data_Si2Ni6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Ni6B
_chemical_formula_sum   'Si2 Ni6 B1'
_cell_volume   93.46
_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
  Si  Si7  1  0.06  0.76  0.44  1.0
  Si  Si8  1  0.0  0.53  0.44  1.0
  Ni  Ni1  1  0.69  0.0  0.44  1.0
  Ni  Ni2  1  0.75  0.29  0.44  1.0
  Ni  Ni3  1  0.62  0.0  0.44  1.0
  Ni  Ni4  1  0.81  0.07  0.0  1.0
  Ni  Ni5  1  0.86  0.23  0.0  1.0
  Ni  Ni6  1  0.38  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Si2Ni6B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Ni6B
_chemical_formula_sum   'Si2 Ni6 B1'
_cell_volume   93.46
_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
  Si  Si0  1  0.44  0.0  0.53  1.0
  Si  Si1  1  0.44  0.06  0.76  1.0
  Ni  Ni2  1  0.0  0.38  0.0  1.0
  Ni  Ni3  1  0.0  0.81  0.07  1.0
  Ni  Ni4  1  0.0  0.86  0.23  1.0
  Ni  Ni5  1  0.44  0.62  0.0  1.0
  Ni  Ni6  1  0.44  0.69  0.0  1.0
  Ni  Ni7  1  0.44  0.75  0.29  1.0
  B  B8  1  0.0  0.0  0.0  1.0

Si Si Ni Ni Ni Ni Ni Ni B
Ni6Si2B crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(2) and one Ni(3) atom. The Ni(1)-Ni(2) bond length is 1.61 Å. The Ni(1)-Ni(3) bond length is 0.39 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(3), two equivalent Ni(5), and one Si(2) atom. The Ni(2)-Ni(3) bond length is 1.55 Å. There is one shorter (1.61 Å) and one longer (1.88 Å) Ni(2)-Ni(5) bond length. The Ni(2)-Si(2) bond length is 1.51 Å. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), and two equivalent Ni(6) atoms. There is one shorter (1.94 Å) and one longer (2.17 Å) Ni(3)-Ni(6) bond length. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(5) and one B(1) atom. The Ni(4)-Ni(5) bond length is 0.88 Å. The Ni(4)-B(1) bond length is 1.42 Å. In the fifth Ni site, Ni(5) is bonded in a distorted single-bond geometry to one Ni(4) and two equivalent Ni(2) atoms. In the sixth Ni site, Ni(6) is bonded in a 5-coordinate geometry to two equivalent Ni(3), one B(1), and two equivalent Si(1) atoms. The Ni(6)-B(1) bond length is 2.35 Å. There is one shorter (2.20 Å) and one longer (2.41 Å) Ni(6)-Si(1) bond length. B(1) is bonded in a 1-coordinate geometry to one Ni(4), one Ni(6), and two equivalent Si(1) atoms. There is one shorter (2.08 Å) and one longer (2.30 Å) B(1)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to two equivalent Ni(6), two equivalent B(1), and one Si(2) atom. The Si(1)-Si(2) bond length is 1.30 Å. In the second Si site, Si(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one Si(1) atom.