data_Hf2ZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   147.49
_cell_angle_beta   129.79
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrAg
_chemical_formula_sum   'Hf2 Zr1 Ag1'
_cell_volume   85.02
_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  0.0  0.0  0.09  1.0
  Hf  Hf2  1  0.0  0.51  0.55  1.0
  Zr  Zr3  1  0.0  0.0  0.02  1.0
  Ag  Ag0  1  0.66  0.0  0.53  1.0

data_Hf2ZrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.03
_cell_length_c   5.92
_cell_angle_alpha   115.1
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrAg
_chemical_formula_sum   'Hf2 Zr1 Ag1'
_cell_volume   85.02
_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  Hf0  1  0.0  0.09  0.09  1.0
  Hf  Hf1  1  0.49  0.04  0.04  1.0
  Zr  Zr2  1  0.0  0.02  0.02  1.0
  Ag  Ag3  1  0.0  0.53  0.88  1.0

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