data_ZrV2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Zn
_chemical_formula_sum   'Zr1 V2 Zn1'
_cell_volume   63.63
_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  0.37  1.0
  V  V0  1  0.82  0.0  0.77  1.0
  V  V1  1  0.82  0.0  0.98  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_ZrV2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Zn
_chemical_formula_sum   'Zr1 V2 Zn1'
_cell_volume   63.63
_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  0.0  0.0  0.37  1.0
  V  V1  1  0.82  0.0  0.77  1.0
  V  V2  1  0.82  0.0  0.98  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

Zr V V Zn
Zr V V Zn 0 0 o + o 0 0 + o o 1 3 + o + 1 2 o o o 2 3 + o + 
ZrV2Zn crystallizes in the triclinic P1 space group. Zr(1) is bonded to four equivalent Zr(1), one V(1), and one Zn(1) atom to form a mixture of corner and edge-sharing ZrZr4VZn octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-Zr(1) bond lengths are 2.70 Å. The Zr(1)-V(1) bond length is 3.49 Å. The Zr(1)-Zn(1) bond length is 3.28 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Zr(1) and one V(2) atom. The V(1)-V(2) bond length is 1.83 Å. In the second V site, V(2) is bonded in a single-bond geometry to one V(1) and one Zn(1) atom. The V(2)-Zn(1) bond length is 0.53 Å. Zn(1) is bonded in a single-bond geometry to one Zr(1) and one V(2) atom.