data_[La6Hf6Si3S15O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2449]
_cell_length_b [9.2911]
_cell_length_c [23.8861]
_cell_angle_alpha [89.8477]
_cell_angle_beta [89.9528]
_cell_angle_gamma [60.2193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Hf2SiS5O24]
_chemical_formula_sum '[La6 Hf6 Si3 S15 O72]'
_cell_volume [1780.7222]
_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
[
  La  La0  1  0.0006  0.9974  0.8634  1
  La  La1  1  0.0100  0.9976  0.3676  1
  La  La2  1  0.3328  0.3362  0.8023  1
  La  La3  1  0.6566  0.6623  0.6803  1
  La  La4  1  0.6765  0.6708  0.9879  1
  La  La5  1  0.6804  0.6641  0.1836  1
  Hf  Hf6  1  0.0063  0.9938  0.6380  1
  Hf  Hf7  1  0.3290  0.3377  0.0243  1
  Hf  Hf8  1  0.3321  0.3304  0.5226  1
  Hf  Hf9  1  0.3344  0.3251  0.3144  1
  Hf  Hf10  1  0.6469  0.6778  0.4787  1
  Hf  Hf11  1  0.9991  0.9936  0.1495  1
  Si  Si12  1  0.3543  0.0482  0.4192  1
  Si  Si13  1  0.3670  0.6660  0.5792  1
  Si  Si14  1  0.9781  0.6694  0.0842  1
  S  S15  1  0.0195  0.2788  0.2516  1
  S  S16  1  0.0494  0.5918  0.4195  1
  S  S17  1  0.0566  0.3322  0.9207  1
  S  S18  1  0.2736  0.0024  0.7446  1
  S  S19  1  0.2789  0.7035  0.2503  1
  S  S20  1  0.3370  0.6086  0.9212  1
  S  S21  1  0.3459  0.9833  0.0845  1
  S  S22  1  0.5957  0.3559  0.4192  1
  S  S23  1  0.6075  0.0570  0.9205  1
  S  S24  1  0.6697  0.9650  0.5790  1
  S  S25  1  0.6706  0.3465  0.0846  1
  S  S26  1  0.7010  0.0233  0.2514  1
  S  S27  1  0.7277  0.2728  0.7449  1
  S  S28  1  0.9654  0.3645  0.5797  1
  S  S29  1  0.9983  0.7265  0.7439  1
  O  O30  1  0.0015  0.8279  0.1028  1
  O  O31  1  0.0055  0.8237  0.6946  1
  O  O32  1  0.0305  0.7579  0.4136  1
  O  O33  1  0.0453  0.1738  0.2014  1
  O  O34  1  0.0512  0.1757  0.9213  1
  O  O35  1  0.1310  0.4940  0.3673  1
  O  O36  1  0.1324  0.3463  0.8678  1
  O  O37  1  0.1361  0.3337  0.5668  1
  O  O38  1  0.1551  0.5647  0.7435  1
  O  O39  1  0.1561  0.5115  0.4688  1
  O  O40  1  0.1607  0.3251  0.9695  1
  O  O41  1  0.1622  0.5126  0.0685  1
  O  O42  1  0.1675  0.7942  0.2008  1
  O  O43  1  0.1704  0.0092  0.6952  1
  O  O44  1  0.1744  0.2934  0.2600  1
  O  O45  1  0.1772  0.0108  0.0999  1
  O  O46  1  0.1799  0.7701  0.9220  1
  O  O47  1  0.1844  0.8336  0.5925  1
  O  O48  1  0.1922  0.0277  0.4133  1
  O  O49  1  0.1979  0.9877  0.7973  1
  O  O50  1  0.2071  0.8056  0.3007  1
  O  O51  1  0.2792  0.1588  0.7441  1
  O  O52  1  0.2848  0.5408  0.2577  1
  O  O53  1  0.3252  0.1491  0.0701  1
  O  O54  1  0.3309  0.5099  0.9698  1
  O  O55  1  0.3342  0.5164  0.5614  1
  O  O56  1  0.3357  0.1652  0.4716  1
  O  O57  1  0.3488  0.5212  0.8681  1
  O  O58  1  0.3734  0.1424  0.3620  1
  O  O59  1  0.4096  0.8727  0.0357  1
  O  O60  1  0.4414  0.8588  0.7400  1
  O  O61  1  0.4465  0.6764  0.2383  1
  O  O62  1  0.4603  0.9144  0.1323  1
  O  O63  1  0.4724  0.6999  0.5285  1
  O  O64  1  0.4803  0.6212  0.6347  1
  O  O65  1  0.4822  0.6302  0.9274  1
  O  O66  1  0.4933  0.3823  0.3673  1
  O  O67  1  0.5118  0.3352  0.4683  1
  O  O68  1  0.5134  0.1574  0.9696  1
  O  O69  1  0.5199  0.1372  0.8677  1
  O  O70  1  0.5220  0.8644  0.4306  1
  O  O71  1  0.5303  0.3161  0.0707  1
  O  O72  1  0.5318  0.1342  0.5656  1
  O  O73  1  0.5374  0.1829  0.2589  1
  O  O74  1  0.5621  0.2840  0.7445  1
  O  O75  1  0.6143  0.5059  0.4267  1
  O  O76  1  0.6214  0.4617  0.1321  1
  O  O77  1  0.6234  0.8916  0.9244  1
  O  O78  1  0.6263  0.9078  0.6302  1
  O  O79  1  0.6669  0.8869  0.2407  1
  O  O80  1  0.7057  0.8459  0.5324  1
  O  O81  1  0.7113  0.4382  0.7416  1
  O  O82  1  0.7139  0.4124  0.0353  1
  O  O83  1  0.7595  0.2068  0.4137  1
  O  O84  1  0.7729  0.0459  0.9212  1
  O  O85  1  0.7879  0.0455  0.2014  1
  O  O86  1  0.8040  0.9916  0.3012  1
  O  O87  1  0.8153  0.1934  0.7977  1
  O  O88  1  0.8162  0.1822  0.1001  1
  O  O89  1  0.8213  0.1727  0.6952  1
  O  O90  1  0.8217  0.9809  0.5886  1
  O  O91  1  0.8503  0.4469  0.5327  1
  O  O92  1  0.8525  0.7062  0.7381  1
  O  O93  1  0.8551  0.7162  0.0306  1
  O  O94  1  0.8766  0.4466  0.2432  1
  O  O95  1  0.8862  0.6019  0.4278  1
  O  O96  1  0.8886  0.4759  0.9260  1
  O  O97  1  0.8961  0.6235  0.1366  1
  O  O98  1  0.9081  0.4654  0.6307  1
  O  O99  1  0.9796  0.1981  0.5903  1
  O  O100  1  0.9858  0.8148  0.7968  1
  O  O101  1  0.9925  0.2023  0.3013  1
]