data_Zr2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaTl
_chemical_formula_sum   'Zr2 Ta1 Tl1'
_cell_volume   86.21
_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  Zr2  1  0.57  0.81  0.56  1.0
  Zr  Zr3  1  0.57  0.19  0.56  1.0
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.15  0.0  0.0  1.0

data_Zr2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   108.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaTl
_chemical_formula_sum   'Zr2 Ta1 Tl1'
_cell_volume   86.21
_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  0.56  0.57  0.81  1.0
  Zr  Zr1  1  0.56  0.57  0.19  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.15  0.0  1.0

Zr Zr Ta Tl
Zr2TaTl crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Ta(1), and two equivalent Tl(1) atoms. Both Zr(1)-Zr(1) bond lengths are 3.12 Å. There is one shorter (2.05 Å) and one longer (3.35 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.59 Å) and one longer (2.81 Å) Zr(1)-Ta(1) bond length. There is one shorter (3.11 Å) and one longer (3.30 Å) Zr(1)-Tl(1) bond length. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and two equivalent Tl(1) atoms. There is one shorter (2.59 Å) and one longer (2.81 Å) Zr(2)-Tl(1) bond length. Ta(1) is bonded in a distorted single-bond geometry to two equivalent Zr(1) and one Tl(1) atom. The Ta(1)-Tl(1) bond length is 0.81 Å. Tl(1) is bonded in a distorted single-bond geometry to two equivalent Zr(1), two equivalent Zr(2), and one Ta(1) atom.