data_HfCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.72
_cell_angle_alpha   103.21
_cell_angle_beta   103.21
_cell_angle_gamma   120.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Si
_chemical_formula_sum   'Hf1 Cu2 Si1'
_cell_volume   60.97
_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  0.69  0.0  0.0  1.0
  Cu  Cu0  1  0.72  0.34  0.21  1.0
  Cu  Cu1  1  0.72  0.66  0.21  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_HfCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.79
_cell_length_c   5.4
_cell_angle_alpha   115.48
_cell_angle_beta   103.21
_cell_angle_gamma   92.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Si
_chemical_formula_sum   'Hf1 Cu2 Si1'
_cell_volume   60.97
_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  0.0  0.69  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.55  0.34  0.07  1.0
  Cu  Cu3  1  0.86  0.66  0.38  1.0

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