data_[Hf6Sc6Si3S15O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  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 [8.9006]
_cell_length_b [8.9130]
_cell_length_c [22.9737]
_cell_angle_alpha [90.1272]
_cell_angle_beta [90.0404]
_cell_angle_gamma [119.9211]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf2Sc2SiS5O24]
_chemical_formula_sum '[Hf6 Sc6 Si3 S15 O72]'
_cell_volume [1579.5974]
_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
[
  Hf  Hf0  1  0.3511  0.6761  0.5231  1
  Hf  Hf1  1  0.6646  0.3234  0.6879  1
  Hf  Hf2  1  0.6703  0.3321  0.4774  1
  Hf  Hf3  1  0.6729  0.3398  0.9771  1
  Hf  Hf4  1  0.9931  0.9937  0.3565  1
  Hf  Hf5  1  0.9994  0.9929  0.8566  1
  Sc  Sc6  1  0.0012  0.9996  0.1448  1
  Sc  Sc7  1  0.3204  0.6635  0.8135  1
  Sc  Sc8  1  0.3231  0.6707  0.0206  1
  Sc  Sc9  1  0.3433  0.6620  0.3127  1
  Sc  Sc10  1  0.6656  0.3337  0.1889  1
  Sc  Sc11  1  0.9907  0.9993  0.6423  1
  Si  Si12  1  0.0467  0.6662  0.9167  1
  Si  Si13  1  0.6213  0.6628  0.4159  1
  Si  Si14  1  0.6690  0.0457  0.5828  1
  S  S15  1  0.0013  0.7113  0.2494  1
  S  S16  1  0.0021  0.2895  0.7497  1
  S  S17  1  0.0465  0.3793  0.4160  1
  S  S18  1  0.2878  0.9997  0.7494  1
  S  S19  1  0.2880  0.2878  0.2493  1
  S  S20  1  0.3326  0.9541  0.4160  1
  S  S21  1  0.3330  0.3783  0.9167  1
  S  S22  1  0.3777  0.3315  0.5836  1
  S  S23  1  0.3786  0.0453  0.0840  1
  S  S24  1  0.6215  0.9551  0.9168  1
  S  S25  1  0.6653  0.6221  0.0840  1
  S  S26  1  0.7091  0.7108  0.7497  1
  S  S27  1  0.7113  0.0007  0.2491  1
  S  S28  1  0.9549  0.6211  0.5836  1
  S  S29  1  0.9552  0.3326  0.0842  1
  O  O30  1  0.0214  0.8337  0.9052  1
  O  O31  1  0.0262  0.8209  0.1979  1
  O  O32  1  0.0268  0.2049  0.4066  1
  O  O33  1  0.0275  0.2079  0.6981  1
  O  O34  1  0.1213  0.4857  0.3641  1
  O  O35  1  0.1246  0.6344  0.5743  1
  O  O36  1  0.1275  0.4839  0.0753  1
  O  O37  1  0.1334  0.6348  0.8596  1
  O  O38  1  0.1507  0.4561  0.4689  1
  O  O39  1  0.1531  0.6928  0.2590  1
  O  O40  1  0.1550  0.4615  0.7577  1
  O  O41  1  0.1656  0.6984  0.9737  1
  O  O42  1  0.1784  0.2040  0.1974  1
  O  O43  1  0.1786  0.2040  0.9063  1
  O  O44  1  0.1800  0.9779  0.4070  1
  O  O45  1  0.1819  0.9736  0.6979  1
  O  O46  1  0.2052  0.0263  0.0925  1
  O  O47  1  0.2065  0.0295  0.8019  1
  O  O48  1  0.2074  0.1792  0.3016  1
  O  O49  1  0.2086  0.1785  0.5924  1
  O  O50  1  0.2991  0.8454  0.4685  1
  O  O51  1  0.3039  0.4588  0.2569  1
  O  O52  1  0.3043  0.4545  0.9690  1
  O  O53  1  0.3141  0.8518  0.7587  1
  O  O54  1  0.3558  0.4844  0.5753  1
  O  O55  1  0.3609  0.8769  0.3641  1
  O  O56  1  0.3628  0.8744  0.0762  1
  O  O57  1  0.3669  0.4846  0.8644  1
  O  O58  1  0.4595  0.1540  0.0317  1
  O  O59  1  0.4611  0.3072  0.5316  1
  O  O60  1  0.4615  0.3069  0.2407  1
  O  O61  1  0.4616  0.1595  0.7426  1
  O  O62  1  0.4842  0.3521  0.9268  1
  O  O63  1  0.4848  0.1282  0.4257  1
  O  O64  1  0.4882  0.1291  0.1358  1
  O  O65  1  0.4901  0.3654  0.6360  1
  O  O66  1  0.4940  0.8581  0.5755  1
  O  O67  1  0.5017  0.6367  0.3596  1
  O  O68  1  0.5135  0.6406  0.0741  1
  O  O69  1  0.5168  0.8792  0.8643  1
  O  O70  1  0.5305  0.6965  0.4725  1
  O  O71  1  0.5383  0.6911  0.7599  1
  O  O72  1  0.5391  0.8495  0.2578  1
  O  O73  1  0.5491  0.8484  0.9689  1
  O  O74  1  0.6383  0.1399  0.6398  1
  O  O75  1  0.6403  0.5124  0.1354  1
  O  O76  1  0.6415  0.1294  0.9270  1
  O  O77  1  0.6457  0.4980  0.4282  1
  O  O78  1  0.6937  0.5375  0.0316  1
  O  O79  1  0.6939  0.5383  0.7414  1
  O  O80  1  0.6946  0.1671  0.5272  1
  O  O81  1  0.6951  0.1564  0.2410  1
  O  O82  1  0.7923  0.8186  0.6984  1
  O  O83  1  0.7943  0.9729  0.1976  1
  O  O84  1  0.7989  0.9812  0.9066  1
  O  O85  1  0.8118  0.8348  0.4051  1
  O  O86  1  0.8221  0.7937  0.0922  1
  O  O87  1  0.8222  0.7951  0.8021  1
  O  O88  1  0.8235  0.0295  0.3014  1
  O  O89  1  0.8350  0.0235  0.5939  1
  O  O90  1  0.8433  0.3040  0.0319  1
  O  O91  1  0.8442  0.5408  0.5315  1
  O  O92  1  0.8446  0.5398  0.2410  1
  O  O93  1  0.8469  0.3111  0.7416  1
  O  O94  1  0.8538  0.4993  0.9282  1
  O  O95  1  0.8706  0.5117  0.6359  1
  O  O96  1  0.8709  0.3564  0.4246  1
  O  O97  1  0.8725  0.3606  0.1356  1
  O  O98  1  0.9709  0.1804  0.8020  1
  O  O99  1  0.9717  0.1769  0.0922  1
  O  O100  1  0.9729  0.7959  0.3017  1
  O  O101  1  0.9757  0.7928  0.5924  1
]