data_TiTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Se
_chemical_formula_sum   'Ti1 Te2 Se1'
_cell_volume   90.2
_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
  Te  Te1  1  0.79  0.79  0.5  1.0
  Te  Te2  1  0.79  0.79  0.53  1.0
  Se  Se0  1  0.0  0.0  0.52  1.0

data_TiTe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTe2Se
_chemical_formula_sum   'Ti2 Te4 Se2'
_cell_volume   180.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Te  Te1  2  0.29  0.5  0.5  1.0
  Te  Te2  2  0.29  0.5  0.53  1.0
  Se  Se3  2  0.0  0.0  0.52  1.0

Ti Te Te Se
TiTe2Se crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1), one Te(1), one Te(2), and two equivalent Se(1) atoms. All Ti(1)-Ti(1) bond lengths are 3.58 Å. The Ti(1)-Te(1) bond length is 3.69 Å. The Ti(1)-Te(2) bond length is 3.48 Å. There is one shorter (3.40 Å) and one longer (3.63 Å) Ti(1)-Se(1) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Ti(1), one Te(2), and one Se(1) atom. The Te(1)-Te(2) bond length is 0.19 Å. The Te(1)-Se(1) bond length is 1.06 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Ti(1), one Te(1), and one Se(1) atom. The Te(2)-Se(1) bond length is 1.06 Å. Se(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Te(1), and one Te(2) atom.