data_Ti2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsSe
_chemical_formula_sum   'Ti2 Os1 Se1'
_cell_volume   62.47
_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  0.4  0.78  0.57  1.0
  Ti  Ti3  1  0.4  0.22  0.57  1.0
  Os  Os0  1  0.8  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Ti2OsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   103.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsSe
_chemical_formula_sum   'Ti2 Os1 Se1'
_cell_volume   62.47
_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  0.57  0.4  0.22  1.0
  Ti  Ti1  1  0.57  0.4  0.78  1.0
  Os  Os2  1  0.0  0.8  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ti Ti Os Se
Ti2OsSe crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Os(1), and two equivalent Se(1) atoms. There is one shorter (2.00 Å) and one longer (2.53 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.31 Å) and one longer (2.57 Å) Ti(1)-Os(1) bond length. There is one shorter (2.65 Å) and one longer (2.88 Å) Ti(1)-Se(1) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Os(1), and two equivalent Se(1) atoms. There is one shorter (2.65 Å) and one longer (2.88 Å) Ti(2)-Os(1) bond length. There is one shorter (2.31 Å) and one longer (2.57 Å) Ti(2)-Se(1) bond length. Os(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1), two equivalent Ti(2), and one Se(1) atom. The Os(1)-Se(1) bond length is 0.89 Å. Se(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one Os(1) atom.