data_TlGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   3.55
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeSe2
_chemical_formula_sum   'Tl1 Ge1 Se2'
_cell_volume   111.97
_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
  Tl  Tl3  1  0.38  0.0  0.76  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.41  0.77  0.67  1.0
  Se  Se2  1  0.35  0.77  0.85  1.0

data_TlGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.2
_cell_length_c   7.66
_cell_angle_alpha   100.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeSe2
_chemical_formula_sum   'Tl1 Ge1 Se2'
_cell_volume   111.97
_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
  Tl  Tl0  1  0.0  0.62  0.24  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.23  0.59  0.33  1.0
  Se  Se3  1  0.23  0.65  0.15  1.0

Tl Ge Se Se
Tl Ge Se Se 0 3 o - o 0 2 o - o 0 1 o o + 1 3 o - - 
GeSe2Tl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one GeSe2Tl cluster. Tl(1) is bonded in a distorted L-shaped geometry to one Se(1) and one Se(2) atom. The Tl(1)-Se(1) bond length is 1.08 Å. The Tl(1)-Se(2) bond length is 1.08 Å. Ge(1) is bonded in a distorted single-bond geometry to one Se(2) atom. The Ge(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 single-bond geometry to one Tl(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Tl(1) and one Ge(1) atom.