data_Zr2TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiSn
_chemical_formula_sum   'Zr2 Ti1 Sn1'
_cell_volume   84.74
_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  0.53  0.18  0.59  1.0
  Zr  Zr3  1  0.53  0.82  0.59  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.06  0.0  0.0  1.0

data_Zr2TiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   109.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiSn
_chemical_formula_sum   'Zr2 Ti1 Sn1'
_cell_volume   84.74
_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  0.59  0.53  0.18  1.0
  Zr  Zr1  1  0.59  0.53  0.82  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  -0.0  0.06  0.0  1.0

Zr Zr Ti Sn
Zr2TiSn 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 (1.90 Å) and one longer (3.42 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.69 Å) and one longer (3.01 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 Ti(1), and two equivalent Sn(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.18 Å. There is one shorter (2.69 Å) and one longer (3.01 Å) Zr(2)-Ti(1) bond length. There is one shorter (3.24 Å) and one longer (3.50 Å) Zr(2)-Sn(1) bond length. Ti(1) is bonded in a single-bond geometry to two equivalent Zr(2) and one Sn(1) atom. The Ti(1)-Sn(1) bond length is 0.32 Å. Sn(1) is bonded in a single-bond geometry to two equivalent Zr(1), two equivalent Zr(2), and one Ti(1) atom.