data_BaVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVB2
_chemical_formula_sum   'Ba1 V1 B2'
_cell_volume   64.83
_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  Ba2  1  0.4  0.4  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.4  0.41  1.0
  B  B1  1  0.4  0.0  0.41  1.0

data_BaVB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaVB2
_chemical_formula_sum   'Ba2 V2 B4'
_cell_volume   129.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ba0  2  0.4  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.2  0.2  0.41  1.0

Ba V B B
BaVB2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 4-coordinate geometry to eight equivalent B(1) atoms. There are a spread of Ba(1)-B(1) bond distances ranging from 2.23-3.33 Å. V(1) is bonded in a 4-coordinate geometry to six equivalent B(1) atoms. There are a spread of V(1)-B(1) bond distances ranging from 2.23-3.11 Å. B(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent V(1) atoms.