data_Na2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   142.16
_cell_angle_beta   124.73
_cell_angle_gamma   68.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiB
_chemical_formula_sum   'Na2 Ni1 B1'
_cell_volume   72.57
_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
  Na  Na1  1  0.71  0.0  0.33  1.0
  Na  Na2  1  0.0  0.0  0.28  1.0
  Ni  Ni3  1  0.71  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.88  1.0

data_Na2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.89
_cell_length_c   5.27
_cell_angle_alpha   117.63
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiB
_chemical_formula_sum   'Na2 Ni1 B1'
_cell_volume   72.57
_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
  Na  Na0  1  0.0  0.28  0.28  1.0
  Na  Na1  1  0.0  0.33  0.63  1.0
  Ni  Ni2  1  0.0  0.54  0.83  1.0
  B  B3  1  0.0  0.88  0.88  1.0

Na Na Ni B
Na Na Ni B 0 2 o o o 0 1 + o o 2 3 + o o 
Na2NiB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2NiB cluster. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Ni(1) atom. The Na(1)-Ni(1) bond length is 1.10 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one B(1) atom. The Na(2)-B(1) bond length is 2.11 Å. Ni(1) is bonded in a distorted single-bond geometry to one Na(1) and one B(1) atom. The Ni(1)-B(1) bond length is 1.54 Å. B(1) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one Ni(1) atom.