data_VFeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeSe
_chemical_formula_sum   'V1 Fe1 Se1'
_cell_volume   44.46
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.81  0.81  0.81  1.0
  Se  Se1  1  0.41  0.41  0.41  1.0

data_VFeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VFeSe
_chemical_formula_sum   'V3 Fe3 Se3'
_cell_volume   133.37
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.19  1.0
  Se  Se2  3  0.0  0.0  0.59  1.0

V Fe Se
VFeSe crystallizes in the trigonal R3m space group. V(1) is bonded to one Fe(1) and three equivalent Se(1) atoms to form distorted VFeSe3 tetrahedra that share corners with three equivalent Fe(1)VSe3 tetrahedra, corners with six equivalent V(1)FeSe3 tetrahedra, and edges with three equivalent Fe(1)VSe3 tetrahedra. The V(1)-Fe(1) bond length is 1.83 Å. All V(1)-Se(1) bond lengths are 2.40 Å. Fe(1) is bonded to one V(1) and three equivalent Se(1) atoms to form distorted FeVSe3 tetrahedra that share corners with three equivalent V(1)FeSe3 tetrahedra, corners with six equivalent Fe(1)VSe3 tetrahedra, and edges with three equivalent V(1)FeSe3 tetrahedra. All Fe(1)-Se(1) bond lengths are 2.40 Å. Se(1) is bonded in a distorted hexagonal planar geometry to three equivalent V(1) and three equivalent Fe(1) atoms.