data_Hf2CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuAg
_chemical_formula_sum   'Hf2 Cu1 Ag1'
_cell_volume   74.05
_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  0.62  0.62  0.62  1.0
  Hf  Hf3  1  0.62  0.62  0.45  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.54  1.0

data_Hf2CuAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2CuAg
_chemical_formula_sum   'Hf4 Cu2 Ag2'
_cell_volume   148.09
_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  0.12  0.5  0.45  1.0
  Hf  Hf1  2  0.12  0.5  0.62  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.0  0.0  0.54  1.0

Hf Hf Cu Ag
Hf Hf Cu Ag 0 1 o o o 0 2 + + + 0 2 + o + 0 2 o + + 0 2 o o + 0 3 + + o 1 2 + + o 1 2 + o o 1 2 o + o 1 3 + + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 
Hf2AgCu crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2), one Ag(1), and three equivalent Cu(1) atoms. The Hf(1)-Hf(2) bond length is 1.20 Å. The Hf(1)-Ag(1) bond length is 1.85 Å. There is one shorter (3.20 Å) and two longer (3.57 Å) Hf(1)-Cu(1) bond lengths. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1), one Ag(1), and one Cu(1) atom. The Hf(2)-Ag(1) bond length is 1.85 Å. The Hf(2)-Cu(1) bond length is 3.63 Å. Ag(1) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Cu(1) atom. The Ag(1)-Cu(1) bond length is 3.28 Å. Cu(1) is bonded in a 9-coordinate geometry to one Hf(2), three equivalent Hf(1), one Ag(1), and four equivalent Cu(1) atoms. All Cu(1)-Cu(1) bond lengths are 3.24 Å.