data_LaHfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.72
_cell_angle_alpha   113.41
_cell_angle_beta   113.41
_cell_angle_gamma   58.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfCu2
_chemical_formula_sum   'La1 Hf1 Cu2'
_cell_volume   88.79
_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  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.65  0.0  0.55  1.0
  Cu  Cu0  1  0.26  0.0  0.05  1.0
  Cu  Cu1  1  0.05  0.0  0.05  1.0

data_LaHfCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.53
_cell_length_c   5.71
_cell_angle_alpha   66.75
_cell_angle_beta   67.28
_cell_angle_gamma   60.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfCu2
_chemical_formula_sum   'La1 Hf1 Cu2'
_cell_volume   88.79
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.11  0.55  1.0
  Cu  Cu2  1  0.0  0.0  0.05  1.0
  Cu  Cu3  1  0.0  0.21  0.05  1.0

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