data_Ti4VSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4VSe
_chemical_formula_sum   'Ti4 V1 Se1'
_cell_volume   101.01
_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
  Ti  Ti1  1  0.64  0.75  0.64  1.0
  Ti  Ti2  1  0.75  0.64  0.64  1.0
  Ti  Ti3  1  0.75  0.75  0.75  1.0
  Ti  Ti4  1  0.64  0.64  0.75  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.54  0.54  0.54  1.0

data_Ti4VSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4VSe
_chemical_formula_sum   'Ti12 V3 Se3'
_cell_volume   303.04
_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
  Ti  Ti0  9  0.04  0.07  0.32  1.0
  Ti  Ti1  3  0.0  0.0  0.25  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.46  1.0

Ti Ti Ti Ti V Se
Ti4VSe crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent V(1), and one Se(1) atom. The Ti(1)-Ti(2) bond length is 0.97 Å. Both Ti(1)-Ti(1) bond lengths are 0.56 Å. Both Ti(1)-V(1) bond lengths are 2.87 Å. The Ti(1)-Se(1) bond length is 1.75 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to three equivalent Ti(1), four equivalent V(1), and three equivalent Se(1) atoms. All Ti(2)-V(1) bond lengths are 3.20 Å. All Ti(2)-Se(1) bond lengths are 3.44 Å. V(1) is bonded in a 13-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), and three equivalent Se(1) atoms. All V(1)-Se(1) bond lengths are 3.40 Å. Se(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and three equivalent V(1) atoms.