data_HfSiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72
_cell_length_b   9.72
_cell_length_c   9.72
_cell_angle_alpha   17.48
_cell_angle_beta   17.48
_cell_angle_gamma   17.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiAg2
_chemical_formula_sum   'Hf1 Si1 Ag2'
_cell_volume   72.38
_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  Hf2  1  0.0  0.0  0.36  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.38  1.0
  Ag  Ag1  1  0.0  0.0  0.34  1.0

data_HfSiAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.96
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   100.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSiAg2
_chemical_formula_sum   'Hf2 Si2 Ag4'
_cell_volume   144.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.64  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  2  -0.0  0.0  0.62  1.0
  Ag  Ag3  2  0.0  0.0  0.66  1.0

Hf Si Ag Ag
Hf Si Ag Ag 0 3 o o o 0 2 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 