data_ZrNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   3.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiB
_chemical_formula_sum   'Zr1 Ni1 B1'
_cell_volume   43.06
_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
  Zr  Zr2  1  0.78  0.78  0.78  1.0
  Ni  Ni1  1  0.17  0.17  0.17  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZrNiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNiB
_chemical_formula_sum   'Zr3 Ni3 B3'
_cell_volume   129.17
_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
  Zr  Zr0  3  0.0  0.0  0.22  1.0
  Ni  Ni1  3  0.0  0.0  0.83  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Zr Ni B
Zr Ni B 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
BNiZr is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to three equivalent Ni(1) and four equivalent B(1) atoms. All Zr(1)-Ni(1) bond lengths are 2.34 Å. There is one shorter (2.10 Å) and three longer (2.53 Å) Zr(1)-B(1) bond lengths. Ni(1) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one B(1) atom. The Ni(1)-B(1) bond length is 1.67 Å. B(1) is bonded in a 2-coordinate geometry to four equivalent Zr(1) and one Ni(1) atom.