data_Ni2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2SeBr
_chemical_formula_sum   'Ni2 Se1 Br1'
_cell_volume   70.36
_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  0.73  0.0  0.38  1.0
  Ni  Ni2  1  0.73  0.0  0.54  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.46  1.0

data_Ni2SeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.4
_cell_length_b   5.97
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2SeBr
_chemical_formula_sum   'Ni4 Se2 Br2'
_cell_volume   140.75
_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  0.23  0.5  0.38  1.0
  Ni  Ni1  2  0.23  0.5  0.54  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.46  1.0

Ni Ni Se Br
Ni2SeBr is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ni2SeBr cluster. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Se(1) and one Br(1) atom. The Ni(1)-Se(1) bond length is 2.81 Å. The Ni(1)-Br(1) bond length is 1.06 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ni(2)-Br(1) bond length is 1.06 Å. Se(1) is bonded in a single-bond geometry to one Ni(1) atom. Br(1) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(2) atom.