data_Ni2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BSe
_chemical_formula_sum   'Ni2 B1 Se1'
_cell_volume   49.59
_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  Ni1  1  0.46  0.46  0.22  1.0
  Ni  Ni2  1  0.0  0.0  0.35  1.0
  B  B0  1  0.0  0.0  0.2  1.0
  Se  Se3  1  0.46  0.46  0.72  1.0

data_Ni2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2BSe
_chemical_formula_sum   'Ni4 B2 Se2'
_cell_volume   99.17
_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  0.0  0.0  0.35  1.0
  Ni  Ni1  2  0.46  0.0  0.22  1.0
  B  B2  2  0.0  0.0  0.2  1.0
  Se  Se3  2  0.46  0.0  0.72  1.0

Ni Ni B Se
Ni Ni B Se 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 o o - 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o - 2 3 o - - 2 3 - o - 3 3 + o o 3 3 o + o 
Ni2BSe crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to four equivalent Ni(2), four equivalent B(1), and two equivalent Se(1) atoms. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.07-2.36 Å. There are a spread of Ni(1)-B(1) bond distances ranging from 1.91-2.22 Å. There is one shorter (2.89 Å) and one longer (2.91 Å) Ni(1)-Se(1) bond length. In the second Ni site, Ni(2) is bonded in a single-bond geometry to four equivalent Ni(1), one B(1), and four equivalent Se(1) atoms. The Ni(2)-B(1) bond length is 0.85 Å. There are a spread of Ni(2)-Se(1) bond distances ranging from 2.86-3.08 Å. B(1) is bonded in a single-bond geometry to one Ni(2) and four equivalent Ni(1) atoms. Se(1) is bonded in a 10-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and four equivalent Se(1) atoms. All Se(1)-Se(1) bond lengths are 2.92 Å.