data_[Na3La6Sn6P9S9O72]
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
  Sn  1.9600  1.4500  0.8300
  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 [9.1123]
_cell_length_b [9.1158]
_cell_length_c [23.9077]
_cell_angle_alpha [89.8158]
_cell_angle_beta [89.5812]
_cell_angle_gamma [60.0619]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLa2Sn2P3(SO8)3]
_chemical_formula_sum '[Na3 La6 Sn6 P9 S9 O72]'
_cell_volume [1720.8738]
_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  0.3378  0.3525  0.1644  1
  Na  Na1  1  0.3474  0.3127  0.6709  1
  Na  Na2  1  0.6814  0.6718  0.8363  1
  La  La3  1  0.3226  0.3425  0.0106  1
  La  La4  1  0.3280  0.3239  0.8167  1
  La  La5  1  0.3364  0.3408  0.3140  1
  La  La6  1  0.3391  0.3253  0.5166  1
  La  La7  1  0.6685  0.6602  0.1959  1
  La  La8  1  0.6697  0.6668  0.6921  1
  Sn  Sn9  1  0.0033  0.9913  0.1442  1
  Sn  Sn10  1  0.6558  0.6770  0.9845  1
  Sn  Sn11  1  0.6597  0.6656  0.4897  1
  Sn  Sn12  1  0.9944  0.0146  0.6455  1
  Sn  Sn13  1  0.9945  0.9999  0.3510  1
  Sn  Sn14  1  0.9996  0.9993  0.8533  1
  P  P15  1  0.0033  0.2742  0.7510  1
  P  P16  1  0.0087  0.7223  0.2492  1
  P  P17  1  0.0103  0.6523  0.9161  1
  P  P18  1  0.3323  0.0145  0.9165  1
  P  P19  1  0.3625  0.9536  0.5847  1
  P  P20  1  0.3673  0.6783  0.0850  1
  P  P21  1  0.6785  0.3665  0.5839  1
  P  P22  1  0.7253  0.0057  0.7499  1
  P  P23  1  0.7270  0.2620  0.2481  1
  S  S24  1  0.0109  0.3357  0.4166  1
  S  S25  1  0.2677  0.0100  0.2500  1
  S  S26  1  0.2711  0.7223  0.7493  1
  S  S27  1  0.3333  0.6558  0.4169  1
  S  S28  1  0.6503  0.3369  0.9164  1
  S  S29  1  0.6528  0.0078  0.4169  1
  S  S30  1  0.6779  0.9578  0.0842  1
  S  S31  1  0.9550  0.3622  0.0839  1
  S  S32  1  0.9553  0.6839  0.5821  1
  O  O33  1  0.0000  0.1805  0.8045  1
  O  O34  1  0.0009  0.8155  0.3046  1
  O  O35  1  0.0176  0.1778  0.6957  1
  O  O36  1  0.0337  0.8035  0.1955  1
  O  O37  1  0.0861  0.5362  0.8651  1
  O  O38  1  0.0876  0.3688  0.3669  1
  O  O39  1  0.1213  0.2975  0.4655  1
  O  O40  1  0.1215  0.5781  0.9679  1
  O  O41  1  0.1268  0.5366  0.5736  1
  O  O42  1  0.1296  0.3333  0.0786  1
  O  O43  1  0.1627  0.2932  0.7499  1
  O  O44  1  0.1684  0.5435  0.2511  1
  O  O45  1  0.1696  0.0263  0.1988  1
  O  O46  1  0.1774  0.9923  0.9053  1
  O  O47  1  0.1783  0.8086  0.6973  1
  O  O48  1  0.1848  0.8290  0.4060  1
  O  O49  1  0.1860  0.9983  0.3031  1
  O  O50  1  0.1863  0.8139  0.8015  1
  O  O51  1  0.1899  0.9590  0.5913  1
  O  O52  1  0.1915  0.8467  0.0900  1
  O  O53  1  0.2829  0.1642  0.2522  1
  O  O54  1  0.2880  0.5525  0.7495  1
  O  O55  1  0.2933  0.5835  0.4657  1
  O  O56  1  0.3005  0.1250  0.9683  1
  O  O57  1  0.3318  0.1347  0.5759  1
  O  O58  1  0.3394  0.5260  0.0785  1
  O  O59  1  0.3693  0.5460  0.3673  1
  O  O60  1  0.3763  0.0874  0.8652  1
  O  O61  1  0.4333  0.8574  0.2489  1
  O  O62  1  0.4390  0.7095  0.7504  1
  O  O63  1  0.4471  0.8466  0.5293  1
  O  O64  1  0.4539  0.7009  0.0306  1
  O  O65  1  0.4743  0.6549  0.1362  1
  O  O66  1  0.4761  0.8761  0.6347  1
  O  O67  1  0.4861  0.6732  0.4270  1
  O  O68  1  0.4915  0.8328  0.9253  1
  O  O69  1  0.5236  0.3429  0.5756  1
  O  O70  1  0.5310  0.1298  0.0779  1
  O  O71  1  0.5406  0.3729  0.8674  1
  O  O72  1  0.5450  0.0827  0.3675  1
  O  O73  1  0.5503  0.1679  0.7497  1
  O  O74  1  0.5508  0.2755  0.2498  1
  O  O75  1  0.5771  0.3045  0.9668  1
  O  O76  1  0.5803  0.1196  0.4659  1
  O  O77  1  0.6494  0.4767  0.6344  1
  O  O78  1  0.6545  0.8788  0.1341  1
  O  O79  1  0.6714  0.4895  0.9257  1
  O  O80  1  0.6723  0.8371  0.4285  1
  O  O81  1  0.7024  0.8528  0.0325  1
  O  O82  1  0.7059  0.4491  0.5287  1
  O  O83  1  0.7104  0.8450  0.7517  1
  O  O84  1  0.7128  0.4347  0.2469  1
  O  O85  1  0.8153  0.1603  0.1943  1
  O  O86  1  0.8153  0.0085  0.6941  1
  O  O87  1  0.8212  0.1883  0.9073  1
  O  O88  1  0.8213  0.1821  0.3038  1
  O  O89  1  0.8236  0.9971  0.8034  1
  O  O90  1  0.8262  0.9857  0.4077  1
  O  O91  1  0.8308  0.6690  0.9279  1
  O  O92  1  0.8370  0.9683  0.0882  1
  O  O93  1  0.8404  0.4883  0.4274  1
  O  O94  1  0.8406  0.4472  0.7531  1
  O  O95  1  0.8410  0.1905  0.5884  1
  O  O96  1  0.8467  0.7151  0.2471  1
  O  O97  1  0.8486  0.7066  0.5305  1
  O  O98  1  0.8531  0.4452  0.0323  1
  O  O99  1  0.8789  0.4662  0.1337  1
  O  O100  1  0.8831  0.6501  0.6316  1
  O  O101  1  0.9631  0.1941  0.0895  1
  O  O102  1  0.9659  0.8400  0.5879  1
  O  O103  1  0.9840  0.8312  0.9052  1
  O  O104  1  0.9890  0.1844  0.4064  1
]