data_CaTl2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Te
_chemical_formula_sum   'Ca1 Tl2 Te1'
_cell_volume   131.58
_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
  Ca  Ca0  1  0.0  0.0  0.09  1.0
  Tl  Tl2  1  0.0  0.0  0.15  1.0
  Tl  Tl3  1  0.1  0.1  0.86  1.0
  Te  Te1  1  0.1  0.1  0.07  1.0

data_CaTl2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Te
_chemical_formula_sum   'Ca2 Tl4 Te2'
_cell_volume   263.17
_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
  Ca  Ca0  2  0.0  0.0  0.09  1.0
  Tl  Tl1  2  0.0  0.0  0.15  1.0
  Tl  Tl2  2  0.1  0.0  0.86  1.0
  Te  Te3  2  0.1  0.0  0.07  1.0

Ca Tl Tl Te
Ca Tl Tl Te 0 1 o o o 0 2 o o - 0 3 o o o 2 3 o o + 
CaTl2Te is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaTl2Te clusters. Ca(1) is bonded in a water-like geometry to one Tl(1) and one Te(1) atom. The Ca(1)-Tl(1) bond length is 0.43 Å. The Ca(1)-Te(1) bond length is 0.63 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Te(1) atom. The Tl(2)-Te(1) bond length is 1.55 Å. Te(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(2) atom.