data_ZrTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Tl
_chemical_formula_sum   'Zr1 Ti2 Tl1'
_cell_volume   79.26
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ti  Ti0  1  0.0  0.45  0.65  1.0
  Ti  Ti1  1  0.45  0.0  0.65  1.0
  Tl  Tl2  1  0.45  0.45  0.0  1.0

data_ZrTi2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi2Tl
_chemical_formula_sum   'Zr2 Ti4 Tl2'
_cell_volume   158.52
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.23  0.23  0.65  1.0
  Tl  Tl2  2  0.45  0.0  0.0  1.0

Zr Ti Ti Tl
Zr Ti Ti Tl 0 2 - o - 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o o - 0 1 o o o 0 0 o o + 0 3 o o o 1 3 - o + 1 3 o o o 1 3 o o + 1 2 o o o 1 1 o o + 2 3 o - + 2 3 o o o 2 3 o o + 2 2 o o + 3 3 o o + 
ZrTi2Tl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrTi2Tl clusters. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1) atoms. Both Zr(1)-Ti(1) bond lengths are 2.51 Å. Ti(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Tl(1) atom. The Ti(1)-Tl(1) bond length is 2.51 Å. Tl(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1) atoms.