data_[Na21Ca12P9S9O72]
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
  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 [9.4759]
_cell_length_b [9.4786]
_cell_length_c [22.7115]
_cell_angle_alpha [89.9167]
_cell_angle_beta [89.9840]
_cell_angle_gamma [60.0813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Ca4P3(SO8)3]
_chemical_formula_sum '[Na21 Ca12 P9 S9 O72]'
_cell_volume [1768.0618]
_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  0.0100  0.9915  0.0011  1
  Na  Na1  1  0.0136  0.3094  0.4271  1
  Na  Na2  1  0.0211  0.3591  0.7458  1
  Na  Na3  1  0.0293  0.6745  0.9167  1
  Na  Na4  1  0.3046  0.0157  0.9208  1
  Na  Na5  1  0.3199  0.7077  0.0737  1
  Na  Na6  1  0.3296  0.9930  0.5901  1
  Na  Na7  1  0.3407  0.3483  0.8335  1
  Na  Na8  1  0.3418  0.6599  0.7601  1
  Na  Na9  1  0.3614  0.3203  0.3336  1
  Na  Na10  1  0.6374  0.9875  0.7408  1
  Na  Na11  1  0.6384  0.7165  0.1674  1
  Na  Na12  1  0.6432  0.3469  0.2620  1
  Na  Na13  1  0.6763  0.6764  0.6671  1
  Na  Na14  1  0.6786  0.0286  0.4157  1
  Na  Na15  1  0.6969  0.9610  0.0930  1
  Na  Na16  1  0.7107  0.3178  0.5725  1
  Na  Na17  1  0.9574  0.6951  0.5933  1
  Na  Na18  1  0.9870  0.6514  0.2385  1
  Na  Na19  1  0.9919  0.0086  0.5023  1
  Na  Na20  1  0.9933  0.3362  0.0827  1
  Ca  Ca21  1  0.0010  0.9994  0.6537  1
  Ca  Ca22  1  0.0016  0.0001  0.8475  1
  Ca  Ca23  1  0.0066  0.9966  0.1534  1
  Ca  Ca24  1  0.0084  0.9947  0.3479  1
  Ca  Ca25  1  0.3332  0.3216  0.1816  1
  Ca  Ca26  1  0.3335  0.3306  0.6794  1
  Ca  Ca27  1  0.3371  0.3348  0.9854  1
  Ca  Ca28  1  0.3386  0.3369  0.4847  1
  Ca  Ca29  1  0.6534  0.6718  0.3188  1
  Ca  Ca30  1  0.6586  0.6659  0.5130  1
  Ca  Ca31  1  0.6599  0.6644  0.8202  1
  Ca  Ca32  1  0.6635  0.6619  0.0133  1
  P  P33  1  0.0205  0.3347  0.5812  1
  P  P34  1  0.0210  0.6441  0.0844  1
  P  P35  1  0.3131  0.0007  0.7495  1
  P  P36  1  0.3325  0.0230  0.0763  1
  P  P37  1  0.3477  0.6693  0.9162  1
  P  P38  1  0.6472  0.0199  0.5831  1
  P  P39  1  0.6727  0.3484  0.4150  1
  P  P40  1  0.6936  0.9992  0.2509  1
  P  P41  1  0.9997  0.6866  0.7508  1
  S  S42  1  0.3124  0.6820  0.2468  1
  S  S43  1  0.3330  0.6441  0.5868  1
  S  S44  1  0.3530  0.9845  0.4207  1
  S  S45  1  0.6439  0.3328  0.0876  1
  S  S46  1  0.6671  0.9738  0.9162  1
  S  S47  1  0.6904  0.3105  0.7473  1
  S  S48  1  0.9711  0.6651  0.4154  1
  S  S49  1  0.9827  0.3540  0.9172  1
  S  S50  1  0.9943  0.3172  0.2506  1
  O  O51  1  0.0006  0.8184  0.0838  1
  O  O52  1  0.0056  0.2213  0.3036  1
  O  O53  1  0.0065  0.1769  0.5819  1
  O  O54  1  0.0067  0.7795  0.8057  1
  O  O55  1  0.0081  0.1859  0.9177  1
  O  O56  1  0.1071  0.5474  0.1411  1
  O  O57  1  0.1077  0.3483  0.6370  1
  O  O58  1  0.1184  0.3269  0.5254  1
  O  O59  1  0.1234  0.5525  0.0297  1
  O  O60  1  0.1311  0.3530  0.2512  1
  O  O61  1  0.1320  0.5129  0.4172  1
  O  O62  1  0.1461  0.3426  0.9146  1
  O  O63  1  0.1601  0.5178  0.7504  1
  O  O64  1  0.1742  0.0112  0.0823  1
  O  O65  1  0.1759  0.8280  0.9200  1
  O  O66  1  0.1849  0.0111  0.4168  1
  O  O67  1  0.1856  0.8094  0.5855  1
  O  O68  1  0.2098  0.0135  0.8041  1
  O  O69  1  0.2137  0.7829  0.2963  1
  O  O70  1  0.2257  0.9925  0.6928  1
  O  O71  1  0.2397  0.7642  0.1900  1
  O  O72  1  0.3175  0.5214  0.2507  1
  O  O73  1  0.3199  0.5208  0.9147  1
  O  O74  1  0.3210  0.1081  0.0168  1
  O  O75  1  0.3217  0.5508  0.5368  1
  O  O76  1  0.3377  0.1518  0.7495  1
  O  O77  1  0.3405  0.1482  0.4168  1
  O  O78  1  0.3459  0.5580  0.6429  1
  O  O79  1  0.3510  0.1219  0.1267  1
  O  O80  1  0.4247  0.9045  0.4780  1
  O  O81  1  0.4359  0.6714  0.8590  1
  O  O82  1  0.4428  0.6710  0.9713  1
  O  O83  1  0.4582  0.8854  0.3718  1
  O  O84  1  0.4792  0.6639  0.5824  1
  O  O85  1  0.4819  0.8469  0.0799  1
  O  O86  1  0.4836  0.6481  0.2493  1
  O  O87  1  0.4851  0.8436  0.7503  1
  O  O88  1  0.5160  0.1356  0.9171  1
  O  O89  1  0.5224  0.3340  0.7484  1
  O  O90  1  0.5248  0.3195  0.4132  1
  O  O91  1  0.5251  0.1588  0.2517  1
  O  O92  1  0.5522  0.1059  0.6399  1
  O  O93  1  0.5541  0.3481  0.1432  1
  O  O94  1  0.5553  0.3141  0.0372  1
  O  O95  1  0.5573  0.1237  0.5284  1
  O  O96  1  0.6596  0.8862  0.8631  1
  O  O97  1  0.6606  0.4801  0.0818  1
  O  O98  1  0.6611  0.8483  0.5824  1
  O  O99  1  0.6729  0.4402  0.3587  1
  O  O100  1  0.6753  0.4412  0.4710  1
  O  O101  1  0.6767  0.4736  0.7515  1
  O  O102  1  0.6775  0.8435  0.2514  1
  O  O103  1  0.6802  0.8761  0.9695  1
  O  O104  1  0.7752  0.2357  0.6911  1
  O  O105  1  0.7819  0.2045  0.7972  1
  O  O106  1  0.7887  0.0060  0.3056  1
  O  O107  1  0.7922  0.9875  0.1944  1
  O  O108  1  0.8111  0.1882  0.0883  1
  O  O109  1  0.8136  0.9925  0.9151  1
  O  O110  1  0.8228  0.9959  0.5825  1
  O  O111  1  0.8324  0.1770  0.4184  1
  O  O112  1  0.8386  0.4770  0.2500  1
  O  O113  1  0.8450  0.4856  0.5810  1
  O  O114  1  0.8477  0.6616  0.0833  1
  O  O115  1  0.8515  0.6570  0.7519  1
  O  O116  1  0.8730  0.6796  0.4689  1
  O  O117  1  0.8832  0.6574  0.3625  1
  O  O118  1  0.8907  0.4470  0.8646  1
  O  O119  1  0.8960  0.4381  0.9719  1
  O  O120  1  0.9812  0.7870  0.6941  1
  O  O121  1  0.9911  0.8107  0.4141  1
  O  O122  1  0.9959  0.2285  0.1965  1
]