data_CaTlBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlBi2
_chemical_formula_sum   'Ca1 Tl1 Bi2'
_cell_volume   122.93
_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  Ca2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.49  0.49  0.0  1.0
  Bi  Bi0  1  0.49  0.0  0.48  1.0
  Bi  Bi1  1  0.0  0.49  0.48  1.0

data_CaTlBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlBi2
_chemical_formula_sum   'Ca2 Tl2 Bi4'
_cell_volume   245.87
_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  0.0  1.0
  Tl  Tl1  2  0.49  0.0  -0.0  1.0
  Bi  Bi2  4  0.24  0.24  0.48  1.0

Ca Tl Bi Bi
Ca Tl Bi Bi 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 
CaTlBi2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded to four equivalent Tl(1) and eight equivalent Bi(1) atoms to form CaTl4Bi8 cuboctahedra that share corners with twelve equivalent Ca(1)Tl4Bi8 cuboctahedra, edges with eight equivalent Tl(1)Ca4Bi8 cuboctahedra, faces with four equivalent Tl(1)Ca4Bi8 cuboctahedra, and faces with six equivalent Ca(1)Tl4Bi8 cuboctahedra. There are a spread of Ca(1)-Tl(1) bond distances ranging from 3.45-3.59 Å. There are a spread of Ca(1)-Bi(1) bond distances ranging from 3.40-3.62 Å. Tl(1) is bonded to four equivalent Ca(1) and eight equivalent Bi(1) atoms to form TlCa4Bi8 cuboctahedra that share corners with twelve equivalent Tl(1)Ca4Bi8 cuboctahedra, edges with eight equivalent Ca(1)Tl4Bi8 cuboctahedra, faces with four equivalent Ca(1)Tl4Bi8 cuboctahedra, and faces with six equivalent Tl(1)Ca4Bi8 cuboctahedra. There are a spread of Tl(1)-Bi(1) bond distances ranging from 3.40-3.62 Å. Bi(1) is bonded in a 12-coordinate geometry to four equivalent Ca(1), four equivalent Tl(1), and four equivalent Bi(1) atoms. There are a spread of Bi(1)-Bi(1) bond distances ranging from 3.45-3.59 Å.