data_[Na12Ca6Y6Si3S15O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  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 [9.2854]
_cell_length_b [9.3015]
_cell_length_c [23.7366]
_cell_angle_alpha [89.8152]
_cell_angle_beta [89.9694]
_cell_angle_gamma [60.0727]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Ca2Y2SiS5O24]
_chemical_formula_sum '[Na12 Ca6 Y6 Si3 S15 O72]'
_cell_volume [1776.7139]
_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  0.0037  0.3168  0.9249  1
  Na  Na1  1  0.0237  0.9719  0.4968  1
  Na  Na2  1  0.0309  0.9825  0.9949  1
  Na  Na3  1  0.3026  0.6613  0.5734  1
  Na  Na4  1  0.3327  0.3337  0.6715  1
  Na  Na5  1  0.3386  0.3340  0.1549  1
  Na  Na6  1  0.3632  0.0037  0.7645  1
  Na  Na7  1  0.3742  0.6250  0.2488  1
  Na  Na8  1  0.6399  0.0149  0.2390  1
  Na  Na9  1  0.6467  0.6920  0.8401  1
  Na  Na10  1  0.6674  0.6369  0.3314  1
  Na  Na11  1  0.6757  0.3446  0.4057  1
  Ca  Ca12  1  0.3284  0.3371  0.5161  1
  Ca  Ca13  1  0.3392  0.3217  0.0126  1
  Ca  Ca14  1  0.3406  0.3296  0.8212  1
  Ca  Ca15  1  0.6758  0.6476  0.1825  1
  Ca  Ca16  1  0.6774  0.6606  0.6855  1
  Ca  Ca17  1  0.9891  0.0064  0.6489  1
  Y  Y18  1  0.0065  0.9994  0.3522  1
  Y  Y19  1  0.3318  0.3411  0.3193  1
  Y  Y20  1  0.6481  0.6831  0.9834  1
  Y  Y21  1  0.6629  0.6721  0.4819  1
  Y  Y22  1  0.9871  0.0187  0.1476  1
  Y  Y23  1  0.9999  0.9934  0.8503  1
  Si  Si24  1  0.3295  0.0301  0.9110  1
  Si  Si25  1  0.3341  0.6406  0.4202  1
  Si  Si26  1  0.6971  0.3003  0.2558  1
  S  S27  1  0.0032  0.2964  0.7509  1
  S  S28  1  0.0293  0.3336  0.4176  1
  S  S29  1  0.0308  0.6317  0.9179  1
  S  S30  1  0.2990  0.7014  0.7461  1
  S  S31  1  0.3009  0.9994  0.2486  1
  S  S32  1  0.3584  0.6671  0.0873  1
  S  S33  1  0.3674  0.9630  0.5860  1
  S  S34  1  0.6323  0.0346  0.4159  1
  S  S35  1  0.6414  0.3355  0.9175  1
  S  S36  1  0.6659  0.3702  0.5818  1
  S  S37  1  0.6666  0.9674  0.0878  1
  S  S38  1  0.6920  0.0030  0.7488  1
  S  S39  1  0.9706  0.6666  0.5833  1
  S  S40  1  0.9719  0.3653  0.0807  1
  S  S41  1  1.0000  0.7091  0.2495  1
  O  O42  1  0.0165  0.1934  0.7014  1
  O  O43  1  0.0316  0.7855  0.1994  1
  O  O44  1  0.1094  0.5327  0.8671  1
  O  O45  1  0.1120  0.3431  0.3653  1
  O  O46  1  0.1283  0.3123  0.4678  1
  O  O47  1  0.1330  0.5613  0.9686  1
  O  O48  1  0.1394  0.3458  0.0805  1
  O  O49  1  0.1401  0.5165  0.5831  1
  O  O50  1  0.1470  0.5395  0.2551  1
  O  O51  1  0.1578  0.3077  0.7524  1
  O  O52  1  0.1592  0.0105  0.9107  1
  O  O53  1  0.1739  0.8279  0.4136  1
  O  O54  1  0.1914  0.8211  0.0870  1
  O  O55  1  0.2011  0.8097  0.7945  1
  O  O56  1  0.2021  0.0154  0.1977  1
  O  O57  1  0.2053  0.9645  0.5847  1
  O  O58  1  0.2091  0.7764  0.6927  1
  O  O59  1  0.2203  0.9741  0.2989  1
  O  O60  1  0.2915  0.1638  0.9608  1
  O  O61  1  0.3170  0.1497  0.2540  1
  O  O62  1  0.3184  0.5570  0.4782  1
  O  O63  1  0.3241  0.5327  0.7521  1
  O  O64  1  0.3410  0.5185  0.0823  1
  O  O65  1  0.3424  0.1316  0.5801  1
  O  O66  1  0.3530  0.0987  0.8505  1
  O  O67  1  0.3568  0.5210  0.3645  1
  O  O68  1  0.4465  0.6564  0.1410  1
  O  O69  1  0.4528  0.6806  0.0387  1
  O  O70  1  0.4592  0.8856  0.6384  1
  O  O71  1  0.4606  0.7004  0.7475  1
  O  O72  1  0.4631  0.8563  0.5366  1
  O  O73  1  0.4705  0.8516  0.2451  1
  O  O74  1  0.4922  0.8427  0.9210  1
  O  O75  1  0.5098  0.3132  0.2540  1
  O  O76  1  0.5106  0.3601  0.5804  1
  O  O77  1  0.5130  0.6433  0.4187  1
  O  O78  1  0.5198  0.1352  0.0835  1
  O  O79  1  0.5235  0.1543  0.7492  1
  O  O80  1  0.5359  0.1065  0.3628  1
  O  O81  1  0.5412  0.3649  0.8665  1
  O  O82  1  0.5436  0.1388  0.4643  1
  O  O83  1  0.5620  0.3189  0.9686  1
  O  O84  1  0.6524  0.4743  0.6306  1
  O  O85  1  0.6575  0.8902  0.1417  1
  O  O86  1  0.6610  0.8636  0.4209  1
  O  O87  1  0.6668  0.4884  0.2506  1
  O  O88  1  0.6688  0.8547  0.7500  1
  O  O89  1  0.6764  0.8626  0.0393  1
  O  O90  1  0.6775  0.4759  0.9231  1
  O  O91  1  0.6788  0.4523  0.5288  1
  O  O92  1  0.7796  0.0065  0.6976  1
  O  O93  1  0.7880  0.9951  0.7999  1
  O  O94  1  0.7913  0.2155  0.3152  1
  O  O95  1  0.7964  0.0273  0.4128  1
  O  O96  1  0.7975  0.1720  0.2034  1
  O  O97  1  0.8091  0.1822  0.9121  1
  O  O98  1  0.8137  0.2028  0.5841  1
  O  O99  1  0.8220  0.9784  0.0866  1
  O  O100  1  0.8443  0.7041  0.2446  1
  O  O101  1  0.8546  0.4632  0.7486  1
  O  O102  1  0.8622  0.4875  0.4197  1
  O  O103  1  0.8673  0.6353  0.9242  1
  O  O104  1  0.8755  0.6735  0.5318  1
  O  O105  1  0.8773  0.4467  0.0284  1
  O  O106  1  0.8821  0.4605  0.1310  1
  O  O107  1  0.8833  0.6626  0.6342  1
  O  O108  1  0.9847  0.8085  0.3003  1
  O  O109  1  0.9867  0.1962  0.0830  1
  O  O110  1  0.9907  0.2123  0.8032  1
  O  O111  1  0.9937  0.8154  0.5819  1
  O  O112  1  0.9945  0.8062  0.9111  1
  O  O113  1  0.9969  0.1916  0.4146  1
]