data_ScNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   138.98
_cell_angle_beta   131.77
_cell_angle_gamma   65.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Se
_chemical_formula_sum   'Sc1 Ni2 Se1'
_cell_volume   59.27
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.74  0.0  0.2  1.0
  Ni  Ni1  1  0.0  0.03  0.99  1.0
  Se  Se3  1  0.0  0.0  0.19  1.0

data_ScNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.06
_cell_length_c   4.97
_cell_angle_alpha   114.12
_cell_angle_beta   110.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Se
_chemical_formula_sum   'Sc1 Ni2 Se1'
_cell_volume   59.27
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.01  0.04  0.04  1.0
  Ni  Ni2  1  0.55  0.8  0.55  1.0
  Se  Se3  1  0.81  0.81  0.81  1.0

Sc Ni Ni Se
ScNi2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScNi2Se cluster. Sc(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one Se(1) atom. The Sc(1)-Ni(2) bond length is 0.18 Å. The Sc(1)-Se(1) bond length is 0.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Se(1) atom. The Ni(1)-Se(1) bond length is 1.31 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Sc(1) atom. Se(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Ni(1) atom.