data_V4SiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4SiTe
_chemical_formula_sum   'V4 Si1 Te1'
_cell_volume   89.98
_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  0.66  0.66  0.46  1.0
  V  V3  1  0.66  0.46  0.66  1.0
  V  V4  1  0.46  0.66  0.66  1.0
  V  V5  1  0.46  0.46  0.46  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.78  0.78  0.78  1.0

data_V4SiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4SiTe
_chemical_formula_sum   'V12 Si3 Te3'
_cell_volume   269.93
_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  9  0.13  0.07  0.41  1.0
  V  V1  3  0.0  0.0  0.54  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.22  1.0

V V V V Si Te
V V V V Si Te 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - o o 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 
V4SiTe crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one V(2), two equivalent V(1), one Si(1), and two equivalent Te(1) atoms. The V(1)-V(2) bond length is 1.74 Å. Both V(1)-V(1) bond lengths are 1.01 Å. The V(1)-Si(1) bond length is 2.51 Å. There is one shorter (2.39 Å) and one longer (2.93 Å) V(1)-Te(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Si(1), and three equivalent Te(1) atoms. All V(2)-Si(1) bond lengths are 3.28 Å. All V(2)-Te(1) bond lengths are 2.91 Å. Si(1) is bonded in a 4-coordinate geometry to three equivalent V(1), three equivalent V(2), and one Te(1) atom. The Si(1)-Te(1) bond length is 2.73 Å. Te(1) is bonded in a 10-coordinate geometry to three equivalent V(2), six equivalent V(1), and one Si(1) atom.