data_TiCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   66.2
_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
  Cu  Cu0  1  0.0  0.0  0.23  1.0
  Se  Se1  1  0.2  0.0  0.95  1.0
  Se  Se2  1  0.2  0.0  0.52  1.0

data_TiCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   66.2
_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  Ti0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.23  1.0
  Se  Se2  1  0.2  0.0  0.52  1.0
  Se  Se3  1  0.2  0.0  0.95  1.0

Ti Cu Se Se
Ti Cu Se Se 0 2 o o - 0 1 o o o 1 3 o o o 
TiCuSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiCuSe2 cluster. Ti(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Se(1) atom. The Ti(1)-Cu(1) bond length is 1.51 Å. The Ti(1)-Se(1) bond length is 0.71 Å. Cu(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Se(2) atom. The Cu(1)-Se(2) bond length is 1.93 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Cu(1) atom.