data_V2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   3.0
_cell_angle_alpha   96.32
_cell_angle_beta   96.32
_cell_angle_gamma   103.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ZnSe
_chemical_formula_sum   'V2 Zn1 Se1'
_cell_volume   58.18
_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
  V  V1  1  0.12  0.77  0.48  1.0
  V  V2  1  0.12  0.23  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.77  0.0  0.0  1.0

data_V2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   103.99
_cell_angle_beta   96.32
_cell_angle_gamma   96.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ZnSe
_chemical_formula_sum   'V2 Zn1 Se1'
_cell_volume   58.18
_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
  V  V0  1  0.48  0.12  0.23  1.0
  V  V1  1  0.48  0.12  0.77  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.77  0.0  1.0

V V Zn Se
V2ZnSe crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to two equivalent V(2), two equivalent Zn(1), and one Se(1) atom. There is one shorter (2.03 Å) and one longer (2.48 Å) V(1)-V(2) bond length. There is one shorter (1.94 Å) and one longer (1.97 Å) V(1)-Zn(1) bond length. The V(1)-Se(1) bond length is 3.07 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent V(1), two equivalent Zn(1), and two equivalent Se(1) atoms. There is one shorter (1.62 Å) and one longer (2.01 Å) V(2)-Zn(1) bond length. There is one shorter (1.98 Å) and one longer (2.46 Å) V(2)-Se(1) bond length. Zn(1) is bonded in a single-bond geometry to two equivalent V(1), two equivalent V(2), and one Se(1) atom. The Zn(1)-Se(1) bond length is 1.02 Å. Se(1) is bonded in a single-bond geometry to one V(1), two equivalent V(2), and one Zn(1) atom.