data_HfTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCu2
_chemical_formula_sum   'Hf1 Ti1 Cu2'
_cell_volume   63.64
_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  0.04  0.0  0.73  1.0
  Ti  Ti3  1  0.0  0.0  0.48  1.0
  Cu  Cu0  1  0.04  0.0  0.02  1.0
  Cu  Cu1  1  0.0  0.0  0.7  1.0

data_HfTiCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCu2
_chemical_formula_sum   'Hf1 Ti1 Cu2'
_cell_volume   63.64
_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  0.04  0.0  0.73  1.0
  Ti  Ti1  1  0.0  0.0  0.48  1.0
  Cu  Cu2  1  0.0  0.0  0.7  1.0
  Cu  Cu3  1  0.04  0.0  0.02  1.0

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