data_Na3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hf
_chemical_formula_sum   'Na12 Hf4'
_cell_volume   455.33
_cell_formula_units_Z   4
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  Na4  1  0.39  0.0  0.0  1.0
  Na  Na5  1  0.39  0.0  0.72  1.0
  Na  Na6  1  0.31  0.93  0.0  1.0
  Na  Na7  1  0.69  0.93  0.0  1.0
  Na  Na8  1  0.69  0.93  0.72  1.0
  Na  Na9  1  0.31  0.93  0.72  1.0
  Na  Na10  1  0.39  0.9  0.86  1.0
  Na  Na11  1  0.0  0.97  0.59  1.0
  Na  Na12  1  0.71  0.99  0.86  1.0
  Na  Na13  1  0.07  0.99  0.86  1.0
  Na  Na14  1  0.32  0.88  0.59  1.0
  Na  Na15  1  0.68  0.88  0.59  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.72  1.0
  Hf  Hf2  1  0.0  0.91  0.86  1.0
  Hf  Hf3  1  0.39  0.96  0.59  1.0

data_Na3Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hf
_chemical_formula_sum   'Na12 Hf4'
_cell_volume   455.33
_cell_formula_units_Z   4
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  0.97  0.59  1.0
  Na  Na1  1  0.07  0.99  0.86  1.0
  Na  Na2  1  0.31  0.93  -0.0  1.0
  Na  Na3  1  0.31  0.93  0.72  1.0
  Na  Na4  1  0.32  0.88  0.59  1.0
  Na  Na5  1  0.39  0.0  0.0  1.0
  Na  Na6  1  0.39  0.0  0.72  1.0
  Na  Na7  1  0.39  0.9  0.86  1.0
  Na  Na8  1  0.68  0.88  0.59  1.0
  Na  Na9  1  0.69  0.93  -0.0  1.0
  Na  Na10  1  0.69  0.93  0.72  1.0
  Na  Na11  1  0.71  0.99  0.86  1.0
  Hf  Hf12  1  0.0  0.0  0.0  1.0
  Hf  Hf13  1  0.0  0.0  0.72  1.0
  Hf  Hf14  1  0.0  0.91  0.86  1.0
  Hf  Hf15  1  0.39  0.96  0.59  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Hf Hf Hf Hf