data_Na4Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   93.84
_cell_angle_beta   93.84
_cell_angle_gamma   150.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Hf
_chemical_formula_sum   'Na4 Hf1'
_cell_volume   132.37
_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  0.57  0.1  0.68  1.0
  Na  Na2  1  0.53  0.87  0.0  1.0
  Na  Na3  1  0.87  0.34  0.0  1.0
  Na  Na4  1  0.9  0.57  0.68  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0

data_Na4Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   86.16
_cell_angle_beta   75.01
_cell_angle_gamma   75.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Hf
_chemical_formula_sum   'Na4 Hf1'
_cell_volume   132.37
_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  0.1  0.47  0.32  1.0
  Na  Na1  1  0.34  0.53  0.0  1.0
  Na  Na2  1  0.57  0.33  0.32  1.0
  Na  Na3  1  0.87  0.67  -0.0  1.0
  Hf  Hf4  1  0.0  0.0  0.0  1.0

Na Na Na Na Hf
Na Na Na Na Hf 0 3 o o o 1 2 o + o 1 4 + + o 