data_Na3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   154.93
_cell_angle_beta   127.82
_cell_angle_gamma   58.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hf
_chemical_formula_sum   'Na3 Hf1'
_cell_volume   114.08
_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
  Na  Na1  1  0.0  0.08  0.13  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.52  0.0  0.97  1.0
  Hf  Hf0  1  0.0  0.0  0.1  1.0

data_Na3Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   6.16
_cell_length_c   7.0
_cell_angle_alpha   116.09
_cell_angle_beta   102.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hf
_chemical_formula_sum   'Na3 Hf1'
_cell_volume   114.08
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.0  0.97  0.45  1.0
  Na  Na2  1  0.92  0.05  0.05  1.0
  Hf  Hf3  1  0.0  0.1  0.1  1.0

Na Na Na Hf
Na Na Na Hf 0 3 o o o 0 1 o o o 0 2 - o - 1 2 - o - 2 2 o + + 2 3 + o + 