data_TiNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   133.12
_cell_angle_beta   133.12
_cell_angle_gamma   68.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2B
_chemical_formula_sum   'Ti1 Ni2 B1'
_cell_volume   42.45
_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  0.58  1.0
  Ni  Ni1  1  0.72  0.0  0.79  1.0
  Ni  Ni2  1  0.0  0.72  0.79  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   4.87
_cell_length_b   4.87
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   124.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNi2B
_chemical_formula_sum   'Ti2 Ni4 B2'
_cell_volume   84.89
_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  0.0  0.0  0.58  1.0
  Ni  Ni1  4  0.14  0.14  0.07  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ti Ni Ni B
Ti Ni Ni B 0 1 - o o 0 2 o - o 0 3 o o + 1 3 + o + 2 3 o + + 
TiNi2B crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to four equivalent Ni(1) and two equivalent B(1) atoms. There are two shorter (1.94 Å) and two longer (2.59 Å) Ti(1)-Ni(1) bond lengths. There is one shorter (1.82 Å) and one longer (2.51 Å) Ti(1)-B(1) bond length. Ni(1) is bonded in a single-bond geometry to two equivalent Ti(1) and one B(1) atom. The Ni(1)-B(1) bond length is 0.88 Å. B(1) is bonded in a water-like geometry to two equivalent Ti(1) and two equivalent Ni(1) atoms.