data_NiBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Se
_chemical_formula_sum   'Ni1 Bi2 Se1'
_cell_volume   101.77
_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  0.0  0.0  0.48  1.0
  Bi  Bi0  1  0.0  0.0  0.17  1.0
  Bi  Bi1  1  0.72  0.72  0.51  1.0
  Se  Se3  1  0.72  0.72  0.37  1.0

data_NiBi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBi2Se
_chemical_formula_sum   'Ni2 Bi4 Se2'
_cell_volume   203.54
_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  0.48  1.0
  Bi  Bi1  2  0.0  0.0  0.17  1.0
  Bi  Bi2  2  0.22  0.5  0.51  1.0
  Se  Se3  2  0.22  0.5  0.37  1.0

Ni Bi Bi Se
NiBi2Se is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NiBi2Se clusters. Ni(1) is bonded in a 2-coordinate geometry to one Bi(2) and one Se(1) atom. The Ni(1)-Bi(2) bond length is 1.39 Å. The Ni(1)-Se(1) bond length is 1.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Se(1) atom. The Bi(1)-Se(1) bond length is 2.16 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Ni(1) and one Se(1) atom. The Bi(2)-Se(1) bond length is 1.21 Å. Se(1) is bonded in a distorted single-bond geometry to one Ni(1), one Bi(1), and one Bi(2) atom.