data_ZrNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiB2
_chemical_formula_sum   'Zr1 Ni1 B2'
_cell_volume   44.28
_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  Zr3  1  0.81  0.81  0.81  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.4  0.4  0.4  1.0
  B  B1  1  0.21  0.21  0.21  1.0

data_ZrNiB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNiB2
_chemical_formula_sum   'Zr3 Ni3 B6'
_cell_volume   132.83
_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  0.19  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  B  B2  3  0.0  0.0  0.6  1.0
  B  B3  3  0.0  0.0  0.79  1.0

Zr Ni B B
Zr Ni B B 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 + + + 1 2 - o o 1 2 o - o 1 2 o o - 1 3 o o o 2 3 o o o 
NiZrB2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to one Ni(1), three equivalent B(1), and three equivalent B(2) atoms. The Zr(1)-Ni(1) bond length is 1.87 Å. All Zr(1)-B(1) bond lengths are 2.39 Å. All Zr(1)-B(2) bond lengths are 2.39 Å. Ni(1) is bonded in a 1-coordinate geometry to one Zr(1), one B(2), and three equivalent B(1) atoms. The Ni(1)-B(2) bond length is 2.06 Å. All Ni(1)-B(1) bond lengths are 2.39 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Ni(1), and one B(2) atom. The B(1)-B(2) bond length is 1.87 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1), one Ni(1), and one B(1) atom.