data_BaTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiB2
_chemical_formula_sum   'Ba1 Ti1 B2'
_cell_volume   65.24
_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  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.6  0.6  0.82  1.0
  B  B1  1  0.6  0.6  0.56  1.0

data_BaTiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiB2
_chemical_formula_sum   'Ba2 Ti2 B4'
_cell_volume   130.48
_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  0.0  0.0  0.19  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.1  0.5  0.56  1.0
  B  B3  2  0.1  0.5  0.82  1.0

Ba Ti B B
Ba Ti B B 0 1 o o o 2 3 o o o 
BaTiB2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Ti(1) and four equivalent B(2) atoms. The Ba(1)-Ti(1) bond length is 1.20 Å. There are a spread of Ba(1)-B(2) bond distances ranging from 2.97-3.59 Å. Ti(1) is bonded in a distorted single-bond geometry to one Ba(1) and four equivalent B(1) atoms. There are a spread of Ti(1)-B(1) bond distances ranging from 2.15-2.95 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one B(2) atom. The B(1)-B(2) bond length is 1.66 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one B(1) atom.