data_NaHf3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf3Ag
_chemical_formula_sum   'Na1 Hf3 Ag1'
_cell_volume   120.29
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.47  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.47  1.0
  Hf  Hf3  1  0.47  0.0  0.0  1.0
  Ag  Ag4  1  0.47  0.47  0.47  1.0

data_NaHf3Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHf3Ag
_chemical_formula_sum   'Na3 Hf9 Ag3'
_cell_volume   360.88
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  9  0.18  0.35  0.82  1.0
  Ag  Ag2  3  0.0  0.0  0.47  1.0

Na Hf Hf Hf Ag
NaHf3Ag is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to six equivalent Hf(1) atoms to form NaHf6 octahedra that share corners with six equivalent Na(1)Hf6 octahedra and faces with eight equivalent Ag(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.31 Å) and three longer (2.63 Å) Na(1)-Hf(1) bond lengths. Hf(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and four equivalent Ag(1) atoms. There are a spread of Hf(1)-Ag(1) bond distances ranging from 3.27-3.71 Å. Ag(1) is bonded to twelve equivalent Hf(1) atoms to form AgHf12 cuboctahedra that share corners with twelve equivalent Ag(1)Hf12 cuboctahedra, faces with six equivalent Ag(1)Hf12 cuboctahedra, and faces with eight equivalent Na(1)Hf6 octahedra.