data_Zr2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlSn
_chemical_formula_sum   'Zr2 Tl1 Sn1'
_cell_volume   90.95
_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  0.62  0.81  0.61  1.0
  Zr  Zr3  1  0.62  0.19  0.61  1.0
  Tl  Tl1  1  0.23  0.0  0.0  1.0
  Sn  Sn0  1  0.0  0.0  0.0  1.0

data_Zr2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   107.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlSn
_chemical_formula_sum   'Zr2 Tl1 Sn1'
_cell_volume   90.95
_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  0.61  0.62  0.19  1.0
  Zr  Zr1  1  0.61  0.62  0.81  1.0
  Tl  Tl2  1  0.0  0.23  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Zr Zr Tl Sn
Zr Zr Tl Sn 0 1 o + o 0 3 + + + 1 2 o o + 2 3 o o o 
Zr2TlSn crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and two equivalent Sn(1) atoms. There is one shorter (2.04 Å) and one longer (3.40 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.39 Å) and one longer (2.82 Å) Zr(1)-Sn(1) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Tl(1), and two equivalent Sn(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.21 Å. There is one shorter (2.39 Å) and one longer (2.82 Å) Zr(2)-Tl(1) bond length. There is one shorter (2.87 Å) and one longer (3.23 Å) Zr(2)-Sn(1) bond length. Tl(1) is bonded in a distorted single-bond geometry to two equivalent Zr(2) and one Sn(1) atom. The Tl(1)-Sn(1) bond length is 1.28 Å. Sn(1) is bonded in a 1-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and one Tl(1) atom.