data_[Na3Ti9Zn3P9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6096]
_cell_length_b [8.6191]
_cell_length_c [22.3556]
_cell_angle_alpha [89.9052]
_cell_angle_beta [89.8938]
_cell_angle_gamma [60.0352]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTi3ZnP3(SO8)3]
_chemical_formula_sum '[Na3 Ti9 Zn3 P9 S9 O72]'
_cell_volume [1437.1997]
_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  0.3310  0.3388  0.3304  1
  Na  Na1  1  0.3384  0.3288  0.8312  1
  Na  Na2  1  0.6688  0.6619  0.1682  1
  Ti  Ti3  1  0.0008  0.9972  0.6447  1
  Ti  Ti4  1  0.0046  0.9995  0.1398  1
  Ti  Ti5  1  0.0063  0.0006  0.3587  1
  Ti  Ti6  1  0.3220  0.3317  0.4802  1
  Ti  Ti7  1  0.3220  0.3413  0.9795  1
  Ti  Ti8  1  0.6551  0.6655  0.5199  1
  Ti  Ti9  1  0.6651  0.6599  0.0180  1
  Ti  Ti10  1  0.6655  0.6761  0.8118  1
  Ti  Ti11  1  0.9908  0.0033  0.8600  1
  Zn  Zn12  1  0.3288  0.3412  0.1833  1
  Zn  Zn13  1  0.3421  0.3202  0.6861  1
  Zn  Zn14  1  0.6707  0.6576  0.3162  1
  P  P15  1  0.0419  0.3382  0.0845  1
  P  P16  1  0.3344  0.0422  0.5847  1
  P  P17  1  0.3370  0.6196  0.0843  1
  P  P18  1  0.3786  0.6608  0.4155  1
  P  P19  1  0.3796  0.9550  0.9162  1
  P  P20  1  0.6616  0.3835  0.9150  1
  P  P21  1  0.7149  0.0017  0.7511  1
  P  P22  1  0.9514  0.6655  0.9163  1
  P  P23  1  0.9524  0.3815  0.4160  1
  S  S24  1  0.0402  0.6230  0.5841  1
  S  S25  1  0.2861  0.7136  0.7512  1
  S  S26  1  0.2881  0.9998  0.2497  1
  S  S27  1  0.6219  0.0413  0.0836  1
  S  S28  1  0.6228  0.3328  0.5835  1
  S  S29  1  0.6650  0.9580  0.4165  1
  S  S30  1  0.7147  0.2835  0.2496  1
  S  S31  1  0.9977  0.2874  0.7513  1
  S  S32  1  0.9981  0.7165  0.2504  1
  O  O33  1  0.0168  0.8077  0.3051  1
  O  O34  1  0.0221  0.1683  0.0925  1
  O  O35  1  0.0253  0.8033  0.5906  1
  O  O36  1  0.0258  0.1737  0.8045  1
  O  O37  1  0.1139  0.3748  0.1407  1
  O  O38  1  0.1150  0.5155  0.6376  1
  O  O39  1  0.1411  0.4979  0.9235  1
  O  O40  1  0.1458  0.3502  0.4281  1
  O  O41  1  0.1552  0.3100  0.7464  1
  O  O42  1  0.1582  0.5407  0.5303  1
  O  O43  1  0.1620  0.5393  0.2488  1
  O  O44  1  0.1624  0.3035  0.0281  1
  O  O45  1  0.1663  0.8080  0.0924  1
  O  O46  1  0.1665  0.0212  0.5936  1
  O  O47  1  0.1751  0.8010  0.8042  1
  O  O48  1  0.1769  0.0201  0.3046  1
  O  O49  1  0.1898  0.8307  0.4075  1
  O  O50  1  0.1952  0.9735  0.9046  1
  O  O51  1  0.1975  0.9796  0.1956  1
  O  O52  1  0.2044  0.8249  0.6958  1
  O  O53  1  0.3002  0.1637  0.2470  1
  O  O54  1  0.3016  0.1646  0.5289  1
  O  O55  1  0.3032  0.5365  0.7450  1
  O  O56  1  0.3045  0.5318  0.0283  1
  O  O57  1  0.3512  0.4997  0.4297  1
  O  O58  1  0.3618  0.1412  0.9246  1
  O  O59  1  0.3763  0.1141  0.6395  1
  O  O60  1  0.3810  0.5092  0.1405  1
  O  O61  1  0.4642  0.8362  0.2534  1
  O  O62  1  0.4647  0.6998  0.7574  1
  O  O63  1  0.4647  0.6958  0.4715  1
  O  O64  1  0.4661  0.8370  0.9716  1
  O  O65  1  0.4890  0.6229  0.3597  1
  O  O66  1  0.4960  0.6529  0.0724  1
  O  O67  1  0.4962  0.8559  0.5687  1
  O  O68  1  0.4983  0.3580  0.9246  1
  O  O69  1  0.5006  0.8671  0.8604  1
  O  O70  1  0.5078  0.1427  0.4265  1
  O  O71  1  0.5147  0.3740  0.6374  1
  O  O72  1  0.5163  0.1115  0.1382  1
  O  O73  1  0.5303  0.1670  0.7481  1
  O  O74  1  0.5380  0.2951  0.2474  1
  O  O75  1  0.5415  0.3021  0.5300  1
  O  O76  1  0.5415  0.1546  0.0300  1
  O  O77  1  0.6253  0.8909  0.3623  1
  O  O78  1  0.6320  0.5014  0.8599  1
  O  O79  1  0.6490  0.8586  0.0747  1
  O  O80  1  0.6490  0.4902  0.5727  1
  O  O81  1  0.6961  0.4654  0.9715  1
  O  O82  1  0.6962  0.8455  0.4700  1
  O  O83  1  0.7013  0.4608  0.2517  1
  O  O84  1  0.7034  0.8285  0.7597  1
  O  O85  1  0.8035  0.0241  0.0909  1
  O  O86  1  0.8048  0.1723  0.5909  1
  O  O87  1  0.8055  0.1756  0.3045  1
  O  O88  1  0.8130  0.0211  0.8061  1
  O  O89  1  0.8244  0.1926  0.1952  1
  O  O90  1  0.8269  0.9772  0.4094  1
  O  O91  1  0.8313  0.4636  0.7577  1
  O  O92  1  0.8317  0.1975  0.9067  1
  O  O93  1  0.8330  0.7050  0.2532  1
  O  O94  1  0.8332  0.9732  0.6945  1
  O  O95  1  0.8362  0.4685  0.4720  1
  O  O96  1  0.8368  0.6971  0.9723  1
  O  O97  1  0.8520  0.4995  0.0727  1
  O  O98  1  0.8610  0.6484  0.5717  1
  O  O99  1  0.8677  0.6317  0.8603  1
  O  O100  1  0.8908  0.4916  0.3596  1
  O  O101  1  0.9732  0.2023  0.6963  1
  O  O102  1  0.9754  0.8298  0.9068  1
  O  O103  1  0.9756  0.1915  0.4076  1
  O  O104  1  0.9810  0.8242  0.1958  1
]