data_[Na9Ca3Hf9P15S3O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  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 [8.9555]
_cell_length_b [8.9784]
_cell_length_c [23.1752]
_cell_angle_alpha [90.0750]
_cell_angle_beta [90.0107]
_cell_angle_gamma [119.8354]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3CaHf3P5SO24]
_chemical_formula_sum '[Na9 Ca3 Hf9 P15 S3 O72]'
_cell_volume [1616.4357]
_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  0.2913  0.3249  0.4100  1
  Na  Na1  1  0.3189  0.6521  0.8283  1
  Na  Na2  1  0.3322  0.6656  0.3259  1
  Na  Na3  1  0.3404  0.3197  0.0856  1
  Na  Na4  1  0.6247  0.9905  0.7448  1
  Na  Na5  1  0.6749  0.3329  0.1678  1
  Na  Na6  1  0.6771  0.3462  0.6661  1
  Na  Na7  1  0.9813  0.9808  0.4962  1
  Na  Na8  1  0.9859  0.9869  0.9990  1
  Ca  Ca9  1  0.3226  0.6611  0.6860  1
  Ca  Ca10  1  0.3341  0.6657  0.1809  1
  Ca  Ca11  1  0.9934  0.9935  0.3555  1
  Hf  Hf12  1  0.0031  0.0005  0.8556  1
  Hf  Hf13  1  0.0034  0.0020  0.1480  1
  Hf  Hf14  1  0.3350  0.6703  0.9808  1
  Hf  Hf15  1  0.3354  0.6806  0.4819  1
  Hf  Hf16  1  0.6632  0.3333  0.3152  1
  Hf  Hf17  1  0.6670  0.3383  0.8145  1
  Hf  Hf18  1  0.6714  0.3331  0.0152  1
  Hf  Hf19  1  0.6742  0.3328  0.5193  1
  Hf  Hf20  1  0.9977  0.9936  0.6480  1
  P  P21  1  0.0353  0.6694  0.5832  1
  P  P22  1  0.0354  0.3691  0.0823  1
  P  P23  1  0.2925  0.0082  0.7522  1
  P  P24  1  0.3006  0.2952  0.2528  1
  P  P25  1  0.3350  0.9661  0.0822  1
  P  P26  1  0.3753  0.3365  0.9176  1
  P  P27  1  0.3840  0.0435  0.4182  1
  P  P28  1  0.6336  0.6679  0.0811  1
  P  P29  1  0.6337  0.9651  0.5856  1
  P  P30  1  0.6577  0.6174  0.4197  1
  P  P31  1  0.6636  0.0388  0.9146  1
  P  P32  1  0.7172  0.7097  0.7523  1
  P  P33  1  0.9603  0.6245  0.9163  1
  P  P34  1  0.9631  0.3437  0.4175  1
  P  P35  1  0.9948  0.2830  0.7527  1
  S  S36  1  0.3315  0.3668  0.5811  1
  S  S37  1  0.7083  0.0086  0.2502  1
  S  S38  1  0.9919  0.7002  0.2504  1
  O  O39  1  0.0026  0.1845  0.8062  1
  O  O40  1  0.0058  0.7950  0.3024  1
  O  O41  1  0.0243  0.8372  0.5874  1
  O  O42  1  0.0267  0.1891  0.0887  1
  O  O43  1  0.0982  0.4697  0.1371  1
  O  O44  1  0.1003  0.6301  0.6374  1
  O  O45  1  0.1395  0.6414  0.9241  1
  O  O46  1  0.1414  0.6767  0.2448  1
  O  O47  1  0.1439  0.5091  0.4237  1
  O  O48  1  0.1511  0.4595  0.7516  1
  O  O49  1  0.1538  0.6913  0.5301  1
  O  O50  1  0.1617  0.4601  0.0307  1
  O  O51  1  0.1700  0.9870  0.0884  1
  O  O52  1  0.1738  0.1944  0.5863  1
  O  O53  1  0.1847  0.9961  0.8057  1
  O  O54  1  0.1955  0.1752  0.9111  1
  O  O55  1  0.2006  0.1794  0.1974  1
  O  O56  1  0.2028  0.0243  0.6968  1
  O  O57  1  0.2038  0.2107  0.3077  1
  O  O58  1  0.2091  0.0318  0.4171  1
  O  O59  1  0.3069  0.8473  0.0294  1
  O  O60  1  0.3081  0.4516  0.5288  1
  O  O61  1  0.3214  0.8549  0.7515  1
  O  O62  1  0.3285  0.4756  0.2471  1
  O  O63  1  0.3574  0.4984  0.9239  1
  O  O64  1  0.3638  0.4701  0.6327  1
  O  O65  1  0.3707  0.8644  0.4235  1
  O  O66  1  0.3737  0.9037  0.1368  1
  O  O67  1  0.4587  0.3114  0.9721  1
  O  O68  1  0.4732  0.1758  0.7568  1
  O  O69  1  0.4808  0.1539  0.4707  1
  O  O70  1  0.4808  0.3386  0.5730  1
  O  O71  1  0.4810  0.3011  0.2540  1
  O  O72  1  0.4839  0.1532  0.0699  1
  O  O73  1  0.4849  0.6212  0.4251  1
  O  O74  1  0.4914  0.3594  0.8648  1
  O  O75  1  0.4923  0.1309  0.3628  1
  O  O76  1  0.5016  0.8605  0.9232  1
  O  O77  1  0.5200  0.6154  0.1340  1
  O  O78  1  0.5329  0.8644  0.2445  1
  O  O79  1  0.5334  0.8426  0.5337  1
  O  O80  1  0.5379  0.9009  0.6422  1
  O  O81  1  0.5412  0.6968  0.0287  1
  O  O82  1  0.5428  0.6999  0.7501  1
  O  O83  1  0.6333  0.5055  0.3642  1
  O  O84  1  0.6397  0.1236  0.8596  1
  O  O85  1  0.6576  0.5104  0.0681  1
  O  O86  1  0.6587  0.1465  0.5736  1
  O  O87  1  0.6675  0.5178  0.4719  1
  O  O88  1  0.6884  0.1550  0.9668  1
  O  O89  1  0.7023  0.5304  0.7573  1
  O  O90  1  0.7049  0.1751  0.2523  1
  O  O91  1  0.7866  0.9894  0.3021  1
  O  O92  1  0.8125  0.7944  0.4184  1
  O  O93  1  0.8131  0.8303  0.0896  1
  O  O94  1  0.8149  0.8204  0.8052  1
  O  O95  1  0.8152  0.0223  0.1976  1
  O  O96  1  0.8159  0.9824  0.5880  1
  O  O97  1  0.8215  0.2881  0.7572  1
  O  O98  1  0.8247  0.7967  0.6966  1
  O  O99  1  0.8253  0.0191  0.9105  1
  O  O100  1  0.8294  0.5272  0.2524  1
  O  O101  1  0.8466  0.5376  0.9692  1
  O  O102  1  0.8500  0.5185  0.5720  1
  O  O103  1  0.8517  0.3341  0.0690  1
  O  O104  1  0.8538  0.3292  0.4708  1
  O  O105  1  0.8725  0.5121  0.8625  1
  O  O106  1  0.8728  0.3611  0.3626  1
  O  O107  1  0.9707  0.1710  0.6978  1
  O  O108  1  0.9727  0.7902  0.1979  1
  O  O109  1  0.9792  0.8047  0.9108  1
  O  O110  1  0.9903  0.1894  0.4172  1
]