data_[Na12La6Y6Si6S12O72]
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
  Y  1.2200  1.8000  1.0400
  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 [9.4444]
_cell_length_b [9.4470]
_cell_length_c [24.2809]
_cell_angle_alpha [89.6174]
_cell_angle_beta [89.4396]
_cell_angle_gamma [60.1606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2LaYSi(SO6)2]
_chemical_formula_sum '[Na12 La6 Y6 Si6 S12 O72]'
_cell_volume [1879.0686]
_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  0.0228  0.0236  0.0018  1
  Na  Na1  1  0.0265  0.0221  0.5022  1
  Na  Na2  1  0.0281  0.6539  0.5976  1
  Na  Na3  1  0.3195  0.3472  0.6669  1
  Na  Na4  1  0.3205  0.9873  0.9287  1
  Na  Na5  1  0.3514  0.3182  0.1687  1
  Na  Na6  1  0.3744  0.0026  0.2550  1
  Na  Na7  1  0.6535  0.7120  0.3365  1
  Na  Na8  1  0.6563  0.0284  0.0990  1
  Na  Na9  1  0.7143  0.6539  0.8350  1
  Na  Na10  1  0.9911  0.3166  0.4254  1
  Na  Na11  1  0.9967  0.3768  0.7486  1
  La  La12  1  0.0070  0.0012  0.1539  1
  La  La13  1  0.3109  0.3324  0.0188  1
  La  La14  1  0.3135  0.3569  0.8143  1
  La  La15  1  0.3302  0.3130  0.5164  1
  La  La16  1  0.6753  0.6531  0.9838  1
  La  La17  1  0.9910  0.9909  0.8468  1
  Y  Y18  1  0.0014  0.0039  0.6471  1
  Y  Y19  1  0.3550  0.3125  0.3188  1
  Y  Y20  1  0.6575  0.6703  0.4825  1
  Y  Y21  1  0.6621  0.6763  0.1863  1
  Y  Y22  1  0.6741  0.6659  0.6823  1
  Y  Y23  1  0.9906  0.9928  0.3488  1
  Si  Si24  1  0.0253  0.3256  0.9108  1
  Si  Si25  1  0.3274  0.0232  0.4120  1
  Si  Si26  1  0.3687  0.9637  0.0828  1
  Si  Si27  1  0.6936  0.0011  0.2464  1
  Si  Si28  1  0.9582  0.3697  0.5809  1
  Si  Si29  1  0.9956  0.6969  0.7420  1
  S  S30  1  0.0022  0.3054  0.2555  1
  S  S31  1  0.0336  0.6294  0.4164  1
  S  S32  1  0.3003  0.9968  0.7479  1
  S  S33  1  0.3033  0.6960  0.2531  1
  S  S34  1  0.3341  0.6419  0.9178  1
  S  S35  1  0.3665  0.6717  0.5847  1
  S  S36  1  0.6281  0.0354  0.9179  1
  S  S37  1  0.6388  0.3355  0.4157  1
  S  S38  1  0.6643  0.3636  0.0877  1
  S  S39  1  0.6761  0.9555  0.5833  1
  S  S40  1  0.7028  0.3016  0.7453  1
  S  S41  1  0.9624  0.6703  0.0869  1
  O  O42  1  0.0037  0.7913  0.6862  1
  O  O43  1  0.0048  0.7963  0.4081  1
  O  O44  1  0.0277  0.1499  0.9133  1
  O  O45  1  0.0377  0.1986  0.2062  1
  O  O46  1  0.1109  0.3382  0.8526  1
  O  O47  1  0.1234  0.5645  0.4687  1
  O  O48  1  0.1272  0.5203  0.3700  1
  O  O49  1  0.1311  0.5309  0.0881  1
  O  O50  1  0.1365  0.3689  0.5810  1
  O  O51  1  0.1458  0.3097  0.9626  1
  O  O52  1  0.1480  0.3266  0.2616  1
  O  O53  1  0.1542  0.0208  0.4082  1
  O  O54  1  0.1567  0.5083  0.7422  1
  O  O55  1  0.1823  0.9930  0.0862  1
  O  O56  1  0.1831  0.8051  0.9175  1
  O  O57  1  0.1849  0.0172  0.7030  1
  O  O58  1  0.1980  0.8184  0.5864  1
  O  O59  1  0.2132  0.7630  0.2014  1
  O  O60  1  0.2168  0.8099  0.2992  1
  O  O61  1  0.2327  0.9804  0.8014  1
  O  O62  1  0.2914  0.1505  0.4641  1
  O  O63  1  0.3125  0.1486  0.7479  1
  O  O64  1  0.3231  0.5334  0.2628  1
  O  O65  1  0.3339  0.5522  0.9675  1
  O  O66  1  0.3440  0.5497  0.8676  1
  O  O67  1  0.3461  0.5252  0.5825  1
  O  O68  1  0.3524  0.1108  0.3563  1
  O  O69  1  0.3698  0.1400  0.0855  1
  O  O70  1  0.4489  0.6849  0.5345  1
  O  O71  1  0.4548  0.8722  0.0244  1
  O  O72  1  0.4582  0.6651  0.6342  1
  O  O73  1  0.4612  0.8528  0.7391  1
  O  O74  1  0.4671  0.6849  0.2484  1
  O  O75  1  0.4747  0.6714  0.9167  1
  O  O76  1  0.4826  0.8589  0.1360  1
  O  O77  1  0.4916  0.8454  0.4211  1
  O  O78  1  0.5058  0.1623  0.2519  1
  O  O79  1  0.5134  0.3515  0.0888  1
  O  O80  1  0.5342  0.1308  0.8695  1
  O  O81  1  0.5369  0.3549  0.3673  1
  O  O82  1  0.5385  0.1246  0.5810  1
  O  O83  1  0.5409  0.3144  0.7474  1
  O  O84  1  0.5507  0.1241  0.9696  1
  O  O85  1  0.5627  0.3177  0.4663  1
  O  O86  1  0.6287  0.8770  0.9170  1
  O  O87  1  0.6552  0.8774  0.6332  1
  O  O88  1  0.6633  0.4799  0.4190  1
  O  O89  1  0.6638  0.8408  0.2481  1
  O  O90  1  0.6680  0.4563  0.1359  1
  O  O91  1  0.6752  0.4408  0.0359  1
  O  O92  1  0.6831  0.8614  0.5339  1
  O  O93  1  0.6852  0.4669  0.7401  1
  O  O94  1  0.7701  0.0143  0.1868  1
  O  O95  1  0.7954  0.2316  0.7968  1
  O  O96  1  0.7964  0.1994  0.6980  1
  O  O97  1  0.7975  0.0051  0.9164  1
  O  O98  1  0.8051  0.1890  0.4093  1
  O  O99  1  0.8069  0.1939  0.0878  1
  O  O100  1  0.8124  0.9898  0.2966  1
  O  O101  1  0.8339  0.9561  0.5857  1
  O  O102  1  0.8358  0.6681  0.7447  1
  O  O103  1  0.8449  0.4880  0.9152  1
  O  O104  1  0.8539  0.4647  0.2471  1
  O  O105  1  0.8582  0.4608  0.5243  1
  O  O106  1  0.8640  0.4835  0.6351  1
  O  O107  1  0.8725  0.6559  0.1350  1
  O  O108  1  0.8727  0.6327  0.4198  1
  O  O109  1  0.8805  0.6715  0.0354  1
  O  O110  1  0.9631  0.8268  0.0888  1
  O  O111  1  0.9829  0.2227  0.3045  1
  O  O112  1  0.9859  0.1840  0.5857  1
  O  O113  1  0.9916  0.7950  0.7979  1
]