data_HfCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   136.91
_cell_angle_beta   131.57
_cell_angle_gamma   66.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Si
_chemical_formula_sum   'Hf1 Cu2 Si1'
_cell_volume   61.15
_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  0.14  1.0
  Cu  Cu0  1  0.82  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.03  0.28  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   3.64
_cell_length_b   4.06
_cell_length_c   4.95
_cell_angle_alpha   114.22
_cell_angle_beta   111.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Si
_chemical_formula_sum   'Hf1 Cu2 Si1'
_cell_volume   61.15
_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  0.14  0.14  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.85  0.03  1.0
  Cu  Cu3  1  0.97  0.25  0.25  1.0

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