data_TiV4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV4B
_chemical_formula_sum   'Ti1 V4 B1'
_cell_volume   81.02
_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  0.15  0.15  0.15  1.0
  V  V2  1  0.59  0.59  0.59  1.0
  V  V3  1  0.28  0.59  0.28  1.0
  V  V4  1  0.59  0.28  0.28  1.0
  V  V5  1  0.28  0.28  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiV4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiV4B
_chemical_formula_sum   'Ti3 V12 B3'
_cell_volume   243.06
_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  3  0.0  0.0  0.85  1.0
  V  V1  9  0.1  0.2  0.62  1.0
  V  V2  3  0.0  0.0  0.41  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ti V V V V B
Ti V V V V B 0 5 o o o 0 1 o o - 0 1 o - o 0 1 - o o 1 4 o o o 1 4 o + o 1 4 + o o 1 3 o o o 1 3 o o + 1 3 o + o 1 2 o o o 1 2 o o + 1 2 + o o 1 5 o + + 1 5 + o + 1 5 + + o 2 4 o o o 2 3 o o o 2 5 o + o 3 4 o o o 3 5 + o o 4 5 o o + 
TiV4B crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to three equivalent V(1), three equivalent V(2), and one B(1) atom. All Ti(1)-V(1) bond lengths are 3.06 Å. All Ti(1)-V(2) bond lengths are 2.29 Å. The Ti(1)-B(1) bond length is 1.80 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 15-coordinate geometry to three equivalent Ti(1), nine equivalent V(2), and three equivalent B(1) atoms. There are three shorter (2.57 Å) and six longer (2.93 Å) V(1)-V(2) bond lengths. All V(1)-B(1) bond lengths are 2.96 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent V(2), three equivalent V(1), and one B(1) atom. Both V(2)-V(2) bond lengths are 1.48 Å. The V(2)-B(1) bond length is 2.04 Å. B(1) is bonded in a 4-coordinate geometry to one Ti(1), three equivalent V(1), and three equivalent V(2) atoms.