data_VGe4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGe4Se
_chemical_formula_sum   'V1 Ge4 Se1'
_cell_volume   111.81
_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  V5  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.78  0.78  0.86  1.0
  Ge  Ge1  1  0.78  0.86  0.78  1.0
  Ge  Ge2  1  0.86  0.78  0.78  1.0
  Ge  Ge3  1  0.86  0.86  0.86  1.0
  Se  Se4  1  0.74  0.74  0.74  1.0

data_VGe4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VGe4Se
_chemical_formula_sum   'V3 Ge12 Se3'
_cell_volume   335.44
_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
  Ge  Ge1  9  0.03  0.05  0.19  1.0
  Ge  Ge2  3  0.0  0.0  0.14  1.0
  Se  Se3  3  0.0  0.0  0.26  1.0

V Ge Ge Ge Ge Se
VGe4Se crystallizes in the trigonal R3m space group. V(1) is bonded to one Ge(2) and three equivalent Se(1) atoms to form distorted corner-sharing VGeSe3 tetrahedra. The V(1)-Ge(2) bond length is 1.79 Å. All V(1)-Se(1) bond lengths are 3.25 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 2-coordinate geometry to one Ge(2), two equivalent Ge(1), and one Se(1) atom. The Ge(1)-Ge(2) bond length is 0.77 Å. Both Ge(1)-Ge(1) bond lengths are 0.44 Å. The Ge(1)-Se(1) bond length is 1.02 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one V(1) and three equivalent Ge(1) atoms. Se(1) is bonded in a 6-coordinate geometry to three equivalent V(1) and three equivalent Ge(1) atoms.