data_HfNi4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi4Ag
_chemical_formula_sum   'Hf1 Ni4 Ag1'
_cell_volume   79.24
_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  Hf1  1  0.7  0.7  0.7  1.0
  Ni  Ni2  1  0.56  0.56  0.26  1.0
  Ni  Ni3  1  0.56  0.26  0.56  1.0
  Ni  Ni4  1  0.26  0.56  0.56  1.0
  Ni  Ni5  1  0.26  0.26  0.26  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_HfNi4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNi4Ag
_chemical_formula_sum   'Hf3 Ni12 Ag3'
_cell_volume   237.73
_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  0.3  1.0
  Ni  Ni1  9  0.19  0.1  0.54  1.0
  Ni  Ni2  3  0.0  0.0  0.74  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Hf Ni Ni Ni Ni Ag
HfNi4Ag crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent Ag(1) atoms. All Hf(1)-Ni(1) bond lengths are 2.22 Å. All Hf(1)-Ni(2) bond lengths are 3.06 Å. All Hf(1)-Ag(1) bond lengths are 2.82 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Hf(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.41 Å. There is one shorter (2.44 Å) and two longer (2.97 Å) Ni(1)-Ni(2) bond lengths. In the second Ni site, Ni(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), nine equivalent Ni(1), and four equivalent Ag(1) atoms. There are three shorter (2.90 Å) and one longer (3.11 Å) Ni(2)-Ag(1) bond length. Ag(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and four equivalent Ni(2) atoms.