data_HfSc4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc4Se
_chemical_formula_sum   'Hf1 Sc4 Se1'
_cell_volume   142.01
_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
  Hf  Hf0  1  0.07  0.07  0.07  1.0
  Sc  Sc1  1  0.16  0.13  0.13  1.0
  Sc  Sc2  1  0.13  0.13  0.16  1.0
  Sc  Sc3  1  0.13  0.16  0.13  1.0
  Sc  Sc4  1  0.16  0.16  0.16  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_HfSc4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   14.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSc4Se
_chemical_formula_sum   'Hf3 Sc12 Se3'
_cell_volume   426.04
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Hf  Hf0  3  0.0  0.0  0.93  1.0
  Sc  Sc1  9  0.01  0.02  0.86  1.0
  Sc  Sc2  3  0.0  0.0  0.84  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Hf Sc Sc Sc Sc Se
(Sc)4HfSe is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three HfSe clusters and three Sc clusters. In each HfSe cluster, Hf(1) is bonded in a single-bond geometry to one Se(1) atom. The Hf(1)-Se(1) bond length is 1.01 Å. Se(1) is bonded in a single-bond geometry to one Hf(1) atom. In each Sc cluster, there are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Sc(2) and two equivalent Sc(1) atoms. The Sc(1)-Sc(2) bond length is 0.30 Å. Both Sc(1)-Sc(1) bond lengths are 0.17 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms.