data_CaYTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   138.35
_cell_angle_beta   138.35
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTl2
_chemical_formula_sum   'Ca1 Y1 Tl2'
_cell_volume   116.53
_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  0.0  1.0
  Y  Y3  1  0.0  0.29  0.78  1.0
  Tl  Tl1  1  0.29  0.0  0.78  1.0
  Tl  Tl2  1  0.0  0.0  0.56  1.0

data_CaYTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.44
_cell_angle_alpha   110.83
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTl2
_chemical_formula_sum   'Ca1 Y1 Tl2'
_cell_volume   116.53
_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  0.0  1.0
  Y  Y1  1  0.51  0.29  0.51  1.0
  Tl  Tl2  1  0.22  0.0  0.51  1.0
  Tl  Tl3  1  0.44  0.0  0.44  1.0

Ca Y Tl Tl
Ca Y Tl Tl 0 1 o o - 0 3 o o - 0 2 o o - 1 3 o o o 2 3 o o o 
CaYTl2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. There is one shorter (3.05 Å) and one longer (3.65 Å) Ca(1)-Y(1) bond length. There is one shorter (3.05 Å) and one longer (3.65 Å) Ca(1)-Tl(1) bond length. There is one shorter (2.81 Å) and one longer (3.63 Å) Ca(1)-Tl(2) bond length. Y(1) is bonded in a single-bond geometry to two equivalent Ca(1) and one Tl(2) atom. The Y(1)-Tl(2) bond length is 1.23 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.23 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Y(1), and one Tl(1) atom.