data_Ni2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiB
_chemical_formula_sum   'Ni2 Bi1 B1'
_cell_volume   55.79
_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
  Ni  Ni2  1  0.43  0.43  0.68  1.0
  Ni  Ni3  1  0.43  0.43  0.12  1.0
  Bi  Bi1  1  0.0  0.0  0.4  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ni2BiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2BiB
_chemical_formula_sum   'Ni4 Bi2 B2'
_cell_volume   111.59
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.43  0.0  0.12  1.0
  Ni  Ni1  2  0.43  0.0  0.68  1.0
  Bi  Bi2  2  0.0  0.0  0.4  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ni Ni Bi B
Ni2BBi crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent Ni(1), one B(1), and four equivalent Bi(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.86 Å. The Ni(1)-B(1) bond length is 2.79 Å. There are a spread of Ni(1)-Bi(1) bond distances ranging from 2.57-2.98 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to four equivalent B(1) and four equivalent Bi(1) atoms. There are a spread of Ni(2)-B(1) bond distances ranging from 1.94-2.45 Å. There are a spread of Ni(2)-Bi(1) bond distances ranging from 2.57-2.98 Å. B(1) is bonded in a 4-coordinate geometry to one Ni(1), four equivalent Ni(2), and one Bi(1) atom. The B(1)-Bi(1) bond length is 2.74 Å. Bi(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), one B(1), and four equivalent Bi(1) atoms. All Bi(1)-Bi(1) bond lengths are 2.86 Å.