data_[Na12Ca3Ti9Si9S9O72]
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
  Ti  1.5400  1.4000  0.8517
  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 [8.9810]
_cell_length_b [8.9912]
_cell_length_c [22.5461]
_cell_angle_alpha [89.1256]
_cell_angle_beta [89.2158]
_cell_angle_gamma [60.0819]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4CaTi3Si3(SO8)3]
_chemical_formula_sum '[Na12 Ca3 Ti9 Si9 S9 O72]'
_cell_volume [1577.7619]
_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  0.0068  0.3585  0.2398  1
  Na  Na1  1  0.0083  0.9943  0.0015  1
  Na  Na2  1  0.0097  0.6151  0.7557  1
  Na  Na3  1  0.0194  0.9917  0.4983  1
  Na  Na4  1  0.3170  0.3531  0.3245  1
  Na  Na5  1  0.3365  0.3443  0.8353  1
  Na  Na6  1  0.3474  0.6306  0.2502  1
  Na  Na7  1  0.3631  0.0084  0.7564  1
  Na  Na8  1  0.6393  0.0124  0.2495  1
  Na  Na9  1  0.6641  0.6456  0.6705  1
  Na  Na10  1  0.6756  0.2923  0.4076  1
  Na  Na11  1  0.6827  0.6538  0.1587  1
  Ca  Ca12  1  0.0105  0.9906  0.3582  1
  Ca  Ca13  1  0.3206  0.3427  0.1716  1
  Ca  Ca14  1  0.3341  0.3391  0.6846  1
  Ti  Ti15  1  0.0114  0.0109  0.6533  1
  Ti  Ti16  1  0.0277  0.9861  0.8595  1
  Ti  Ti17  1  0.3026  0.3322  0.9778  1
  Ti  Ti18  1  0.3171  0.3482  0.4756  1
  Ti  Ti19  1  0.6648  0.6591  0.5158  1
  Ti  Ti20  1  0.6688  0.6585  0.8176  1
  Ti  Ti21  1  0.6728  0.6707  0.0150  1
  Ti  Ti22  1  0.6860  0.6391  0.3119  1
  Ti  Ti23  1  0.9786  0.0146  0.1488  1
  Si  Si24  1  0.0173  0.3323  0.0838  1
  Si  Si25  1  0.2966  0.7131  0.7536  1
  Si  Si26  1  0.3822  0.6630  0.4184  1
  Si  Si27  1  0.3853  0.9558  0.9165  1
  Si  Si28  1  0.7013  0.2957  0.2541  1
  Si  Si29  1  0.9548  0.6704  0.9141  1
  Si  Si30  1  0.9590  0.3817  0.4190  1
  Si  Si31  1  0.9875  0.2930  0.7554  1
  Si  Si32  1  0.9967  0.7081  0.2511  1
  S  S33  1  0.0307  0.6363  0.5812  1
  S  S34  1  0.2993  0.9907  0.2480  1
  S  S35  1  0.3339  0.6378  0.0793  1
  S  S36  1  0.3346  0.0336  0.5830  1
  S  S37  1  0.6344  0.0297  0.0807  1
  S  S38  1  0.6406  0.3291  0.5802  1
  S  S39  1  0.6493  0.9617  0.4207  1
  S  S40  1  0.6645  0.3773  0.9181  1
  S  S41  1  0.7248  0.9923  0.7512  1
  O  O42  1  0.0028  0.1665  0.8099  1
  O  O43  1  0.0133  0.1504  0.0883  1
  O  O44  1  0.0226  0.8059  0.5829  1
  O  O45  1  0.0470  0.7802  0.3061  1
  O  O46  1  0.0720  0.3742  0.1450  1
  O  O47  1  0.0937  0.5408  0.6374  1
  O  O48  1  0.1477  0.5115  0.2435  1
  O  O49  1  0.1478  0.4985  0.9245  1
  O  O50  1  0.1509  0.3656  0.4273  1
  O  O51  1  0.1524  0.5336  0.5313  1
  O  O52  1  0.1606  0.3107  0.0290  1
  O  O53  1  0.1623  0.3021  0.7512  1
  O  O54  1  0.1714  0.0214  0.5864  1
  O  O55  1  0.1740  0.8150  0.8108  1
  O  O56  1  0.1741  0.8089  0.0816  1
  O  O57  1  0.1877  0.8442  0.6946  1
  O  O58  1  0.1903  0.9808  0.9106  1
  O  O59  1  0.1965  0.0297  0.3026  1
  O  O60  1  0.1966  0.8212  0.4252  1
  O  O61  1  0.2093  0.9698  0.1960  1
  O  O62  1  0.3006  0.5344  0.7504  1
  O  O63  1  0.3137  0.1516  0.5329  1
  O  O64  1  0.3172  0.5326  0.0320  1
  O  O65  1  0.3361  0.1330  0.2393  1
  O  O66  1  0.3594  0.0972  0.6395  1
  O  O67  1  0.3626  0.1494  0.9254  1
  O  O68  1  0.3646  0.5523  0.1382  1
  O  O69  1  0.3779  0.4768  0.4281  1
  O  O70  1  0.4672  0.8258  0.2532  1
  O  O71  1  0.4800  0.8311  0.9724  1
  O  O72  1  0.4801  0.7106  0.7555  1
  O  O73  1  0.4833  0.8577  0.5743  1
  O  O74  1  0.4858  0.6598  0.0688  1
  O  O75  1  0.4906  0.1391  0.4265  1
  O  O76  1  0.4958  0.6647  0.4753  1
  O  O77  1  0.5010  0.8639  0.8558  1
  O  O78  1  0.5047  0.6308  0.3591  1
  O  O79  1  0.5068  0.3649  0.9227  1
  O  O80  1  0.5124  0.3258  0.2434  1
  O  O81  1  0.5382  0.1473  0.0315  1
  O  O82  1  0.5409  0.3575  0.6348  1
  O  O83  1  0.5466  0.1380  0.7462  1
  O  O84  1  0.5482  0.0882  0.1386  1
  O  O85  1  0.5513  0.3129  0.5280  1
  O  O86  1  0.6303  0.8871  0.3653  1
  O  O87  1  0.6414  0.4878  0.8627  1
  O  O88  1  0.6578  0.8593  0.4740  1
  O  O89  1  0.6594  0.8530  0.0727  1
  O  O90  1  0.6661  0.4841  0.5745  1
  O  O91  1  0.6890  0.4616  0.9693  1
  O  O92  1  0.6994  0.4847  0.2545  1
  O  O93  1  0.7157  0.8290  0.7514  1
  O  O94  1  0.7759  0.1954  0.3149  1
  O  O95  1  0.7993  0.9846  0.4215  1
  O  O96  1  0.8044  0.0096  0.8043  1
  O  O97  1  0.8054  0.7142  0.2589  1
  O  O98  1  0.8093  0.0153  0.0832  1
  O  O99  1  0.8144  0.1716  0.5845  1
  O  O100  1  0.8178  0.2057  0.9116  1
  O  O101  1  0.8188  0.4869  0.7574  1
  O  O102  1  0.8281  0.9781  0.6956  1
  O  O103  1  0.8285  0.4961  0.0667  1
  O  O104  1  0.8328  0.6883  0.9707  1
  O  O105  1  0.8346  0.1926  0.1961  1
  O  O106  1  0.8409  0.5053  0.4732  1
  O  O107  1  0.8549  0.6625  0.5722  1
  O  O108  1  0.8667  0.6370  0.8550  1
  O  O109  1  0.8754  0.4908  0.3564  1
  O  O110  1  0.9617  0.2051  0.4247  1
  O  O111  1  0.9690  0.8400  0.1920  1
  O  O112  1  0.9691  0.8439  0.9083  1
  O  O113  1  0.9700  0.1970  0.6928  1
]