data_[Na12Hf12Mg12P12S24O144]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.1448]
_cell_length_b [8.7548]
_cell_length_c [23.0507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaHfMgP(SO6)2]
_chemical_formula_sum '[Na12 Hf12 Mg12 P12 S24 O144]'
_cell_volume [3056.2653]
_cell_formula_units_Z [12]
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  4  0.0041  0.0072  0.4957  1
  Na  Na1  4  0.1640  0.4914  0.3289  1
  Na  Na2  4  0.3391  0.0003  0.6623  1
  Hf  Hf3  4  0.1634  0.4871  0.4804  1
  Hf  Hf4  4  0.3333  0.0004  0.3138  1
  Hf  Hf5  4  0.4998  0.4972  0.6472  1
  Mg  Mg6  4  0.0043  0.0106  0.3521  1
  Mg  Mg7  4  0.1591  0.4973  0.1852  1
  Mg  Mg8  4  0.3328  0.0013  0.0185  1
  P  P9  4  0.0026  0.2914  0.2518  1
  P  P10  4  0.0177  0.3573  0.5856  1
  P  P11  4  0.1875  0.1379  0.4186  1
  S  S12  4  0.1443  0.1493  0.7512  1
  S  S13  4  0.1694  0.2107  0.0841  1
  S  S14  4  0.3103  0.3520  0.5849  1
  S  S15  4  0.3345  0.2919  0.9180  1
  S  S16  4  0.3537  0.3591  0.2513  1
  S  S17  4  0.4776  0.1507  0.4177  1
  O  O18  4  0.0113  0.1778  0.5910  1
  O  O19  4  0.0122  0.1918  0.3044  1
  O  O20  4  0.0631  0.4228  0.6377  1
  O  O21  4  0.0679  0.4223  0.9230  1
  O  O22  4  0.0775  0.3827  0.5296  1
  O  O23  4  0.0827  0.3947  0.2438  1
  O  O24  4  0.0868  0.1132  0.0897  1
  O  O25  4  0.0911  0.1208  0.8025  1
  O  O26  4  0.0952  0.0724  0.4108  1
  O  O27  4  0.1045  0.0774  0.6980  1
  O  O28  4  0.1536  0.3053  0.0310  1
  O  O29  4  0.1579  0.3127  0.7429  1
  O  O30  4  0.1804  0.3196  0.4230  1
  O  O31  4  0.1810  0.3036  0.1358  1
  O  O32  4  0.2326  0.0762  0.4719  1
  O  O33  4  0.2335  0.0727  0.7564  1
  O  O34  4  0.2452  0.1094  0.0767  1
  O  O35  4  0.2460  0.1136  0.3629  1
  O  O36  4  0.2519  0.3862  0.9236  1
  O  O37  4  0.2585  0.3848  0.6365  1
  O  O38  4  0.2663  0.4253  0.2423  1
  O  O39  4  0.2715  0.4248  0.5315  1
  O  O40  4  0.3197  0.1955  0.8646  1
  O  O41  4  0.3218  0.1882  0.5767  1
  O  O42  4  0.3459  0.1870  0.2562  1
  O  O43  4  0.3473  0.1971  0.9691  1
  O  O44  4  0.3959  0.4199  0.3030  1
  O  O45  4  0.4003  0.4267  0.5895  1
  O  O46  4  0.4097  0.3812  0.1980  1
  O  O47  4  0.4104  0.3928  0.9097  1
  O  O48  4  0.4163  0.1070  0.7574  1
  O  O49  4  0.4257  0.1187  0.4692  1
  O  O50  4  0.4264  0.0744  0.0753  1
  O  O51  4  0.4388  0.0762  0.3645  1
  O  O52  4  0.4861  0.3101  0.6960  1
  O  O53  4  0.4877  0.3144  0.4085  1
]