data_HfAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.82
_cell_angle_alpha   106.3
_cell_angle_beta   106.3
_cell_angle_gamma   30.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAg
_chemical_formula_sum   'Hf3 Ag3'
_cell_volume   119.75
_cell_formula_units_Z   3
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  Hf3  1  0.14  0.0  0.39  1.0
  Hf  Hf4  1  0.25  0.0  0.86  1.0
  Hf  Hf5  1  0.51  0.0  0.97  1.0
  Ag  Ag0  1  0.1  0.0  0.14  1.0
  Ag  Ag1  1  0.92  0.0  0.66  1.0
  Ag  Ag2  1  0.62  0.0  0.47  1.0

data_HfAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.02
_cell_length_c   6.82
_cell_angle_alpha   106.3
_cell_angle_beta   90.0
_cell_angle_gamma   105.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAg
_chemical_formula_sum   'Hf3 Ag3'
_cell_volume   119.75
_cell_formula_units_Z   3
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  Hf0  1  0.0  0.49  0.03  1.0
  Hf  Hf1  1  0.0  0.75  0.14  1.0
  Hf  Hf2  1  0.0  0.86  0.61  1.0
  Ag  Ag3  1  0.0  0.08  0.34  1.0
  Ag  Ag4  1  0.0  0.38  0.53  1.0
  Ag  Ag5  1  0.0  0.9  0.86  1.0

Hf Hf Hf Ag Ag Ag
Hf Hf Hf Ag Ag Ag 0 3 o o o 1 2 o o o 1 4 - o o 4 5 o o o 