data_La2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   56.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiB
_chemical_formula_sum   'La2 Ni1 B1'
_cell_volume   83.06
_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
  La  La1  1  0.01  0.0  0.72  1.0
  La  La2  1  0.0  0.0  0.63  1.0
  Ni  Ni3  1  0.01  0.0  0.58  1.0
  B  B0  1  0.0  0.0  0.45  1.0

data_La2NiB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.73
_cell_length_b   4.02
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   118.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2NiB
_chemical_formula_sum   'La2 Ni1 B1'
_cell_volume   83.06
_cell_formula_units_Z   1
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
  La  La0  1  0.63  0.0  0.63  1.0
  La  La1  1  0.72  0.0  0.72  1.0
  Ni  Ni2  1  0.58  0.0  0.58  1.0
  B  B3  1  0.45  0.0  0.45  1.0

La La Ni B
La La Ni B 0 1 o o o 1 2 o o o 2 3 o o o 
La2NiB is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one La2NiB cluster. There are two inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one La(2) atom. The La(1)-La(2) bond length is 0.48 Å. In the second La site, La(2) is bonded in a single-bond geometry to one La(1) and one Ni(1) atom. The La(2)-Ni(1) bond length is 0.23 Å. Ni(1) is bonded in a distorted single-bond geometry to one La(2) and one B(1) atom. The Ni(1)-B(1) bond length is 0.65 Å. B(1) is bonded in a single-bond geometry to one Ni(1) atom.