data_[Ca3Ti9Si3S15O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [8.7860]
_cell_length_b [8.7859]
_cell_length_c [22.5747]
_cell_angle_alpha [89.8731]
_cell_angle_beta [89.6224]
_cell_angle_gamma [60.0587]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTi3SiS5O24]
_chemical_formula_sum '[Ca3 Ti9 Si3 S15 O72]'
_cell_volume [1510.0026]
_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
[
  Ca  Ca0  1  0.6625  0.6705  0.6920  1
  Ca  Ca1  1  0.6666  0.6651  0.1846  1
  Ca  Ca2  1  0.9991  0.0008  0.3649  1
  Ti  Ti3  1  0.0001  0.0037  0.1434  1
  Ti  Ti4  1  0.0079  0.0016  0.8619  1
  Ti  Ti5  1  0.3213  0.3423  0.0141  1
  Ti  Ti6  1  0.3225  0.3495  0.8126  1
  Ti  Ti7  1  0.3353  0.3343  0.3082  1
  Ti  Ti8  1  0.3407  0.3295  0.5245  1
  Ti  Ti9  1  0.6647  0.6629  0.9720  1
  Ti  Ti10  1  0.6730  0.6770  0.4818  1
  Ti  Ti11  1  0.9916  0.0012  0.6437  1
  Si  Si12  1  0.0448  0.3384  0.9152  1
  Si  Si13  1  0.3352  0.6186  0.9142  1
  Si  Si14  1  0.6671  0.9604  0.5851  1
  S  S15  1  0.0149  0.7162  0.7524  1
  S  S16  1  0.0177  0.2789  0.2505  1
  S  S17  1  0.0460  0.5979  0.4184  1
  S  S18  1  0.2696  0.0162  0.7527  1
  S  S19  1  0.2779  0.7056  0.2503  1
  S  S20  1  0.3534  0.0466  0.4186  1
  S  S21  1  0.3671  0.9674  0.0818  1
  S  S22  1  0.3710  0.6701  0.5812  1
  S  S23  1  0.5973  0.3579  0.4176  1
  S  S24  1  0.6167  0.0466  0.9159  1
  S  S25  1  0.6673  0.3644  0.0806  1
  S  S26  1  0.7054  0.0161  0.2503  1
  S  S27  1  0.7152  0.2652  0.7533  1
  S  S28  1  0.9611  0.3705  0.5810  1
  S  S29  1  0.9670  0.6701  0.0819  1
  O  O30  1  0.0147  0.1724  0.9052  1
  O  O31  1  0.0205  0.7732  0.4155  1
  O  O32  1  0.0365  0.7999  0.6969  1
  O  O33  1  0.0436  0.1641  0.1970  1
  O  O34  1  0.1293  0.4937  0.3632  1
  O  O35  1  0.1401  0.3416  0.5668  1
  O  O36  1  0.1406  0.3716  0.8582  1
  O  O37  1  0.1477  0.5199  0.0702  1
  O  O38  1  0.1522  0.5092  0.4704  1
  O  O39  1  0.1632  0.8098  0.9044  1
  O  O40  1  0.1645  0.0374  0.6984  1
  O  O41  1  0.1649  0.7931  0.1971  1
  O  O42  1  0.1713  0.3018  0.9724  1
  O  O43  1  0.1741  0.0026  0.8061  1
  O  O44  1  0.1833  0.5418  0.7564  1
  O  O45  1  0.1866  0.9839  0.0919  1
  O  O46  1  0.1887  0.2819  0.2576  1
  O  O47  1  0.1989  0.8336  0.5894  1
  O  O48  1  0.1999  0.0273  0.4166  1
  O  O49  1  0.2023  0.8066  0.3038  1
  O  O50  1  0.2821  0.5297  0.2577  1
  O  O51  1  0.2853  0.1757  0.7592  1
  O  O52  1  0.3081  0.5205  0.9712  1
  O  O53  1  0.3302  0.5283  0.5659  1
  O  O54  1  0.3340  0.1561  0.4708  1
  O  O55  1  0.3368  0.1454  0.0696  1
  O  O56  1  0.3768  0.4886  0.8571  1
  O  O57  1  0.3780  0.1276  0.3636  1
  O  O58  1  0.4383  0.8564  0.7518  1
  O  O59  1  0.4508  0.8464  0.0310  1
  O  O60  1  0.4568  0.6663  0.2411  1
  O  O61  1  0.4630  0.6986  0.5295  1
  O  O62  1  0.4667  0.9020  0.1358  1
  O  O63  1  0.4775  0.6175  0.6337  1
  O  O64  1  0.4919  0.3757  0.3628  1
  O  O65  1  0.5030  0.3410  0.4697  1
  O  O66  1  0.5049  0.6419  0.9302  1
  O  O67  1  0.5053  0.1207  0.8633  1
  O  O68  1  0.5133  0.1573  0.5643  1
  O  O69  1  0.5162  0.8708  0.4257  1
  O  O70  1  0.5269  0.3249  0.0670  1
  O  O71  1  0.5305  0.1879  0.2575  1
  O  O72  1  0.5385  0.1585  0.9691  1
  O  O73  1  0.5439  0.2709  0.7578  1
  O  O74  1  0.6081  0.5189  0.4244  1
  O  O75  1  0.6133  0.8962  0.6413  1
  O  O76  1  0.6257  0.4669  0.1346  1
  O  O77  1  0.6356  0.8706  0.9280  1
  O  O78  1  0.6665  0.8766  0.2408  1
  O  O79  1  0.6977  0.4372  0.7483  1
  O  O80  1  0.7048  0.8233  0.5266  1
  O  O81  1  0.7056  0.4508  0.0304  1
  O  O82  1  0.7675  0.2001  0.4156  1
  O  O83  1  0.7938  0.0428  0.1967  1
  O  O84  1  0.7940  0.0229  0.9076  1
  O  O85  1  0.8046  0.1603  0.6972  1
  O  O86  1  0.8066  0.9901  0.3034  1
  O  O87  1  0.8221  0.1739  0.8054  1
  O  O88  1  0.8343  0.1878  0.0914  1
  O  O89  1  0.8405  0.4565  0.5292  1
  O  O90  1  0.8461  0.9756  0.5952  1
  O  O91  1  0.8483  0.7062  0.0314  1
  O  O92  1  0.8558  0.5134  0.9306  1
  O  O93  1  0.8657  0.6899  0.7491  1
  O  O94  1  0.8709  0.6055  0.4250  1
  O  O95  1  0.8771  0.4565  0.2407  1
  O  O96  1  0.8977  0.4757  0.6340  1
  O  O97  1  0.9039  0.6315  0.1360  1
  O  O98  1  0.9802  0.1933  0.5887  1
  O  O99  1  0.9856  0.8314  0.0920  1
  O  O100  1  0.9892  0.2038  0.3035  1
  O  O101  1  0.9974  0.8226  0.8047  1
]