data_LaNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   5.53
_cell_angle_alpha   108.92
_cell_angle_beta   108.92
_cell_angle_gamma   63.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiB2
_chemical_formula_sum   'La1 Ni1 B2'
_cell_volume   54.12
_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  La2  1  0.86  0.0  0.56  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.78  0.0  0.29  1.0
  B  B1  1  0.94  0.0  0.82  1.0

data_LaNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   5.48
_cell_angle_alpha   92.97
_cell_angle_beta   107.39
_cell_angle_gamma   116.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiB2
_chemical_formula_sum   'La1 Ni1 B2'
_cell_volume   54.12
_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  La0  1  0.3  0.0  0.44  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.12  0.0  0.18  1.0
  B  B3  1  0.48  0.0  0.71  1.0

La Ni B B
La Ni B B 0 2 o o o 0 3 o o o 1 3 - o - 
LaNiB2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LaNiB2 cluster. La(1) is bonded in a linear geometry to one B(1) and one B(2) atom. The La(1)-B(1) bond length is 1.38 Å. The La(1)-B(2) bond length is 1.38 Å. Ni(1) is bonded in a 1-coordinate geometry to one B(2) atom. The Ni(1)-B(2) bond length is 0.96 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one La(1) atom. In the second B site, B(2) is bonded in a linear geometry to one La(1) and one Ni(1) atom.