data_Ca2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tl
_chemical_formula_sum   'Ca4 Tl2'
_cell_volume   195.19
_cell_formula_units_Z   2
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  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.6  1.0
  Ca  Ca2  1  0.8  0.62  0.39  1.0
  Ca  Ca3  1  0.0  0.23  0.8  1.0
  Tl  Tl4  1  0.8  0.62  0.8  1.0
  Tl  Tl5  1  0.0  0.23  0.39  1.0

data_Ca2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Tl
_chemical_formula_sum   'Ca4 Tl2'
_cell_volume   195.19
_cell_formula_units_Z   2
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  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.6  1.0
  Ca  Ca2  1  0.0  0.23  0.8  1.0
  Ca  Ca3  1  0.8  0.62  0.39  1.0
  Tl  Tl4  1  0.0  0.23  0.39  1.0
  Tl  Tl5  1  0.8  0.62  0.8  1.0

Ca Ca Ca Ca Tl Tl
Ca Ca Ca Ca Tl Tl 0 3 o o - 0 4 - - - 1 5 o o o 1 3 o o o 1 2 - - o 1 4 - - o 2 5 + o o 2 4 o o o 
Ca2Tl crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), one Tl(1), and one Tl(2) atom. The Ca(1)-Ca(3) bond length is 3.40 Å. The Ca(1)-Ca(4) bond length is 1.95 Å. The Ca(1)-Tl(1) bond length is 2.36 Å. The Ca(1)-Tl(2) bond length is 3.12 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Tl(1), and one Tl(2) atom. The Ca(2)-Ca(3) bond length is 2.36 Å. The Ca(2)-Ca(4) bond length is 1.95 Å. The Ca(2)-Tl(1) bond length is 2.36 Å. The Ca(2)-Tl(2) bond length is 1.95 Å. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Tl(1), and three equivalent Tl(2) atoms. The Ca(3)-Tl(1) bond length is 2.90 Å. There are a spread of Ca(3)-Tl(2) bond distances ranging from 2.88-3.87 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Tl(1) atom. The Ca(4)-Tl(1) bond length is 2.88 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), and three equivalent Ca(3) atoms.