data_V2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeSe
_chemical_formula_sum   'V2 Fe1 Se1'
_cell_volume   53.42
_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  0.44  0.44  0.93  1.0
  V  V3  1  0.44  0.44  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.23  1.0

data_V2FeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2FeSe
_chemical_formula_sum   'V4 Fe2 Se2'
_cell_volume   106.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.44  0.0  0.52  1.0
  V  V1  2  0.44  0.0  0.93  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.23  1.0

V V Fe Se
V2FeSe crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one V(2) and four equivalent Fe(1) atoms. The V(1)-V(2) bond length is 2.66 Å. There are a spread of V(1)-Fe(1) bond distances ranging from 1.84-2.33 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to one V(1), four equivalent V(2), and four equivalent Se(1) atoms. All V(2)-V(2) bond lengths are 2.88 Å. There are a spread of V(2)-Se(1) bond distances ranging from 2.60-2.97 Å. Fe(1) is bonded in a distorted single-bond geometry to four equivalent V(1) and one Se(1) atom. The Fe(1)-Se(1) bond length is 1.45 Å. Se(1) is bonded in a single-bond geometry to four equivalent V(2) and one Fe(1) atom.