data_HfScSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   146.7
_cell_angle_beta   146.7
_cell_angle_gamma   47.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScSe
_chemical_formula_sum   'Hf1 Sc1 Se1'
_cell_volume   62.37
_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  0.0  0.0  0.64  1.0
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Se  Se2  1  0.0  0.0  0.69  1.0

data_HfScSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScSe
_chemical_formula_sum   'Hf2 Sc2 Se2'
_cell_volume   124.74
_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
  Hf  Hf0  2  0.0  0.0  0.36  1.0
  Sc  Sc1  2  0.0  0.0  0.67  1.0
  Se  Se2  2  0.0  0.0  0.31  1.0

Hf Sc Se
Hf Sc Se 0 2 o o o 0 1 o o o 1 2 o o o 
ScHfSe is beta oxygen-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScHfSe clusters. Sc(1) is bonded in a single-bond geometry to one Hf(1) atom. The Sc(1)-Hf(1) bond length is 1.81 Å. Hf(1) is bonded in a single-bond geometry to one Sc(1) and one Se(1) atom. The Hf(1)-Se(1) bond length is 0.29 Å. Se(1) is bonded in a single-bond geometry to one Hf(1) atom.