2OsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.34
_cell_angle_alpha   110.02
_cell_angle_beta   110.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsSe
_chemical_formula_sum   'Ti2 Os1 Se1'
_cell_volume   62.57
_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
  Ti  Ti1  1  0.49  0.83  0.49  1.0
  Os  Os2  1  0.66  0.0  0.49  1.0
  Se  Se3  1  0.32  0.0  0.32  1.0

Ti Ti Os Se
Ti Ti Os Se 0 2 - + o 0 3 o + o 1 3 o o - 2 3 + o o 