data_[Na12La6Sc6P12S6O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  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 [9.2266]
_cell_length_b [9.2368]
_cell_length_c [23.8684]
_cell_angle_alpha [89.4035]
_cell_angle_beta [89.4292]
_cell_angle_gamma [60.1369]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2LaScP2SO12]
_chemical_formula_sum '[Na12 La6 Sc6 P12 S6 O72]'
_cell_volume [1763.9578]
_cell_formula_units_Z [6]
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  0.0047  0.6297  0.7438  1
  Na  Na1  1  0.2973  0.6729  0.5830  1
  Na  Na2  1  0.3135  0.3241  0.1678  1
  Na  Na3  1  0.3293  0.3129  0.6652  1
  Na  Na4  1  0.3366  0.9575  0.4125  1
  Na  Na5  1  0.6241  0.0127  0.2528  1
  Na  Na6  1  0.6472  0.6586  0.8289  1
  Na  Na7  1  0.6583  0.6475  0.3343  1
  Na  Na8  1  0.6747  0.2959  0.0805  1
  Na  Na9  1  0.9594  0.3359  0.9102  1
  Na  Na10  1  0.9772  0.9948  0.4996  1
  Na  Na11  1  0.9896  0.9822  0.0001  1
  La  La12  1  0.0086  0.0054  0.1566  1
  La  La13  1  0.3309  0.3298  0.0155  1
  La  La14  1  0.6661  0.6627  0.1895  1
  La  La15  1  0.6714  0.6789  0.9793  1
  La  La16  1  0.6758  0.6711  0.4845  1
  La  La17  1  0.9978  0.9981  0.8411  1
  Sc  Sc18  1  0.0134  0.0016  0.6526  1
  Sc  Sc19  1  0.3359  0.3312  0.5172  1
  Sc  Sc20  1  0.3377  0.3462  0.8127  1
  Sc  Sc21  1  0.3410  0.3384  0.3197  1
  Sc  Sc22  1  0.6664  0.6674  0.6794  1
  Sc  Sc23  1  0.9965  0.0000  0.3539  1
  P  P24  1  0.0414  0.6260  0.9098  1
  P  P25  1  0.2973  0.0128  0.2604  1
  P  P26  1  0.3088  0.6957  0.7451  1
  P  P27  1  0.3227  0.6287  0.4174  1
  P  P28  1  0.3669  0.9680  0.5842  1
  P  P29  1  0.6219  0.0559  0.4153  1
  P  P30  1  0.6300  0.3353  0.9135  1
  P  P31  1  0.6696  0.9749  0.0879  1
  P  P32  1  0.6996  0.2909  0.2565  1
  P  P33  1  0.9663  0.3632  0.0821  1
  P  P34  1  0.9745  0.6687  0.5879  1
  P  P35  1  0.9987  0.3092  0.7479  1
  S  S36  1  0.0108  0.6976  0.2577  1
  S  S37  1  0.0542  0.3228  0.4151  1
  S  S38  1  0.3317  0.0424  0.9090  1
  S  S39  1  0.3631  0.6672  0.0831  1
  S  S40  1  0.6683  0.3628  0.5862  1
  S  S41  1  0.6943  0.9973  0.7444  1
  O  O42  1  0.0142  0.8040  0.9091  1
  O  O43  1  0.0200  0.1819  0.7016  1
  O  O44  1  0.0330  0.7604  0.2028  1
  O  O45  1  0.0433  0.1655  0.4121  1
  O  O46  1  0.1295  0.5432  0.9651  1
  O  O47  1  0.1377  0.3397  0.3649  1
  O  O48  1  0.1419  0.3423  0.0851  1
  O  O49  1  0.1426  0.5196  0.8583  1
  O  O50  1  0.1523  0.3061  0.4665  1
  O  O51  1  0.1528  0.5279  0.2650  1
  O  O52  1  0.1530  0.5111  0.5797  1
  O  O53  1  0.1584  0.3278  0.7518  1
  O  O54  1  0.1658  0.8087  0.4116  1
  O  O55  1  0.1752  0.0328  0.9079  1
  O  O56  1  0.1825  0.7877  0.6963  1
  O  O57  1  0.1923  0.9840  0.5973  1
  O  O58  1  0.1927  0.8127  0.0839  1
  O  O59  1  0.1992  0.9927  0.3103  1
  O  O60  1  0.2097  0.0274  0.2042  1
  O  O61  1  0.2410  0.7972  0.7992  1
  O  O62  1  0.3085  0.5437  0.4726  1
  O  O63  1  0.3140  0.5236  0.7525  1
  O  O64  1  0.3178  0.1695  0.2645  1
  O  O65  1  0.3230  0.1213  0.9638  1
  O  O66  1  0.3379  0.5201  0.3666  1
  O  O67  1  0.3379  0.1427  0.8619  1
  O  O68  1  0.3508  0.1423  0.5760  1
  O  O69  1  0.3585  0.5084  0.0844  1
  O  O70  1  0.4263  0.8626  0.5295  1
  O  O71  1  0.4481  0.6772  0.0319  1
  O  O72  1  0.4578  0.6610  0.1337  1
  O  O73  1  0.4776  0.8571  0.2596  1
  O  O74  1  0.4784  0.6539  0.4186  1
  O  O75  1  0.4807  0.8735  0.9072  1
  O  O76  1  0.4845  0.6701  0.7330  1
  O  O77  1  0.4908  0.8669  0.6318  1
  O  O78  1  0.5081  0.3580  0.5800  1
  O  O79  1  0.5165  0.1550  0.0876  1
  O  O80  1  0.5169  0.1377  0.3621  1
  O  O81  1  0.5185  0.3358  0.8649  1
  O  O82  1  0.5246  0.3067  0.2638  1
  O  O83  1  0.5280  0.1479  0.7515  1
  O  O84  1  0.5295  0.1617  0.4678  1
  O  O85  1  0.5602  0.3231  0.9716  1
  O  O86  1  0.6299  0.8827  0.4191  1
  O  O87  1  0.6390  0.4806  0.6328  1
  O  O88  1  0.6453  0.4957  0.9100  1
  O  O89  1  0.6596  0.8893  0.1428  1
  O  O90  1  0.6712  0.8770  0.0356  1
  O  O91  1  0.6788  0.8455  0.7350  1
  O  O92  1  0.6855  0.4639  0.2576  1
  O  O93  1  0.7017  0.4276  0.5336  1
  O  O94  1  0.7600  0.2036  0.1986  1
  O  O95  1  0.7873  0.0225  0.6982  1
  O  O96  1  0.7927  0.9573  0.7972  1
  O  O97  1  0.8003  0.0324  0.4105  1
  O  O98  1  0.8108  0.1943  0.5972  1
  O  O99  1  0.8108  0.1832  0.9103  1
  O  O100  1  0.8227  0.1776  0.3024  1
  O  O101  1  0.8285  0.9920  0.0854  1
  O  O102  1  0.8467  0.4870  0.7356  1
  O  O103  1  0.8494  0.6954  0.2576  1
  O  O104  1  0.8653  0.4669  0.1331  1
  O  O105  1  0.8695  0.6992  0.5345  1
  O  O106  1  0.8718  0.6265  0.9078  1
  O  O107  1  0.8724  0.4463  0.0268  1
  O  O108  1  0.8833  0.4691  0.4179  1
  O  O109  1  0.8842  0.6429  0.6391  1
  O  O110  1  0.9647  0.2513  0.8052  1
  O  O111  1  0.9731  0.1915  0.0835  1
  O  O112  1  0.9951  0.8123  0.3033  1
  O  O113  1  0.9991  0.8234  0.5963  1
]