data_[Na3Hf6In6P9S9O72]
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
  In  1.7800  1.5500  0.9400
  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 [8.8616]
_cell_length_b [8.8677]
_cell_length_c [23.3276]
_cell_angle_alpha [89.9682]
_cell_angle_beta [89.6568]
_cell_angle_gamma [60.1689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHf2In2P3(SO8)3]
_chemical_formula_sum '[Na3 Hf6 In6 P9 S9 O72]'
_cell_volume [1590.1945]
_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  0.3199  0.3418  0.3305  1
  Na  Na1  1  0.3461  0.3353  0.8340  1
  Na  Na2  1  0.6716  0.6762  0.1711  1
  Hf  Hf3  1  0.0016  0.9928  0.6492  1
  Hf  Hf4  1  0.0137  0.9931  0.3555  1
  Hf  Hf5  1  0.6657  0.6615  0.5161  1
  Hf  Hf6  1  0.6732  0.6601  0.0202  1
  Hf  Hf7  1  0.9918  0.0015  0.8560  1
  Hf  Hf8  1  0.9997  0.9993  0.1460  1
  In  In9  1  0.3236  0.3275  0.1860  1
  In  In10  1  0.3267  0.3384  0.4805  1
  In  In11  1  0.3394  0.3341  0.6879  1
  In  In12  1  0.3431  0.3244  0.9857  1
  In  In13  1  0.6579  0.6677  0.8101  1
  In  In14  1  0.6690  0.6666  0.3126  1
  P  P15  1  0.0021  0.7103  0.2503  1
  P  P16  1  0.0410  0.3331  0.0830  1
  P  P17  1  0.2852  0.7115  0.7513  1
  P  P18  1  0.2920  0.9974  0.2498  1
  P  P19  1  0.3793  0.6623  0.4154  1
  P  P20  1  0.6266  0.0387  0.0843  1
  P  P21  1  0.6607  0.3800  0.9150  1
  P  P22  1  0.7100  0.9992  0.7514  1
  P  P23  1  0.9574  0.3758  0.4147  1
  S  S24  1  0.0024  0.2855  0.7503  1
  S  S25  1  0.0383  0.6258  0.5841  1
  S  S26  1  0.3339  0.6269  0.0839  1
  S  S27  1  0.3343  0.0410  0.5837  1
  S  S28  1  0.3747  0.9596  0.9157  1
  S  S29  1  0.6281  0.3320  0.5830  1
  S  S30  1  0.6665  0.9596  0.4168  1
  S  S31  1  0.7110  0.2868  0.2502  1
  S  S32  1  0.9599  0.6621  0.9154  1
  O  O33  1  0.0143  0.8064  0.3044  1
  O  O34  1  0.0179  0.8018  0.5938  1
  O  O35  1  0.0180  0.1750  0.0945  1
  O  O36  1  0.0255  0.1774  0.8016  1
  O  O37  1  0.1091  0.3813  0.1358  1
  O  O38  1  0.1121  0.5158  0.6351  1
  O  O39  1  0.1349  0.5114  0.9230  1
  O  O40  1  0.1419  0.3478  0.4234  1
  O  O41  1  0.1476  0.3021  0.0280  1
  O  O42  1  0.1496  0.5544  0.5330  1
  O  O43  1  0.1619  0.2986  0.7451  1
  O  O44  1  0.1704  0.8064  0.8042  1
  O  O45  1  0.1708  0.5324  0.2472  1
  O  O46  1  0.1796  0.0201  0.5940  1
  O  O47  1  0.1797  0.0168  0.3042  1
  O  O48  1  0.1824  0.8017  0.0927  1
  O  O49  1  0.1929  0.8219  0.6967  1
  O  O50  1  0.1972  0.9837  0.1965  1
  O  O51  1  0.1990  0.8274  0.4095  1
  O  O52  1  0.2026  0.9711  0.9079  1
  O  O53  1  0.2943  0.5330  0.7469  1
  O  O54  1  0.2988  0.1506  0.5326  1
  O  O55  1  0.3013  0.5560  0.0315  1
  O  O56  1  0.3074  0.1629  0.2492  1
  O  O57  1  0.3479  0.1374  0.9216  1
  O  O58  1  0.3581  0.5020  0.4238  1
  O  O59  1  0.3685  0.1165  0.6351  1
  O  O60  1  0.3720  0.5170  0.1347  1
  O  O61  1  0.4579  0.8524  0.9672  1
  O  O62  1  0.4622  0.6979  0.7540  1
  O  O63  1  0.4674  0.6893  0.4699  1
  O  O64  1  0.4707  0.8302  0.2528  1
  O  O65  1  0.4832  0.8845  0.8640  1
  O  O66  1  0.4877  0.8664  0.5732  1
  O  O67  1  0.4894  0.6510  0.0747  1
  O  O68  1  0.4899  0.6329  0.3622  1
  O  O69  1  0.5014  0.3554  0.9221  1
  O  O70  1  0.5112  0.1146  0.1376  1
  O  O71  1  0.5135  0.1340  0.4255  1
  O  O72  1  0.5171  0.3708  0.6344  1
  O  O73  1  0.5297  0.1642  0.7467  1
  O  O74  1  0.5373  0.3031  0.2460  1
  O  O75  1  0.5542  0.2952  0.5323  1
  O  O76  1  0.5589  0.1460  0.0297  1
  O  O77  1  0.6328  0.8861  0.3654  1
  O  O78  1  0.6341  0.4887  0.8612  1
  O  O79  1  0.6474  0.8541  0.0732  1
  O  O80  1  0.6485  0.4872  0.5729  1
  O  O81  1  0.6861  0.4696  0.9685  1
  O  O82  1  0.6904  0.8492  0.4688  1
  O  O83  1  0.6980  0.4598  0.2522  1
  O  O84  1  0.7030  0.8327  0.7573  1
  O  O85  1  0.7966  0.1835  0.3022  1
  O  O86  1  0.8015  0.0265  0.8039  1
  O  O87  1  0.8035  0.1806  0.5936  1
  O  O88  1  0.8093  0.0125  0.0956  1
  O  O89  1  0.8160  0.2003  0.1981  1
  O  O90  1  0.8199  0.9844  0.6967  1
  O  O91  1  0.8242  0.9731  0.4104  1
  O  O92  1  0.8280  0.1999  0.9066  1
  O  O93  1  0.8364  0.6939  0.2528  1
  O  O94  1  0.8439  0.4681  0.4698  1
  O  O95  1  0.8467  0.4562  0.7547  1
  O  O96  1  0.8493  0.6904  0.9672  1
  O  O97  1  0.8536  0.4944  0.0731  1
  O  O98  1  0.8629  0.6498  0.5734  1
  O  O99  1  0.8799  0.4904  0.3625  1
  O  O100  1  0.8814  0.6357  0.8639  1
  O  O101  1  0.9657  0.1993  0.4077  1
  O  O102  1  0.9731  0.8230  0.9091  1
  O  O103  1  0.9836  0.1990  0.6979  1
  O  O104  1  0.9836  0.8206  0.1967  1
]