data_TiNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2B
_chemical_formula_sum   'Ti1 Ni2 B1'
_cell_volume   43.41
_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  0.72  0.72  0.0  1.0
  Ni  Ni1  1  0.0  0.72  0.84  1.0
  Ni  Ni2  1  0.72  0.0  0.84  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNi2B
_chemical_formula_sum   'Ti2 Ni4 B2'
_cell_volume   86.82
_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
  Ti  Ti0  2  0.22  0.5  0.0  1.0
  Ni  Ni1  4  0.36  0.36  0.84  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ti Ni Ni B
Ti Ni Ni B 0 1 + o - 0 2 o + - 1 3 o + + 2 3 + o + 
TiNi2B is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiNi2B clusters. Ti(1) is bonded in a 2-coordinate geometry to two equivalent Ni(1) and one B(1) atom. Both Ti(1)-Ni(1) bond lengths are 1.13 Å. The Ti(1)-B(1) bond length is 1.38 Å. Ni(1) is bonded in a 2-coordinate geometry to one Ti(1) and one B(1) atom. The Ni(1)-B(1) bond length is 1.13 Å. B(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ni(1) atoms.