data_TiBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.37
_cell_angle_alpha   104.08
_cell_angle_beta   104.08
_cell_angle_gamma   41.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiSe2
_chemical_formula_sum   'Ti1 Bi1 Se2'
_cell_volume   97.18
_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  0.39  0.0  0.09  1.0
  Bi  Bi0  1  0.08  0.0  0.61  1.0
  Se  Se1  1  0.44  0.0  0.94  1.0
  Se  Se2  1  0.7  0.0  0.73  1.0

data_TiBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.9
_cell_length_c   6.37
_cell_angle_alpha   104.08
_cell_angle_beta   90.0
_cell_angle_gamma   110.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiSe2
_chemical_formula_sum   'Ti1 Bi1 Se2'
_cell_volume   97.18
_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  0.61  0.91  1.0
  Bi  Bi1  1  0.0  0.92  0.39  1.0
  Se  Se2  1  0.0  0.3  0.27  1.0
  Se  Se3  1  0.0  0.56  0.06  1.0

Ti Bi Se Se
Ti Bi Se Se 0 2 o o - 1 3 - o o 1 2 o o o 2 3 o o o 
TiBiSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiBiSe2 cluster. Ti(1) is bonded in a single-bond geometry to one Se(1) atom. The Ti(1)-Se(1) bond length is 1.00 Å. Bi(1) is bonded in a distorted water-like geometry to one Se(1) and one Se(2) atom. The Bi(1)-Se(1) bond length is 2.40 Å. The Bi(1)-Se(2) bond length is 2.17 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Bi(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Bi(1) atom.