data_[Ti9Zn3Si3S15O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  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 [8.6411]
_cell_length_b [8.6449]
_cell_length_c [22.3605]
_cell_angle_alpha [89.5715]
_cell_angle_beta [89.7153]
_cell_angle_gamma [60.0501]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3ZnSiS5O24]
_chemical_formula_sum '[Ti9 Zn3 Si3 S15 O72]'
_cell_volume [1447.2540]
_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
[
  Ti  Ti0  1  0.3223  0.3281  0.5207  1
  Ti  Ti1  1  0.3369  0.3351  0.0282  1
  Ti  Ti2  1  0.6518  0.6768  0.1891  1
  Ti  Ti3  1  0.6583  0.6795  0.9819  1
  Ti  Ti4  1  0.6663  0.6651  0.6917  1
  Ti  Ti5  1  0.6719  0.6588  0.4755  1
  Ti  Ti6  1  0.9979  0.9994  0.8566  1
  Ti  Ti7  1  0.9985  0.0097  0.3563  1
  Ti  Ti8  1  0.9994  0.9901  0.1409  1
  Zn  Zn9  1  0.3251  0.3385  0.3111  1
  Zn  Zn10  1  0.3333  0.3335  0.8134  1
  Zn  Zn11  1  0.9991  0.0012  0.6444  1
  Si  Si12  1  0.0477  0.3333  0.4136  1
  Si  Si13  1  0.3820  0.6683  0.0848  1
  Si  Si14  1  0.6660  0.9513  0.0840  1
  S  S15  1  0.0010  0.2873  0.7493  1
  S  S16  1  0.0424  0.6211  0.9156  1
  S  S17  1  0.2851  0.0008  0.2493  1
  S  S18  1  0.2869  0.7118  0.7493  1
  S  S19  1  0.3325  0.0439  0.9155  1
  S  S20  1  0.3329  0.6215  0.4168  1
  S  S21  1  0.3828  0.9514  0.5835  1
  S  S22  1  0.6221  0.0441  0.4170  1
  S  S23  1  0.6236  0.3350  0.9161  1
  S  S24  1  0.6637  0.3823  0.5836  1
  S  S25  1  0.7114  0.0003  0.7491  1
  S  S26  1  0.7136  0.2870  0.2496  1
  S  S27  1  0.9504  0.3821  0.0839  1
  S  S28  1  0.9519  0.6670  0.5832  1
  S  S29  1  0.9988  0.7139  0.2498  1
  O  O30  1  0.0186  0.8080  0.1959  1
  O  O31  1  0.0221  0.1575  0.4059  1
  O  O32  1  0.0231  0.8054  0.9060  1
  O  O33  1  0.0284  0.1830  0.6956  1
  O  O34  1  0.1172  0.5178  0.8614  1
  O  O35  1  0.1218  0.3808  0.3572  1
  O  O36  1  0.1291  0.3630  0.0727  1
  O  O37  1  0.1314  0.5029  0.5753  1
  O  O38  1  0.1491  0.3180  0.7593  1
  O  O39  1  0.1561  0.5446  0.9687  1
  O  O40  1  0.1617  0.5426  0.2526  1
  O  O41  1  0.1703  0.0222  0.9062  1
  O  O42  1  0.1706  0.7995  0.4095  1
  O  O43  1  0.1728  0.2997  0.4751  1
  O  O44  1  0.1749  0.0229  0.1965  1
  O  O45  1  0.1823  0.7894  0.6953  1
  O  O46  1  0.1893  0.8438  0.0952  1
  O  O47  1  0.2012  0.9701  0.3041  1
  O  O48  1  0.2051  0.8289  0.8029  1
  O  O49  1  0.2056  0.9756  0.5903  1
  O  O50  1  0.2966  0.1555  0.9686  1
  O  O51  1  0.3048  0.5350  0.4709  1
  O  O52  1  0.3117  0.1520  0.2545  1
  O  O53  1  0.3179  0.5327  0.7594  1
  O  O54  1  0.3546  0.4985  0.0706  1
  O  O55  1  0.3665  0.1163  0.8612  1
  O  O56  1  0.3751  0.1289  0.5763  1
  O  O57  1  0.3798  0.5138  0.3637  1
  O  O58  1  0.4622  0.8307  0.2447  1
  O  O59  1  0.4684  0.6999  0.7411  1
  O  O60  1  0.4685  0.8434  0.5302  1
  O  O61  1  0.4758  0.6960  0.0253  1
  O  O62  1  0.4851  0.6526  0.4306  1
  O  O63  1  0.4885  0.8615  0.9242  1
  O  O64  1  0.4887  0.1435  0.0703  1
  O  O65  1  0.4969  0.8669  0.6377  1
  O  O66  1  0.5009  0.3707  0.5752  1
  O  O67  1  0.5100  0.6262  0.1429  1
  O  O68  1  0.5166  0.1131  0.3635  1
  O  O69  1  0.5182  0.3679  0.8620  1
  O  O70  1  0.5332  0.1491  0.7595  1
  O  O71  1  0.5393  0.3044  0.2580  1
  O  O72  1  0.5405  0.1597  0.4710  1
  O  O73  1  0.5446  0.2965  0.9691  1
  O  O74  1  0.6335  0.8578  0.1424  1
  O  O75  1  0.6363  0.4977  0.6374  1
  O  O76  1  0.6433  0.8646  0.4302  1
  O  O77  1  0.6566  0.4837  0.9263  1
  O  O78  1  0.6888  0.4720  0.5302  1
  O  O79  1  0.6998  0.8314  0.7411  1
  O  O80  1  0.7040  0.8274  0.0248  1
  O  O81  1  0.7071  0.4609  0.2438  1
  O  O82  1  0.7891  0.0291  0.6953  1
  O  O83  1  0.8017  0.1764  0.1967  1
  O  O84  1  0.8045  0.0194  0.4102  1
  O  O85  1  0.8057  0.1679  0.9064  1
  O  O86  1  0.8228  0.2087  0.5900  1
  O  O87  1  0.8290  0.1981  0.3045  1
  O  O88  1  0.8293  0.9651  0.8030  1
  O  O89  1  0.8316  0.4686  0.7411  1
  O  O90  1  0.8331  0.9826  0.0948  1
  O  O91  1  0.8376  0.6976  0.2419  1
  O  O92  1  0.8401  0.6910  0.5301  1
  O  O93  1  0.8410  0.4597  0.0292  1
  O  O94  1  0.8488  0.4985  0.4323  1
  O  O95  1  0.8625  0.6470  0.9250  1
  O  O96  1  0.8696  0.6337  0.6374  1
  O  O97  1  0.8758  0.4934  0.1371  1
  O  O98  1  0.9652  0.2049  0.8032  1
  O  O99  1  0.9690  0.8272  0.3033  1
  O  O100  1  0.9712  0.8229  0.5895  1
  O  O101  1  0.9725  0.2035  0.0928  1
]