data_Zr2NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSn
_chemical_formula_sum   'Zr2 Nb1 Sn1'
_cell_volume   86.66
_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  0.88  0.0  0.01  1.0
  Zr  Zr3  1  0.88  0.0  0.21  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.61  1.0

data_Zr2NbSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSn
_chemical_formula_sum   'Zr2 Nb1 Sn1'
_cell_volume   86.66
_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  0.88  0.0  0.01  1.0
  Zr  Zr1  1  0.88  0.0  0.21  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.61  1.0

Zr Zr Nb Sn
Zr Zr Nb Sn 0 2 + o o 0 1 o o o 0 3 + o - 1 2 + o o 1 3 + o o 2 3 o o - 3 3 + + o 3 3 o + o 3 3 + o o 
Zr2NbSn crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) and one Nb(1) atom. The Zr(1)-Zr(2) bond length is 1.77 Å. The Zr(1)-Nb(1) bond length is 0.39 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Zr(1) and one Sn(1) atom. The Zr(2)-Sn(1) bond length is 3.74 Å. Nb(1) is bonded in a single-bond geometry to one Zr(1) and one Sn(1) atom. The Nb(1)-Sn(1) bond length is 3.60 Å. Sn(1) is bonded to one Zr(2), one Nb(1), and four equivalent Sn(1) atoms to form a mixture of distorted edge and corner-sharing SnZrNbSn4 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-Sn(1) bond lengths are 3.13 Å.