data_Hf13Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   10.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf13Ag
_chemical_formula_sum   'Hf26 Ag2'
_cell_volume   718.83
_cell_formula_units_Z   2
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  0.51  0.11  0.63  1.0
  Hf  Hf3  1  0.71  0.11  0.63  1.0
  Hf  Hf4  1  0.51  0.11  0.59  1.0
  Hf  Hf5  1  0.71  0.11  0.59  1.0
  Hf  Hf6  1  0.11  0.63  0.71  1.0
  Hf  Hf7  1  0.11  0.63  0.51  1.0
  Hf  Hf8  1  0.11  0.59  0.71  1.0
  Hf  Hf9  1  0.11  0.59  0.51  1.0
  Hf  Hf10  1  0.59  0.71  0.11  1.0
  Hf  Hf11  1  0.59  0.51  0.11  1.0
  Hf  Hf12  1  0.63  0.71  0.11  1.0
  Hf  Hf13  1  0.63  0.51  0.11  1.0
  Hf  Hf14  1  0.11  0.71  0.7  1.0
  Hf  Hf15  1  0.11  0.51  0.7  1.0
  Hf  Hf16  1  0.11  0.71  0.52  1.0
  Hf  Hf17  1  0.11  0.51  0.52  1.0
  Hf  Hf18  1  0.7  0.11  0.51  1.0
  Hf  Hf19  1  0.7  0.11  0.71  1.0
  Hf  Hf20  1  0.52  0.11  0.51  1.0
  Hf  Hf21  1  0.52  0.11  0.71  1.0
  Hf  Hf22  1  0.51  0.52  0.11  1.0
  Hf  Hf23  1  0.71  0.52  0.11  1.0
  Hf  Hf24  1  0.51  0.7  0.11  1.0
  Hf  Hf25  1  0.71  0.7  0.11  1.0
  Hf  Hf26  1  0.11  0.11  0.11  1.0
  Hf  Hf27  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.55  0.55  0.55  1.0
  Ag  Ag1  1  0.66  0.66  0.66  1.0

data_Hf13Ag
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   24.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf13Ag
_chemical_formula_sum   'Hf78 Ag6'
_cell_volume   2156.48
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.0  0.59  0.89  1.0
  Hf  Hf1  9  0.02  0.45  0.87  1.0
  Hf  Hf2  9  0.04  0.48  0.85  1.0
  Hf  Hf3  9  0.06  0.54  0.83  1.0
  Hf  Hf4  9  0.08  0.34  0.23  1.0
  Hf  Hf5  9  0.12  0.76  0.25  1.0
  Hf  Hf6  9  0.15  0.78  0.26  1.0
  Hf  Hf7  9  0.19  0.39  0.28  1.0
  Hf  Hf8  3  0.0  0.0  -0.0  1.0
  Hf  Hf9  3  0.0  0.0  0.89  1.0
  Ag  Ag10  3  0.0  0.0  0.34  1.0
  Ag  Ag11  3  0.0  0.0  0.45  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Ag Ag
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Ag Ag 0 2 o o o 0 19 o o o 1 3 o o o 1 17 o o o 2 18 o o o 3 16 o o o 4 6 o o o 4 12 o o o 5 7 o o o 5 14 o o o 6 13 o o o 7 15 o o o 8 10 o o o 8 22 o o o 9 11 o o o 9 20 o o o 10 23 o o o 11 21 o o o 24 25 o o o 26 27 o o o 