data_TaNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi4B
_chemical_formula_sum   'Ta1 Ni4 B1'
_cell_volume   69.86
_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  Ta5  1  0.9  0.9  0.9  1.0
  Ni  Ni1  1  0.09  0.09  0.45  1.0
  Ni  Ni2  1  0.09  0.45  0.09  1.0
  Ni  Ni3  1  0.45  0.09  0.09  1.0
  Ni  Ni4  1  0.45  0.45  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaNi4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaNi4B
_chemical_formula_sum   'Ta3 Ni12 B3'
_cell_volume   209.58
_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
  Ta  Ta0  3  0.0  0.0  0.1  1.0
  Ni  Ni1  9  0.09  0.55  0.46  1.0
  Ni  Ni2  3  0.0  0.0  0.55  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ta Ni Ni Ni Ni B
TaNi4B crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to three equivalent Ni(1) and one B(1) atom. All Ta(1)-Ni(1) bond lengths are 1.73 Å. The Ta(1)-B(1) bond length is 1.09 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ta(1) and three equivalent Ni(2) atoms. There are two shorter (2.57 Å) and one longer (2.89 Å) Ni(1)-Ni(2) bond length. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to nine equivalent Ni(1) atoms. B(1) is bonded in a single-bond geometry to one Ta(1) atom.