data_TiTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.81
_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   99.3
_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  0.07  0.0  0.9  1.0
  Te  Te2  1  0.0  0.07  0.9  1.0
  Se  Se0  1  0.07  0.07  0.0  1.0

data_TiTe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.81
_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   198.59
_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  4  0.03  0.03  0.9  1.0
  Se  Se2  2  0.07  0.0  -0.0  1.0

Ti Te Te Se
Ti Te Te Se 0 3 o o o 1 2 o o o 
TiTe2Se is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiTe2Se clusters. Ti(1) is bonded in a 3-coordinate geometry to two equivalent Te(1) and one Se(1) atom. Both Ti(1)-Te(1) bond lengths are 0.63 Å. The Ti(1)-Se(1) bond length is 0.40 Å. Te(1) is bonded in a 3-coordinate geometry to one Ti(1), one Te(1), and one Se(1) atom. The Te(1)-Te(1) bond length is 0.40 Å. The Te(1)-Se(1) bond length is 0.63 Å. Se(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Te(1) atoms.