data_TiCrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   3.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrB
_chemical_formula_sum   'Ti1 Cr1 B1'
_cell_volume   39.71
_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  Ti2  1  0.71  0.71  0.71  1.0
  Cr  Cr1  1  0.06  0.06  0.06  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiCrB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCrB
_chemical_formula_sum   'Ti3 Cr3 B3'
_cell_volume   119.12
_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  0.29  1.0
  Cr  Cr1  3  0.0  0.0  0.94  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Ti Cr B
Ti Cr B 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
TiCrB crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Cr(1) and four equivalent B(1) atoms to form a mixture of corner and edge-sharing TiCr3B4 hexagonal pyramids. All Ti(1)-Cr(1) bond lengths are 2.22 Å. There are three shorter (2.24 Å) and one longer (2.74 Å) Ti(1)-B(1) bond length. Cr(1) is bonded in a single-bond geometry to three equivalent Ti(1) and one B(1) atom. The Cr(1)-B(1) bond length is 0.58 Å. B(1) is bonded in a single-bond geometry to four equivalent Ti(1) and one Cr(1) atom.