data_Ni4B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.8
_cell_angle_alpha   99.79
_cell_angle_beta   99.79
_cell_angle_gamma   74.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4B3
_chemical_formula_sum   'Ni8 B6'
_cell_volume   118.65
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.69  0.36  0.43  1.0
  Ni  Ni1  1  0.18  0.36  0.0  1.0
  Ni  Ni2  1  0.88  0.23  0.1  1.0
  Ni  Ni3  1  0.53  0.64  0.62  1.0
  Ni  Ni4  1  0.05  0.77  0.91  1.0
  Ni  Ni5  1  0.83  0.77  0.52  1.0
  Ni  Ni6  1  0.66  0.23  0.71  1.0
  Ni  Ni7  1  0.01  0.64  0.19  1.0
  B  B8  1  0.95  0.62  0.26  1.0
  B  B9  1  0.79  0.38  0.44  1.0
  B  B10  1  0.92  0.62  0.18  1.0
  B  B11  1  0.77  0.91  0.91  1.0
  B  B12  1  0.75  0.38  0.37  1.0
  B  B13  1  0.94  0.09  0.72  1.0

data_Ni4B3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.8
_cell_angle_alpha   80.21
_cell_angle_beta   80.21
_cell_angle_gamma   74.87
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni4B3
_chemical_formula_sum   'Ni8 B6'
_cell_volume   118.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.03  0.23  0.21  1.0
  Ni  Ni1  2  0.16  0.64  0.12  1.0
  Ni  Ni2  2  0.19  0.77  0.4  1.0
  Ni  Ni3  2  0.32  0.36  0.31  1.0
  B  B4  2  0.06  0.62  0.13  1.0
  B  B5  2  0.08  0.09  0.59  1.0
  B  B6  2  0.1  0.62  0.06  1.0

Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B
Ni4B3 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(2), one B(1), and one B(2) atom. The Ni(1)-Ni(2) bond length is 1.80 Å. The Ni(1)-B(1) bond length is 0.60 Å. The Ni(1)-B(2) bond length is 0.41 Å. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to one Ni(1), two equivalent Ni(3), two equivalent Ni(4), one B(2), and two equivalent B(3) atoms. There is one shorter (1.72 Å) and one longer (2.73 Å) Ni(2)-Ni(3) bond length. There is one shorter (1.82 Å) and one longer (2.54 Å) Ni(2)-Ni(4) bond length. The Ni(2)-B(2) bond length is 1.84 Å. There is one shorter (2.49 Å) and one longer (2.73 Å) Ni(2)-B(3) bond length. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to two equivalent Ni(2), one B(1), one B(2), and one B(3) atom. The Ni(3)-B(1) bond length is 2.17 Å. The Ni(3)-B(2) bond length is 1.59 Å. The Ni(3)-B(3) bond length is 1.88 Å. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Ni(2) and one B(3) atom. The Ni(4)-B(3) bond length is 1.11 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(3), and one B(2) atom. The B(1)-B(2) bond length is 0.61 Å. In the second B site, B(2) is bonded in a single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and one B(1) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Ni(3), one Ni(4), and two equivalent Ni(2) atoms.