data_HfScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   120.65
_cell_angle_beta   120.65
_cell_angle_gamma   88.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScCu2
_chemical_formula_sum   'Hf1 Sc1 Cu2'
_cell_volume   68.29
_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  Hf2  1  0.0  0.0  0.29  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.28  0.64  1.0
  Cu  Cu1  1  0.28  0.0  0.64  1.0

data_HfScCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   134.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScCu2
_chemical_formula_sum   'Hf2 Sc2 Cu4'
_cell_volume   136.59
_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  0.21  0.5  0.71  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  4  0.5  0.14  0.64  1.0

Hf Sc Cu Cu
Hf Sc Cu Cu 0 2 o o o 0 1 o o o 0 3 o o o 
ScHfCu2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 5-coordinate geometry to one Hf(1) and four equivalent Cu(1) atoms. The Sc(1)-Hf(1) bond length is 1.32 Å. There are two shorter (2.55 Å) and two longer (2.86 Å) Sc(1)-Cu(1) bond lengths. Hf(1) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Cu(1) atoms. Both Hf(1)-Cu(1) bond lengths are 1.48 Å. Cu(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one Hf(1) atom.