data_V2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeSe
_chemical_formula_sum   'V2 Fe1 Se1'
_cell_volume   52.49
_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  V2  1  0.31  0.34  0.51  1.0
  V  V3  1  0.31  0.66  0.51  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.61  0.0  0.0  1.0

data_V2FeSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.23
_cell_length_b   3.02
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   103.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   V2FeSe
_chemical_formula_sum   'V2 Fe1 Se1'
_cell_volume   52.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.31  0.5  0.34  1.0
  V  V1  1  0.31  0.5  0.66  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.61  0.0  0.0  1.0

V V Fe Se
V2FeSe 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 one V(2), two equivalent Fe(1), and two equivalent Se(1) atoms. The V(1)-V(2) bond length is 1.39 Å. There is one shorter (2.23 Å) and one longer (2.28 Å) V(1)-Fe(1) bond length. There is one shorter (2.60 Å) and one longer (2.63 Å) V(1)-Se(1) bond length. In the second V site, V(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Se(1) atoms. There is one shorter (2.23 Å) and one longer (2.28 Å) V(2)-Se(1) bond length. Fe(1) is bonded in a distorted single-bond geometry to two equivalent V(1) and two equivalent Se(1) atoms. There is one shorter (1.65 Å) and one longer (2.58 Å) Fe(1)-Se(1) bond length. Se(1) is bonded in a 6-coordinate geometry to two equivalent V(1), two equivalent V(2), and two equivalent Fe(1) atoms.