data_[Na6Hf3Mg9S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [8.6842]
_cell_length_b [8.6842]
_cell_length_c [22.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Na2HfMg3(SO4)6]
_chemical_formula_sum '[Na6 Hf3 Mg9 S18 O72]'
_cell_volume [1495.6579]
_cell_formula_units_Z [3]
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  0.0000  0.0000  0.0068  1
  Na  Na1  1  0.0000  0.0000  0.5094  1
  Na  Na2  1  0.3333  0.6667  0.1780  1
  Na  Na3  1  0.3333  0.6667  0.6575  1
  Na  Na4  1  0.6667  0.3333  0.3375  1
  Na  Na5  1  0.6667  0.3333  0.8267  1
  Hf  Hf6  1  0.0000  0.0000  0.3542  1
  Hf  Hf7  1  0.0000  0.0000  0.8487  1
  Hf  Hf8  1  0.3333  0.6667  0.0217  1
  Mg  Mg9  1  0.0000  0.0000  0.1519  1
  Mg  Mg10  1  0.0000  0.0000  0.6437  1
  Mg  Mg11  1  0.3333  0.6667  0.3179  1
  Mg  Mg12  1  0.3333  0.6667  0.5204  1
  Mg  Mg13  1  0.3333  0.6667  0.8113  1
  Mg  Mg14  1  0.6667  0.3333  0.1879  1
  Mg  Mg15  1  0.6667  0.3333  0.4865  1
  Mg  Mg16  1  0.6667  0.3333  0.6773  1
  Mg  Mg17  1  0.6667  0.3333  0.9838  1
  S  S18  3  0.0019  0.2966  0.2482  1
  S  S19  3  0.0387  0.3766  0.9154  1
  S  S20  3  0.0402  0.6594  0.4166  1
  S  S21  3  0.2973  0.2965  0.7478  1
  S  S22  3  0.3727  0.0381  0.5834  1
  S  S23  3  0.3736  0.3259  0.0834  1
  O  O24  3  0.0212  0.8261  0.4089  1
  O  O25  3  0.0231  0.8152  0.6981  1
  O  O26  3  0.0242  0.1961  0.9120  1
  O  O27  3  0.0256  0.2128  0.1957  1
  O  O28  3  0.1211  0.6402  0.3628  1
  O  O29  3  0.1248  0.4814  0.8640  1
  O  O30  3  0.1379  0.6454  0.0760  1
  O  O31  3  0.1406  0.4948  0.5779  1
  O  O32  3  0.1490  0.6929  0.4685  1
  O  O33  3  0.1503  0.4601  0.9693  1
  O  O34  3  0.1590  0.6885  0.7571  1
  O  O35  3  0.1611  0.4725  0.2558  1
  O  O36  3  0.1931  0.1726  0.0888  1
  O  O37  3  0.1939  0.0206  0.5889  1
  O  O38  3  0.2044  0.0211  0.3012  1
  O  O39  3  0.2067  0.1836  0.8038  1
  O  O40  3  0.4548  0.3070  0.0296  1
  O  O41  3  0.4556  0.1461  0.5309  1
  O  O42  3  0.4702  0.1611  0.2447  1
  O  O43  3  0.4723  0.3096  0.7459  1
  O  O44  3  0.4778  0.1186  0.6371  1
  O  O45  3  0.4825  0.3592  0.1354  1
  O  O46  3  0.4931  0.1384  0.9235  1
  O  O47  3  0.4940  0.3536  0.4223  1
]