data_Ti2TlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlSi
_chemical_formula_sum   'Ti2 Tl1 Si1'
_cell_volume   69.62
_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  Ti1  1  0.47  0.47  0.7  1.0
  Ti  Ti2  1  0.47  0.47  0.32  1.0
  Tl  Tl3  1  0.0  0.0  0.01  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_Ti2TlSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TlSi
_chemical_formula_sum   'Ti4 Tl2 Si2'
_cell_volume   139.23
_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  0.47  0.0  0.32  1.0
  Ti  Ti1  2  0.47  0.0  0.7  1.0
  Tl  Tl2  2  0.0  0.0  0.01  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Ti Ti Tl Si
Ti2TlSi crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to one Ti(2), four equivalent Ti(1), and four equivalent Si(1) atoms. The Ti(1)-Ti(2) bond length is 3.08 Å. All Ti(1)-Ti(1) bond lengths are 2.95 Å. There are a spread of Ti(1)-Si(1) bond distances ranging from 3.10-3.25 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), and four equivalent Tl(1) atoms. All Ti(2)-Ti(2) bond lengths are 2.95 Å. There are a spread of Ti(2)-Tl(1) bond distances ranging from 3.16-3.30 Å. Tl(1) is bonded in a single-bond geometry to four equivalent Ti(2) and one Si(1) atom. The Tl(1)-Si(1) bond length is 0.07 Å. Si(1) is bonded in a single-bond geometry to four equivalent Ti(1) and one Tl(1) atom.