data_TaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2B
_chemical_formula_sum   'Ta1 Ni2 B1'
_cell_volume   46.29
_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
  Ta  Ta3  1  0.7  0.7  0.0  1.0
  Ni  Ni1  1  0.0  0.7  0.0  1.0
  Ni  Ni2  1  0.7  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaNi2B
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   4.0
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   TaNi2B
_chemical_formula_sum   'Ta2 Ni4 B2'
_cell_volume   92.58
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Ta  Ta0  2  0.0  0.0  0.7  1.0
  Ni  Ni1  4  0.0  0.15  0.85  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ta Ni Ni B
Ta Ni Ni B 0 1 + o o 0 2 o + o 1 3 o + o 2 3 + o o 
TaNi2B is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TaNi2B clusters. Ta(1) is bonded in an L-shaped geometry to two equivalent Ni(1) atoms. Both Ta(1)-Ni(1) bond lengths are 1.02 Å. Ni(1) is bonded in a distorted L-shaped geometry to one Ta(1) and one B(1) atom. The Ni(1)-B(1) bond length is 1.02 Å. B(1) is bonded in an L-shaped geometry to two equivalent Ni(1) atoms.