data_HfRe4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe4Ag
_chemical_formula_sum   'Hf1 Re4 Ag1'
_cell_volume   102.47
_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  0.86  0.86  0.86  1.0
  Re  Re2  1  0.78  0.78  0.65  1.0
  Re  Re3  1  0.78  0.65  0.78  1.0
  Re  Re4  1  0.65  0.78  0.78  1.0
  Re  Re5  1  0.65  0.65  0.65  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_HfRe4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfRe4Ag
_chemical_formula_sum   'Hf3 Re12 Ag3'
_cell_volume   307.42
_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  0.14  1.0
  Re  Re1  9  0.09  0.04  0.26  1.0
  Re  Re2  3  0.0  0.0  0.35  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Hf Re Re Re Re Ag
Hf Re Re Re Re Ag 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
HfRe4Ag crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 4-coordinate geometry to three equivalent Re(1) and one Ag(1) atom. All Hf(1)-Re(1) bond lengths are 1.60 Å. The Hf(1)-Ag(1) bond length is 1.84 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 5-coordinate geometry to one Hf(1), one Re(2), two equivalent Re(1), and one Ag(1) atom. The Re(1)-Re(2) bond length is 1.22 Å. Both Re(1)-Re(1) bond lengths are 0.70 Å. The Re(1)-Ag(1) bond length is 2.78 Å. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to three equivalent Re(1) atoms. Ag(1) is bonded in a single-bond geometry to one Hf(1) and three equivalent Re(1) atoms.