data_[Na24Ca9Ti3Si9S9O72]
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 [9.4169]
_cell_length_b [9.4201]
_cell_length_c [22.7809]
_cell_angle_alpha [89.7917]
_cell_angle_beta [89.5765]
_cell_angle_gamma [60.0883]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na8Ca3TiSi3(SO8)3]
_chemical_formula_sum '[Na24 Ca9 Ti3 Si9 S9 O72]'
_cell_volume [1751.6096]
_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  0.0006  0.6244  0.7458  1
  Na  Na1  1  0.0061  0.6781  0.0786  1
  Na  Na2  1  0.0087  0.9796  0.5003  1
  Na  Na3  1  0.0188  0.3385  0.2459  1
  Na  Na4  1  0.0397  0.3137  0.5799  1
  Na  Na5  1  0.2878  0.0523  0.0934  1
  Na  Na6  1  0.2938  0.6883  0.5675  1
  Na  Na7  1  0.3184  0.3325  0.6523  1
  Na  Na8  1  0.3334  0.3096  0.1640  1
  Na  Na9  1  0.3391  0.6798  0.9176  1
  Na  Na10  1  0.3529  0.9419  0.4206  1
  Na  Na11  1  0.3653  0.6525  0.2671  1
  Na  Na12  1  0.3695  0.9973  0.7368  1
  Na  Na13  1  0.6224  0.0102  0.2628  1
  Na  Na14  1  0.6300  0.3681  0.7584  1
  Na  Na15  1  0.6380  0.6912  0.3449  1
  Na  Na16  1  0.6708  0.0003  0.5722  1
  Na  Na17  1  0.6793  0.3364  0.4174  1
  Na  Na18  1  0.6865  0.6489  0.8448  1
  Na  Na19  1  0.6908  0.2902  0.0791  1
  Na  Na20  1  0.7179  0.9532  0.9303  1
  Na  Na21  1  0.9411  0.3551  0.9272  1
  Na  Na22  1  0.9529  0.7202  0.4328  1
  Na  Na23  1  0.9767  0.0127  0.0023  1
  Ca  Ca24  1  0.0016  0.0042  0.1514  1
  Ca  Ca25  1  0.0036  0.9960  0.6478  1
  Ca  Ca26  1  0.0171  0.9858  0.3534  1
  Ca  Ca27  1  0.3315  0.3373  0.8203  1
  Ca  Ca28  1  0.3375  0.3282  0.3187  1
  Ca  Ca29  1  0.6606  0.6744  0.4869  1
  Ca  Ca30  1  0.6700  0.6661  0.9866  1
  Ca  Ca31  1  0.6713  0.6781  0.6701  1
  Ca  Ca32  1  0.9935  0.9979  0.8582  1
  Ti  Ti33  1  0.3293  0.3407  0.0159  1
  Ti  Ti34  1  0.3405  0.3309  0.5127  1
  Ti  Ti35  1  0.6712  0.6885  0.1768  1
  Si  Si36  1  0.0371  0.6296  0.9164  1
  Si  Si37  1  0.3185  0.9887  0.2448  1
  Si  Si38  1  0.3353  0.6264  0.4151  1
  Si  Si39  1  0.3546  0.9889  0.5830  1
  Si  Si40  1  0.6262  0.3350  0.9168  1
  Si  Si41  1  0.6349  0.0358  0.4152  1
  Si  Si42  1  0.6573  0.9814  0.0782  1
  Si  Si43  1  0.9694  0.3740  0.0816  1
  Si  Si44  1  0.9895  0.6542  0.5825  1
  S  S45  1  0.0407  0.3311  0.4185  1
  S  S46  1  0.3082  0.6964  0.7506  1
  S  S47  1  0.3291  0.0443  0.9195  1
  S  S48  1  0.3729  0.6563  0.0838  1
  S  S49  1  0.6564  0.3615  0.5837  1
  S  S50  1  0.6965  0.3155  0.2477  1
  S  S51  1  0.6968  0.9959  0.7511  1
  S  S52  1  0.9871  0.6965  0.2460  1
  S  S53  1  0.9959  0.3029  0.7517  1
  O  O54  1  0.0022  0.2089  0.6987  1
  O  O55  1  0.0093  0.8173  0.5849  1
  O  O56  1  0.0117  0.7725  0.1926  1
  O  O57  1  0.0368  0.1755  0.4184  1
  O  O58  1  0.0454  0.7985  0.9248  1
  O  O59  1  0.1079  0.3535  0.3623  1
  O  O60  1  0.1116  0.5343  0.8551  1
  O  O61  1  0.1279  0.5268  0.2508  1
  O  O62  1  0.1464  0.3224  0.4694  1
  O  O63  1  0.1480  0.3170  0.7504  1
  O  O64  1  0.1499  0.3706  0.0792  1
  O  O65  1  0.1637  0.0329  0.5874  1
  O  O66  1  0.1638  0.5040  0.9732  1
  O  O67  1  0.1685  0.8042  0.4243  1
  O  O68  1  0.1738  0.0396  0.9197  1
  O  O69  1  0.1743  0.4899  0.5696  1
  O  O70  1  0.2026  0.7909  0.0918  1
  O  O71  1  0.2097  0.7851  0.6984  1
  O  O72  1  0.2099  0.0109  0.1873  1
  O  O73  1  0.2283  0.7907  0.8050  1
  O  O74  1  0.2483  0.9453  0.3040  1
  O  O75  1  0.3192  0.1496  0.9710  1
  O  O76  1  0.3218  0.5309  0.7503  1
  O  O77  1  0.3324  0.5031  0.4698  1
  O  O78  1  0.3384  0.1522  0.2471  1
  O  O79  1  0.3403  0.5429  0.3525  1
  O  O80  1  0.3486  0.1686  0.5701  1
  O  O81  1  0.3516  0.1119  0.8637  1
  O  O82  1  0.3714  0.4969  0.0812  1
  O  O83  1  0.4358  0.6876  0.0286  1
  O  O84  1  0.4400  0.8555  0.5310  1
  O  O85  1  0.4641  0.9222  0.6437  1
  O  O86  1  0.4697  0.8758  0.9249  1
  O  O87  1  0.4763  0.6761  0.7472  1
  O  O88  1  0.4819  0.1582  0.0779  1
  O  O89  1  0.4829  0.6405  0.1342  1
  O  O90  1  0.5026  0.3523  0.5772  1
  O  O91  1  0.5032  0.3263  0.9734  1
  O  O92  1  0.5033  0.6358  0.4200  1
  O  O93  1  0.5092  0.8145  0.2341  1
  O  O94  1  0.5099  0.1602  0.4705  1
  O  O95  1  0.5273  0.1411  0.7525  1
  O  O96  1  0.5276  0.3403  0.2508  1
  O  O97  1  0.5409  0.3429  0.8543  1
  O  O98  1  0.5412  0.1105  0.3538  1
  O  O99  1  0.6338  0.4604  0.6379  1
  O  O100  1  0.6341  0.5037  0.9209  1
  O  O101  1  0.6443  0.8617  0.1351  1
  O  O102  1  0.6620  0.8508  0.4200  1
  O  O103  1  0.6846  0.8751  0.0204  1
  O  O104  1  0.6860  0.8425  0.7494  1
  O  O105  1  0.6862  0.4382  0.5320  1
  O  O106  1  0.6877  0.4786  0.2420  1
  O  O107  1  0.7752  0.2117  0.1950  1
  O  O108  1  0.7789  0.0130  0.6979  1
  O  O109  1  0.7918  0.9866  0.8043  1
  O  O110  1  0.7959  0.2340  0.3010  1
  O  O111  1  0.7962  0.1926  0.5894  1
  O  O112  1  0.8041  0.1685  0.9253  1
  O  O113  1  0.8064  0.0400  0.4218  1
  O  O114  1  0.8161  0.0017  0.0882  1
  O  O115  1  0.8315  0.6868  0.2405  1
  O  O116  1  0.8458  0.4691  0.7514  1
  O  O117  1  0.8513  0.6605  0.9203  1
  O  O118  1  0.8551  0.5094  0.1372  1
  O  O119  1  0.8627  0.4420  0.0227  1
  O  O120  1  0.8644  0.6826  0.5293  1
  O  O121  1  0.8730  0.4715  0.4252  1
  O  O122  1  0.9257  0.6104  0.6441  1
  O  O123  1  0.9635  0.7976  0.2985  1
  O  O124  1  0.9891  0.2168  0.8056  1
  O  O125  1  0.9998  0.1899  0.0904  1
]