The crystal structure described by Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. Ca(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), two equivalent Tl(3), two equivalent Pb(2), and four equivalent Pb(1) atoms to form CaTl6Pb6 cuboctahedra that share corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, corners with twelve equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with four equivalent Tl(2)Ca4Pb8 cuboctahedra, edges with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, edges with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with two equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, and faces with six equivalent Ca(1)Tl6Pb6 cuboctahedra. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Ca(1), four equivalent Tl(3), and four equivalent Pb(1) atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with eight equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, and faces with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Ca(1), four equivalent Pb(1), and four equivalent Pb(2) atoms to form TlCa4Pb8 cuboctahedra that share corners with four equivalent Tl(2)Ca4Pb8 cuboctahedra, corners with eight equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, edges with four equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with eight equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, and faces with four equivalent Tl(2)Ca4Pb8 cuboctahedra. In the third Tl site, Tl(3) is bonded to four equivalent Ca(1), four equivalent Tl(1), and four equivalent Pb(1) atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, corners with eight equivalent Tl(2)Ca4Pb8 cuboctahedra, corners with eight equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with two equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, and faces with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), two equivalent Tl(1), two equivalent Tl(2), and two equivalent Tl(3) atoms. In the second Pb site, Pb(2) is bonded to four equivalent Ca(1) and four equivalent Tl(2) atoms to form distorted PbCa4Tl4 cuboctahedra that share corners with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, corners with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, corners with eight equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, edges with two equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with four equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with four equivalent Tl(2)Ca4Pb8 cuboctahedra, and faces with two equivalent Pb(2)Ca4Tl4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.850
_cell_length_b   4.866
_cell_length_c   9.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.823
_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  0.000  0.000  0.749  1.0
  Ca  Ca1  1  0.000  0.000  0.251  1.0
  Tl  Tl2  1  0.500  0.000  0.500  1.0
  Tl  Tl3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.000  0.500  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.748  1.0
  Pb  Pb6  1  0.500  0.500  0.252  1.0
  Pb  Pb7  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. Ca(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), two equivalent Tl(3), two equivalent Pb(2), and four equivalent Pb(1) atoms to form CaTl6Pb6 cuboctahedra that share corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, corners with twelve equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with four equivalent Tl(2)Ca4Pb8 cuboctahedra, edges with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, edges with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with two equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, and faces with six equivalent Ca(1)Tl6Pb6 cuboctahedra. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Ca(1), four equivalent Tl(3), and four equivalent Pb(1) atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with eight equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, and faces with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Ca(1), four equivalent Pb(1), and four equivalent Pb(2) atoms to form TlCa4Pb8 cuboctahedra that share corners with four equivalent Tl(2)Ca4Pb8 cuboctahedra, corners with eight equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, edges with four equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with eight equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, faces with two equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, and faces with four equivalent Tl(2)Ca4Pb8 cuboctahedra. In the third Tl site, Tl(3) is bonded to four equivalent Ca(1), four equivalent Tl(1), and four equivalent Pb(1) atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, corners with eight equivalent Tl(2)Ca4Pb8 cuboctahedra, corners with eight equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with two equivalent Tl(2)Ca4Pb8 cuboctahedra, faces with four equivalent Ca(1)Tl6Pb6 cuboctahedra, faces with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, and faces with four equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), two equivalent Tl(1), two equivalent Tl(2), and two equivalent Tl(3) atoms. In the second Pb site, Pb(2) is bonded to four equivalent Ca(1) and four equivalent Tl(2) atoms to form distorted PbCa4Tl4 cuboctahedra that share corners with four equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, corners with four equivalent Pb(2)Ca4Tl4 cuboctahedra, corners with eight equivalent Ca(1)Tl6Pb6 cuboctahedra, corners with eight equivalent Tl(3)Ca4Tl4Pb4 cuboctahedra, edges with two equivalent Tl(1)Ca4Tl4Pb4 cuboctahedra, edges with two equivalent Pb(2)Ca4Tl4 cuboctahedra, edges with four equivalent Ca(1)Tl6Pb6 cuboctahedra, edges with four equivalent Tl(2)Ca4Pb8 cuboctahedra, and faces with two equivalent Pb(2)Ca4Tl4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.850
_cell_length_b   4.866
_cell_length_c   9.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.823
_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  0.000  0.000  0.749  1.0
  Ca  Ca1  1  0.000  0.000  0.251  1.0
  Tl  Tl2  1  0.500  0.000  0.500  1.0
  Tl  Tl3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.000  0.500  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.748  1.0
  Pb  Pb6  1  0.500  0.500  0.252  1.0
  Pb  Pb7  1  0.500  0.000  0.000  1.0
[/CIF]
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