data_Be2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NiB
_chemical_formula_sum   'Be2 Ni1 B1'
_cell_volume   31.12
_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
  Be  Be1  1  0.0  0.56  0.59  1.0
  Be  Be2  1  0.56  0.0  0.59  1.0
  Ni  Ni3  1  0.56  0.56  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Be2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2NiB
_chemical_formula_sum   'Be4 Ni2 B2'
_cell_volume   62.23
_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
  Be  Be0  4  0.28  0.28  0.59  1.0
  Ni  Ni1  2  0.06  0.5  0.0  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Be Be Ni B
Be Be Ni B 0 1 - o o 0 1 - + o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o + 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o + 2 3 o + o 2 3 + o o 2 3 + + o 
Be2NiB crystallizes in the monoclinic Cm space group. Be(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and one B(1) atom. There are a spread of Be(1)-Ni(1) bond distances ranging from 1.89-2.58 Å. The Be(1)-B(1) bond length is 1.89 Å. Ni(1) is bonded to eight equivalent Be(1) and four equivalent B(1) atoms to form a mixture of distorted corner and face-sharing NiBe8B4 cuboctahedra. There are a spread of Ni(1)-B(1) bond distances ranging from 1.93-2.49 Å. B(1) is bonded in a 2-coordinate geometry to two equivalent Be(1) and four equivalent Ni(1) atoms.