data_BaV4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV4B
_chemical_formula_sum   'Ba1 V4 B1'
_cell_volume   97.4
_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
  Ba  Ba1  1  0.83  0.83  0.83  1.0
  V  V2  1  0.71  0.71  0.59  1.0
  V  V3  1  0.71  0.59  0.71  1.0
  V  V4  1  0.59  0.71  0.71  1.0
  V  V5  1  0.59  0.59  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaV4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaV4B
_chemical_formula_sum   'Ba3 V12 B3'
_cell_volume   292.2
_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
  Ba  Ba0  3  0.0  0.0  0.17  1.0
  V  V1  9  0.08  0.04  0.33  1.0
  V  V2  3  0.0  0.0  0.41  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ba V V V V B
Ba V V V V B 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 
BaV4B crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to three equivalent V(1), three equivalent V(2), and one B(1) atom. All Ba(1)-V(1) bond lengths are 1.99 Å. All Ba(1)-V(2) bond lengths are 3.25 Å. The Ba(1)-B(1) bond length is 2.20 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Ba(1), one V(2), two equivalent V(1), and one B(1) atom. The V(1)-V(2) bond length is 1.03 Å. Both V(1)-V(1) bond lengths are 0.59 Å. The V(1)-B(1) bond length is 2.64 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent V(1) atoms. B(1) is bonded in a distorted trigonal pyramidal geometry to one Ba(1) and three equivalent V(1) atoms.