data_LaNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiB2
_chemical_formula_sum   'La1 Ni1 B2'
_cell_volume   61.03
_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  0.96  0.96  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.96  0.99  1.0
  B  B1  1  0.96  0.0  0.99  1.0

data_LaNiB2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.98
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   LaNiB2
_chemical_formula_sum   'La2 Ni2 B4'
_cell_volume   122.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.96  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.0  0.02  0.98  1.0

La Ni B B
La Ni B B 0 3 o + - 0 2 + o - 1 3 - o - 1 2 o - - 
LaNiB2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaNiB2 clusters. La(1) is bonded in an L-shaped geometry to two equivalent B(1) atoms. Both La(1)-B(1) bond lengths are 0.17 Å. Ni(1) is bonded in an L-shaped geometry to two equivalent B(1) atoms. Both Ni(1)-B(1) bond lengths are 0.17 Å. B(1) is bonded in an L-shaped geometry to one La(1) and one Ni(1) atom.