data_Ca2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   5.64
_cell_angle_alpha   107.57
_cell_angle_beta   107.57
_cell_angle_gamma   33.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlSn
_chemical_formula_sum   'Ca2 Tl1 Sn1'
_cell_volume   120.86
_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  0.05  0.0  0.34  1.0
  Ca  Ca1  1  0.64  0.0  0.65  1.0
  Tl  Tl3  1  0.11  0.0  0.08  1.0
  Sn  Sn2  1  0.93  0.0  0.95  1.0

data_Ca2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.64
_cell_length_c   6.4
_cell_angle_alpha   107.57
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlSn
_chemical_formula_sum   'Ca2 Tl1 Sn1'
_cell_volume   120.86
_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  0.34  0.05  1.0
  Ca  Ca1  1  0.0  0.65  0.64  1.0
  Tl  Tl2  1  0.0  0.08  0.11  1.0
  Sn  Sn3  1  0.0  0.95  0.93  1.0

Ca Ca Tl Sn
Ca2TlSn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2TlSn cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Ca(1)-Tl(1) bond length is 1.62 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Sn(1) atom. The Ca(2)-Sn(1) bond length is 2.09 Å. Tl(1) is bonded in an L-shaped geometry to one Ca(1) and one Sn(1) atom. The Tl(1)-Sn(1) bond length is 1.17 Å. Sn(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Tl(1) atom.