data_TiCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.87
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   96.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrB2
_chemical_formula_sum   'Ti1 Cr1 B2'
_cell_volume   39.19
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.73  0.0  0.49  1.0
  B  B0  1  0.13  0.43  0.59  1.0
  B  B1  1  0.07  0.43  0.39  1.0

data_TiCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.87
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   96.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrB2
_chemical_formula_sum   'Ti1 Cr1 B2'
_cell_volume   39.19
_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  Ti0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.73  0.0  0.49  1.0
  B  B2  1  0.07  0.43  0.39  1.0
  B  B3  1  0.13  0.43  0.59  1.0

Ti Cr B B
Ti Cr B B 0 1 - o - 0 1 - o o 0 1 o o o 0 0 + o o 0 0 o + o 0 2 o - - 0 2 o o - 0 3 o - o 0 3 o o o 1 3 + - o 1 3 + o o 1 2 + - o 1 2 + o o 2 3 o o o 
TiCrB2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent B(2) atoms. There is one shorter (2.47 Å) and one longer (2.68 Å) Ti(1)-B(1) bond length. There is one shorter (2.30 Å) and one longer (2.52 Å) Ti(1)-B(2) bond length. Cr(1) is bonded in a 2-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. There are a spread of Cr(1)-B(1) bond distances ranging from 1.71-2.40 Å. There are a spread of Cr(1)-B(2) bond distances ranging from 1.67-2.44 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to two equivalent Ti(1), four equivalent Cr(1), and one B(2) atom. The B(1)-B(2) bond length is 0.99 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Ti(1), four equivalent Cr(1), and one B(1) atom.