The material structure described by CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form CuTl12 cuboctahedra that share corners with four equivalent Cu(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Cu(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with ten equivalent Tl(1)Tl8Cu4 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Cu(1) and eight equivalent Tl(1) atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent Tl(2)Tl8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with six equivalent Cu(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. is represented by the CIF file [CIF]
data_Tl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   5.943
_cell_angle_alpha   134.751
_cell_angle_beta   134.751
_cell_angle_gamma   65.917
_symmetry_Int_Tables_number   1
_cell_volume   104.236
_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
  Tl  Tl0  1  0.750  0.250  0.500  1.0
  Tl  Tl1  1  0.250  0.750  0.500  1.0
  Tl  Tl2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form CuTl12 cuboctahedra that share corners with four equivalent Cu(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Cu(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with ten equivalent Tl(1)Tl8Cu4 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Cu(1) and eight equivalent Tl(1) atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent Tl(2)Tl8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with six equivalent Cu(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. is represented by the CIF file [CIF]
data_Tl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   5.943
_cell_angle_alpha   134.751
_cell_angle_beta   134.751
_cell_angle_gamma   65.917
_symmetry_Int_Tables_number   1
_cell_volume   104.236
_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
  Tl  Tl0  1  0.750  0.250  0.500  1.0
  Tl  Tl1  1  0.250  0.750  0.500  1.0
  Tl  Tl2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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