data_LaHf5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf5
_chemical_formula_sum   'La1 Hf5'
_cell_volume   157.91
_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  La5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.54  0.68  0.39  1.0
  Hf  Hf1  1  0.09  0.78  0.0  1.0
  Hf  Hf2  1  0.46  0.68  0.39  1.0
  Hf  Hf3  1  0.09  0.0  0.39  1.0
  Hf  Hf4  1  0.0  0.57  0.0  1.0

data_LaHf5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.78
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf5
_chemical_formula_sum   'La1 Hf5'
_cell_volume   157.91
_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  0.0  0.0  1.0
  Hf  Hf1  1  -0.0  0.09  0.78  1.0
  Hf  Hf2  1  -0.0  -0.0  0.57  1.0
  Hf  Hf3  1  0.39  0.09  0.0  1.0
  Hf  Hf4  1  0.39  0.46  0.68  1.0
  Hf  Hf5  1  0.39  0.54  0.68  1.0

La Hf Hf Hf Hf Hf
La Hf Hf Hf Hf Hf 0 2 o - o 0 4 o o o 1 3 o o o 2 5 o o o 2 4 o + o 