data_CaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca1 Tl2 Si1'
_cell_volume   109.01
_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  0.8  0.8  0.52  1.0
  Tl  Tl2  1  0.8  0.8  0.06  1.0
  Tl  Tl3  1  0.0  0.0  0.14  1.0
  Si  Si1  1  0.0  0.0  0.22  1.0

data_CaTl2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca2 Tl4 Si2'
_cell_volume   218.02
_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  0.3  0.5  0.52  1.0
  Tl  Tl1  2  0.0  0.0  0.14  1.0
  Tl  Tl2  2  0.3  0.5  0.06  1.0
  Si  Si3  2  0.0  0.0  0.22  1.0

Ca Tl Tl Si
CaTl2Si crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaTl2Si clusters. Ca(1) is bonded in a single-bond geometry to one Si(1) atom. The Ca(1)-Si(1) bond length is 2.68 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.20 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Tl(1) and one Si(1) atom. The Tl(2)-Si(1) bond length is 0.70 Å. Si(1) is bonded in a single-bond geometry to one Ca(1) and one Tl(2) atom.