data_GaNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.6
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNiSe2
_chemical_formula_sum   'Ga1 Ni1 Se2'
_cell_volume   77.43
_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
  Ga  Ga0  1  0.0  0.8  0.04  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.77  0.0  0.04  1.0
  Se  Se3  1  0.77  0.8  0.0  1.0

data_GaNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.6
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNiSe2
_chemical_formula_sum   'Ga1 Ni1 Se2'
_cell_volume   77.43
_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
  Ga  Ga0  1  -0.0  0.8  0.04  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.77  0.0  0.04  1.0
  Se  Se3  1  0.77  0.8  0.0  1.0

Ga Ni Se Se
NiGaSe2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiGaSe2 cluster. Ni(1) is bonded in a distorted L-shaped geometry to one Ga(1) and one Se(1) atom. The Ni(1)-Ga(1) bond length is 0.76 Å. The Ni(1)-Se(1) bond length is 0.84 Å. Ga(1) is bonded in a distorted L-shaped geometry to one Ni(1) and one Se(2) atom. The Ga(1)-Se(2) bond length is 0.84 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to one Ni(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Ga(1) atom.