data_[Na9Hf9Mg3P15S3O72]
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 [P1]
_cell_length_a [8.8481]
_cell_length_b [8.8567]
_cell_length_c [22.9051]
_cell_angle_alpha [89.9246]
_cell_angle_beta [89.9536]
_cell_angle_gamma [60.0535]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Hf3MgP5SO24]
_chemical_formula_sum '[Na9 Hf9 Mg3 P15 S3 O72]'
_cell_volume [1555.3235]
_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  0.0009  0.0149  0.9983  1
  Na  Na1  1  0.0322  0.6739  0.4078  1
  Na  Na2  1  0.3328  0.3498  0.8265  1
  Na  Na3  1  0.3355  0.3318  0.3241  1
  Na  Na4  1  0.3635  0.0091  0.7431  1
  Na  Na5  1  0.6578  0.6670  0.1676  1
  Na  Na6  1  0.6706  0.6523  0.6654  1
  Na  Na7  1  0.9784  0.6841  0.0871  1
  Na  Na8  1  0.9984  0.0230  0.4929  1
  Hf  Hf9  1  0.3355  0.3300  0.9805  1
  Hf  Hf10  1  0.3441  0.3208  0.4806  1
  Hf  Hf11  1  0.6589  0.6664  0.5194  1
  Hf  Hf12  1  0.6611  0.6672  0.0191  1
  Hf  Hf13  1  0.6702  0.6667  0.3138  1
  Hf  Hf14  1  0.6710  0.6618  0.8133  1
  Hf  Hf15  1  0.9964  0.0057  0.6464  1
  Hf  Hf16  1  0.9987  0.9995  0.1483  1
  Hf  Hf17  1  0.9988  0.9986  0.8531  1
  Mg  Mg18  1  0.0011  0.0011  0.3528  1
  Mg  Mg19  1  0.3280  0.3384  0.1840  1
  Mg  Mg20  1  0.3424  0.3347  0.6866  1
  P  P21  1  0.0026  0.2928  0.7496  1
  P  P22  1  0.0065  0.7012  0.2529  1
  P  P23  1  0.0442  0.3318  0.0846  1
  P  P24  1  0.2896  0.7050  0.7498  1
  P  P25  1  0.3343  0.0413  0.5874  1
  P  P26  1  0.3350  0.6205  0.0860  1
  P  P27  1  0.3706  0.6693  0.4156  1
  P  P28  1  0.3744  0.9598  0.9147  1
  P  P29  1  0.6204  0.0448  0.0863  1
  P  P30  1  0.6226  0.3334  0.5858  1
  P  P31  1  0.6664  0.3740  0.9167  1
  P  P32  1  0.6699  0.9566  0.4163  1
  P  P33  1  0.7060  0.0022  0.7499  1
  P  P34  1  0.9580  0.3712  0.4173  1
  P  P35  1  0.9599  0.6657  0.9184  1
  S  S36  1  0.0440  0.6219  0.5837  1
  S  S37  1  0.2904  0.0037  0.2517  1
  S  S38  1  0.7059  0.2897  0.2520  1
  O  O39  1  0.0181  0.7929  0.3075  1
  O  O40  1  0.0203  0.1705  0.0909  1
  O  O41  1  0.0235  0.1768  0.8035  1
  O  O42  1  0.0244  0.7992  0.5878  1
  O  O43  1  0.1201  0.3722  0.1373  1
  O  O44  1  0.1257  0.5164  0.6347  1
  O  O45  1  0.1350  0.3695  0.4243  1
  O  O46  1  0.1417  0.5019  0.9228  1
  O  O47  1  0.1435  0.5444  0.5284  1
  O  O48  1  0.1537  0.3052  0.0286  1
  O  O49  1  0.1640  0.5199  0.2458  1
  O  O50  1  0.1659  0.8063  0.0907  1
  O  O51  1  0.1665  0.3063  0.7443  1
  O  O52  1  0.1709  0.0179  0.5884  1
  O  O53  1  0.1809  0.8004  0.8047  1
  O  O54  1  0.1872  0.0213  0.3034  1
  O  O55  1  0.1886  0.8278  0.4114  1
  O  O56  1  0.1919  0.9782  0.9111  1
  O  O57  1  0.2020  0.8273  0.6964  1
  O  O58  1  0.2053  0.9814  0.1979  1
  O  O59  1  0.3010  0.5394  0.0306  1
  O  O60  1  0.3089  0.5267  0.7447  1
  O  O61  1  0.3119  0.1558  0.5325  1
  O  O62  1  0.3168  0.1529  0.2446  1
  O  O63  1  0.3513  0.5040  0.4232  1
  O  O64  1  0.3568  0.1188  0.6432  1
  O  O65  1  0.3578  0.1402  0.9221  1
  O  O66  1  0.3627  0.5143  0.1401  1
  O  O67  1  0.4639  0.6868  0.4704  1
  O  O68  1  0.4652  0.8375  0.2543  1
  O  O69  1  0.4671  0.8451  0.9683  1
  O  O70  1  0.4688  0.7007  0.7559  1
  O  O71  1  0.4809  0.8744  0.8589  1
  O  O72  1  0.4876  0.6407  0.3617  1
  O  O73  1  0.4903  0.6518  0.0761  1
  O  O74  1  0.4975  0.8582  0.5770  1
  O  O75  1  0.5021  0.1370  0.4221  1
  O  O76  1  0.5024  0.3569  0.9230  1
  O  O77  1  0.5131  0.1247  0.1401  1
  O  O78  1  0.5142  0.3620  0.6392  1
  O  O79  1  0.5228  0.1590  0.7468  1
  O  O80  1  0.5334  0.3086  0.2451  1
  O  O81  1  0.5350  0.3138  0.5293  1
  O  O82  1  0.5397  0.1520  0.0298  1
  O  O83  1  0.6413  0.8690  0.3619  1
  O  O84  1  0.6437  0.4855  0.8622  1
  O  O85  1  0.6527  0.4912  0.5766  1
  O  O86  1  0.6557  0.8540  0.0768  1
  O  O87  1  0.6891  0.8348  0.7556  1
  O  O88  1  0.6897  0.4681  0.2546  1
  O  O89  1  0.6898  0.4629  0.9710  1
  O  O90  1  0.6910  0.8413  0.4701  1
  O  O91  1  0.7946  0.1890  0.3037  1
  O  O92  1  0.8006  0.0171  0.8044  1
  O  O93  1  0.8068  0.1665  0.5879  1
  O  O94  1  0.8112  0.0167  0.0906  1
  O  O95  1  0.8156  0.2084  0.1982  1
  O  O96  1  0.8203  0.9758  0.6955  1
  O  O97  1  0.8303  0.1928  0.9111  1
  O  O98  1  0.8329  0.6903  0.2547  1
  O  O99  1  0.8330  0.9718  0.4111  1
  O  O100  1  0.8356  0.4732  0.7556  1
  O  O101  1  0.8461  0.4659  0.4714  1
  O  O102  1  0.8533  0.6876  0.9744  1
  O  O103  1  0.8595  0.4959  0.0748  1
  O  O104  1  0.8651  0.6459  0.5772  1
  O  O105  1  0.8658  0.6448  0.8650  1
  O  O106  1  0.8713  0.4942  0.3634  1
  O  O107  1  0.9742  0.2047  0.6952  1
  O  O108  1  0.9771  0.8297  0.9118  1
  O  O109  1  0.9802  0.1921  0.4101  1
  O  O110  1  0.9820  0.8169  0.1967  1
]