data_Hf2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrCu
_chemical_formula_sum   'Hf2 Cr1 Cu1'
_cell_volume   67.1
_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  0.61  0.61  0.9  1.0
  Hf  Hf3  1  0.61  0.61  0.54  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0

data_Hf2CrCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2CrCu
_chemical_formula_sum   'Hf4 Cr2 Cu2'
_cell_volume   134.19
_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  0.11  0.5  0.54  1.0
  Hf  Hf1  2  0.11  0.5  0.9  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Cu  Cu3  2  0.0  0.0  0.22  1.0

Hf Hf Cr Cu
Hf2CrCu crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Hf(2) and one Cr(1) atom. The Hf(1)-Hf(2) bond length is 2.31 Å. The Hf(1)-Cr(1) bond length is 1.87 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Hf(1) and three equivalent Cu(1) atoms. There is one shorter (2.72 Å) and two longer (3.12 Å) Hf(2)-Cu(1) bond lengths. Cr(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Cu(1) atom. The Cr(1)-Cu(1) bond length is 1.44 Å. Cu(1) is bonded in a distorted single-bond geometry to three equivalent Hf(2) and one Cr(1) atom.