data_BaNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.21
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiB2
_chemical_formula_sum   'Ba1 Ni1 B2'
_cell_volume   64.85
_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
  Ba  Ba2  1  0.95  0.6  0.86  1.0
  Ni  Ni3  1  0.66  0.0  0.34  1.0
  B  B0  1  0.04  0.6  0.22  1.0
  B  B1  1  0.25  0.0  0.99  1.0

data_BaNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.77
_cell_length_c   5.57
_cell_angle_alpha   105.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiB2
_chemical_formula_sum   'Ba1 Ni1 B2'
_cell_volume   64.85
_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
  Ba  Ba0  1  0.4  0.05  0.14  1.0
  Ni  Ni1  1  0.0  0.34  0.66  1.0
  B  B2  1  0.0  0.75  0.01  1.0
  B  B3  1  0.4  0.96  0.78  1.0

Ba Ni B B
Ba Ni B B 0 3 + + o 0 2 + o + 1 2 o - o 1 2 + - o 1 3 o o - 2 3 o + - 
BaNiB2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. There is one shorter (3.06 Å) and one longer (3.39 Å) Ba(1)-Ni(1) bond length. The Ba(1)-B(1) bond length is 1.94 Å. There is one shorter (1.73 Å) and one longer (2.27 Å) Ba(1)-B(2) bond length. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one B(2), and three equivalent B(1) atoms. The Ni(1)-B(2) bond length is 2.14 Å. There are a spread of Ni(1)-B(1) bond distances ranging from 2.18-2.63 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 1-coordinate geometry to one Ba(1) and three equivalent Ni(1) atoms. In the second B site, B(2) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Ni(1) atom.