data_ZrTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   148.47
_cell_angle_beta   124.31
_cell_angle_gamma   65.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Cu
_chemical_formula_sum   'Zr1 Tl2 Cu1'
_cell_volume   86.64
_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
  Zr  Zr3  1  0.0  0.0  0.94  1.0
  Tl  Tl1  1  0.6  0.0  0.21  1.0
  Tl  Tl2  1  0.0  0.74  0.73  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_ZrTl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.49
_cell_length_c   5.88
_cell_angle_alpha   117.85
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Cu
_chemical_formula_sum   'Zr1 Tl2 Cu1'
_cell_volume   86.64
_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
  Zr  Zr0  1  0.06  0.06  0.06  1.0
  Tl  Tl1  1  0.27  0.01  0.01  1.0
  Tl  Tl2  1  0.38  0.79  0.38  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Zr Tl Tl Cu
Zr Tl Tl Cu 0 3 o o + 0 1 o o + 0 1 - o + 0 1 - o o 0 2 o - o 1 2 o - - 1 2 + - - 1 2 + - o 1 2 + o o 1 1 o + + 1 3 o o o 1 3 + o o 2 3 o + + 
ZrCuTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Cu(1), one Tl(2), and two equivalent Tl(1) atoms. The Zr(1)-Cu(1) bond length is 0.33 Å. The Zr(1)-Tl(2) bond length is 0.78 Å. There is one shorter (2.92 Å) and one longer (3.54 Å) Zr(1)-Tl(1) bond length. Cu(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Tl(1) atoms. There is one shorter (2.98 Å) and one longer (3.25 Å) Cu(1)-Tl(1) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Cu(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. Both Tl(1)-Tl(1) bond lengths are 3.19 Å. There is one shorter (2.91 Å) and one longer (3.45 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Zr(1) and two equivalent Tl(1) atoms.