data_[Na21Ca9Zr3P15S3O72]
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
  Zr  1.3300  1.5500  0.8600
  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 [9.3908]
_cell_length_b [9.3997]
_cell_length_c [22.7239]
_cell_angle_alpha [90.0316]
_cell_angle_beta [90.0192]
_cell_angle_gamma [119.8792]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Ca3ZrP5SO24]
_chemical_formula_sum '[Na21 Ca9 Zr3 P15 S3 O72]'
_cell_volume [1739.2396]
_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  0.0001  0.0174  0.9929  1
  Na  Na1  1  0.0140  0.6884  0.4110  1
  Na  Na2  1  0.0164  0.0238  0.4957  1
  Na  Na3  1  0.2960  0.9751  0.9060  1
  Na  Na4  1  0.3019  0.6535  0.8250  1
  Na  Na5  1  0.3199  0.6535  0.3364  1
  Na  Na6  1  0.3392  0.2968  0.0738  1
  Na  Na7  1  0.3454  0.0489  0.5862  1
  Na  Na8  1  0.3495  0.3608  0.7479  1
  Na  Na9  1  0.3525  0.9863  0.2535  1
  Na  Na10  1  0.6444  0.9897  0.7481  1
  Na  Na11  1  0.6484  0.6346  0.2502  1
  Na  Na12  1  0.6704  0.3370  0.6717  1
  Na  Na13  1  0.6776  0.3453  0.1599  1
  Na  Na14  1  0.6779  0.6985  0.9061  1
  Na  Na15  1  0.6790  0.9856  0.4194  1
  Na  Na16  1  0.6923  0.6671  0.5889  1
  Na  Na17  1  0.7010  0.0389  0.0727  1
  Na  Na18  1  0.9564  0.2813  0.5857  1
  Na  Na19  1  0.9603  0.6651  0.0780  1
  Na  Na20  1  0.9973  0.3766  0.2507  1
  Ca  Ca21  1  0.0005  0.0036  0.8474  1
  Ca  Ca22  1  0.0096  0.0038  0.3514  1
  Ca  Ca23  1  0.3293  0.6667  0.1794  1
  Ca  Ca24  1  0.3319  0.6688  0.6857  1
  Ca  Ca25  1  0.6581  0.3313  0.5117  1
  Ca  Ca26  1  0.6632  0.3351  0.3254  1
  Ca  Ca27  1  0.6729  0.3345  0.0120  1
  Ca  Ca28  1  0.9989  0.9986  0.6572  1
  Ca  Ca29  1  0.9998  0.9937  0.1461  1
  Zr  Zr30  1  0.3281  0.6618  0.9813  1
  Zr  Zr31  1  0.3407  0.6601  0.4821  1
  Zr  Zr32  1  0.6759  0.3393  0.8196  1
  P  P33  1  0.0347  0.3665  0.0851  1
  P  P34  1  0.3190  0.0111  0.7530  1
  P  P35  1  0.3315  0.3652  0.5863  1
  P  P36  1  0.3348  0.9659  0.0830  1
  P  P37  1  0.3565  0.0124  0.4184  1
  P  P38  1  0.3703  0.3393  0.9201  1
  P  P39  1  0.6303  0.6668  0.0834  1
  P  P40  1  0.6341  0.9659  0.5834  1
  P  P41  1  0.6575  0.0237  0.9197  1
  P  P42  1  0.6674  0.6468  0.4165  1
  P  P43  1  0.6910  0.6846  0.7514  1
  P  P44  1  0.9724  0.6366  0.9213  1
  P  P45  1  0.9774  0.3386  0.4184  1
  P  P46  1  0.9922  0.3035  0.7479  1
  P  P47  1  0.9966  0.6901  0.2502  1
  S  S48  1  0.0375  0.6689  0.5801  1
  S  S49  1  0.3071  0.3049  0.2474  1
  S  S50  1  0.6966  0.0028  0.2505  1
  O  O51  1  0.0079  0.7911  0.3053  1
  O  O52  1  0.0154  0.2050  0.7966  1
  O  O53  1  0.0280  0.1990  0.0786  1
  O  O54  1  0.0291  0.8229  0.5815  1
  O  O55  1  0.1062  0.4501  0.1441  1
  O  O56  1  0.1195  0.6515  0.6321  1
  O  O57  1  0.1339  0.6769  0.5259  1
  O  O58  1  0.1435  0.4758  0.7469  1
  O  O59  1  0.1466  0.6504  0.9206  1
  O  O60  1  0.1518  0.4799  0.0339  1
  O  O61  1  0.1529  0.4971  0.4251  1
  O  O62  1  0.1543  0.6726  0.2511  1
  O  O63  1  0.1738  0.9737  0.0780  1
  O  O64  1  0.1741  0.1951  0.5812  1
  O  O65  1  0.1788  0.9797  0.4164  1
  O  O66  1  0.2015  0.2171  0.2979  1
  O  O67  1  0.2016  0.1867  0.9119  1
  O  O68  1  0.2176  0.9948  0.8080  1
  O  O69  1  0.2296  0.2170  0.1918  1
  O  O70  1  0.2435  0.0374  0.6964  1
  O  O71  1  0.3257  0.4753  0.5340  1
  O  O72  1  0.3284  0.8506  0.0306  1
  O  O73  1  0.3321  0.4749  0.2484  1
  O  O74  1  0.3423  0.8361  0.4226  1
  O  O75  1  0.3424  0.4545  0.6437  1
  O  O76  1  0.3485  0.8917  0.1413  1
  O  O77  1  0.3545  0.8679  0.7503  1
  O  O78  1  0.3621  0.5033  0.9206  1
  O  O79  1  0.4433  0.1124  0.4733  1
  O  O80  1  0.4442  0.3222  0.9776  1
  O  O81  1  0.4580  0.0885  0.3618  1
  O  O82  1  0.4707  0.3146  0.2515  1
  O  O83  1  0.4867  0.1392  0.0783  1
  O  O84  1  0.4880  0.3501  0.5809  1
  O  O85  1  0.4887  0.8540  0.9196  1
  O  O86  1  0.4925  0.3623  0.8683  1
  O  O87  1  0.4934  0.1750  0.7592  1
  O  O88  1  0.5086  0.6653  0.4233  1
  O  O89  1  0.5142  0.6586  0.7507  1
  O  O90  1  0.5214  0.6704  0.0303  1
  O  O91  1  0.5276  0.8560  0.5292  1
  O  O92  1  0.5317  0.8506  0.2497  1
  O  O93  1  0.5382  0.8859  0.6397  1
  O  O94  1  0.5420  0.6541  0.1415  1
  O  O95  1  0.6409  0.1257  0.8676  1
  O  O96  1  0.6442  0.5520  0.3590  1
  O  O97  1  0.6541  0.5158  0.0795  1
  O  O98  1  0.6582  0.1411  0.5792  1
  O  O99  1  0.6718  0.5081  0.7591  1
  O  O100  1  0.6744  0.1495  0.2522  1
  O  O101  1  0.6771  0.1129  0.9776  1
  O  O102  1  0.6902  0.5616  0.4701  1
  O  O103  1  0.7785  0.7933  0.8049  1
  O  O104  1  0.7834  0.9944  0.3035  1
  O  O105  1  0.7841  0.7567  0.6934  1
  O  O106  1  0.7931  0.0171  0.1968  1
  O  O107  1  0.7971  0.9851  0.9122  1
  O  O108  1  0.7971  0.8292  0.0783  1
  O  O109  1  0.8011  0.9697  0.5801  1
  O  O110  1  0.8134  0.8244  0.4149  1
  O  O111  1  0.8324  0.3158  0.7607  1
  O  O112  1  0.8395  0.5158  0.2511  1
  O  O113  1  0.8614  0.3459  0.0802  1
  O  O114  1  0.8677  0.5166  0.8704  1
  O  O115  1  0.8686  0.5245  0.5776  1
  O  O116  1  0.8714  0.3208  0.4724  1
  O  O117  1  0.8839  0.5702  0.9795  1
  O  O118  1  0.9049  0.3714  0.3621  1
  O  O119  1  0.9545  0.2079  0.6890  1
  O  O120  1  0.9849  0.7766  0.1938  1
  O  O121  1  0.9927  0.1838  0.4143  1
  O  O122  1  0.9965  0.8096  0.9124  1
]