data_CaTlPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlPb2
_chemical_formula_sum   'Ca1 Tl1 Pb2'
_cell_volume   121.48
_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
  Tl  Tl3  1  0.45  0.45  0.0  1.0
  Pb  Pb1  1  0.0  0.45  0.53  1.0
  Pb  Pb2  1  0.45  0.0  0.53  1.0

data_CaTlPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlPb2
_chemical_formula_sum   'Ca2 Tl2 Pb4'
_cell_volume   242.95
_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  0.45  0.0  0.0  1.0
  Pb  Pb2  4  0.22  0.22  0.53  1.0

Ca Tl Pb Pb
CaTlPb2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded to four equivalent Tl(1) and eight equivalent Pb(1) atoms to form a mixture of distorted corner and face-sharing CaTl4Pb8 cuboctahedra. There are a spread of Ca(1)-Tl(1) bond distances ranging from 3.11-3.82 Å. There are a spread of Ca(1)-Pb(1) bond distances ranging from 3.23-3.81 Å. Tl(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1) and six equivalent Pb(1) atoms. There are a spread of Tl(1)-Pb(1) bond distances ranging from 3.23-3.59 Å. Pb(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Tl(1), and three equivalent Pb(1) atoms. There is one shorter (3.11 Å) and two longer (3.48 Å) Pb(1)-Pb(1) bond lengths.