data_LaHfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   4.81
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   32.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfCu2
_chemical_formula_sum   'La1 Hf1 Cu2'
_cell_volume   79.91
_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
  La  La3  1  0.75  0.0  0.97  1.0
  Hf  Hf2  1  0.82  0.0  0.45  1.0
  Cu  Cu0  1  0.04  0.0  0.49  1.0
  Cu  Cu1  1  0.88  0.0  0.36  1.0

data_LaHfCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.81
_cell_length_c   5.76
_cell_angle_alpha   109.58
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfCu2
_chemical_formula_sum   'La1 Hf1 Cu2'
_cell_volume   79.91
_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
  La  La0  1  0.0  0.97  0.75  1.0
  Hf  Hf1  1  0.0  0.45  0.82  1.0
  Cu  Cu2  1  0.0  0.36  0.88  1.0
  Cu  Cu3  1  0.0  0.49  0.04  1.0

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