data_Hf2CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   5.4
_cell_angle_alpha   100.1
_cell_angle_beta   100.1
_cell_angle_gamma   35.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuAg
_chemical_formula_sum   'Hf2 Cu1 Ag1'
_cell_volume   76.23
_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  0.68  0.0  0.08  1.0
  Hf  Hf3  1  0.78  0.0  0.23  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.23  0.0  0.66  1.0

data_Hf2CuAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.96
_cell_length_c   5.4
_cell_angle_alpha   100.1
_cell_angle_beta   90.0
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuAg
_chemical_formula_sum   'Hf2 Cu1 Ag1'
_cell_volume   76.23
_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  0.22  0.77  1.0
  Hf  Hf1  1  0.0  0.32  0.92  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.77  0.34  1.0

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