data_[Na21Ca10Ta2P15S3O72]
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
  Ta  1.5000  1.4500  0.8200
  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 [9.3730]
_cell_length_b [9.4015]
_cell_length_c [22.6046]
_cell_angle_alpha [89.9577]
_cell_angle_beta [89.9947]
_cell_angle_gamma [60.2638]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na21Ca10Ta2P15(SO24)3]
_chemical_formula_sum '[Na21 Ca10 Ta2 P15 S3 O72]'
_cell_volume [1729.6341]
_cell_formula_units_Z [1]
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  0.0010  0.9859  0.9996  1
  Na  Na1  1  0.0130  0.6504  0.7516  1
  Na  Na2  1  0.0368  0.6746  0.0865  1
  Na  Na3  1  0.0398  0.2899  0.5944  1
  Na  Na4  1  0.2873  0.6728  0.5880  1
  Na  Na5  1  0.2914  0.0364  0.0920  1
  Na  Na6  1  0.3173  0.3340  0.1744  1
  Na  Na7  1  0.3187  0.6985  0.9082  1
  Na  Na8  1  0.3439  0.6410  0.2625  1
  Na  Na9  1  0.3458  0.9558  0.4177  1
  Na  Na10  1  0.3500  0.3176  0.6739  1
  Na  Na11  1  0.6517  0.0112  0.2630  1
  Na  Na12  1  0.6617  0.6672  0.8255  1
  Na  Na13  1  0.6702  0.6636  0.3418  1
  Na  Na14  1  0.6719  0.2878  0.0925  1
  Na  Na15  1  0.6735  0.0360  0.5887  1
  Na  Na16  1  0.6820  0.3330  0.4185  1
  Na  Na17  1  0.7136  0.9545  0.9074  1
  Na  Na18  1  0.9686  0.3481  0.9046  1
  Na  Na19  1  0.9692  0.7108  0.4210  1
  Na  Na20  1  0.9997  0.9897  0.4996  1
  Ca  Ca21  1  0.0018  0.0027  0.1560  1
  Ca  Ca22  1  0.0026  0.0025  0.8367  1
  Ca  Ca23  1  0.3272  0.3402  0.0208  1
  Ca  Ca24  1  0.3308  0.3313  0.3174  1
  Ca  Ca25  1  0.3344  0.3299  0.8130  1
  Ca  Ca26  1  0.3384  0.3336  0.5190  1
  Ca  Ca27  1  0.6626  0.6694  0.4863  1
  Ca  Ca28  1  0.6714  0.6654  0.9846  1
  Ca  Ca29  1  0.9974  0.0054  0.6564  1
  Ca  Ca30  1  0.9993  0.0041  0.3423  1
  Ta  Ta31  1  0.6627  0.6654  0.6826  1
  Ta  Ta32  1  0.6704  0.6623  0.1825  1
  P  P33  1  0.0297  0.6441  0.9173  1
  P  P34  1  0.3170  0.6887  0.7484  1
  P  P35  1  0.3250  0.9886  0.2446  1
  P  P36  1  0.3283  0.6444  0.4153  1
  P  P37  1  0.3699  0.9642  0.5833  1
  P  P38  1  0.3712  0.6662  0.0825  1
  P  P39  1  0.6446  0.0265  0.4160  1
  P  P40  1  0.6647  0.9642  0.0835  1
  P  P41  1  0.6674  0.3694  0.5823  1
  P  P42  1  0.6858  0.3190  0.2465  1
  P  P43  1  0.6879  0.9875  0.7467  1
  P  P44  1  0.9628  0.3697  0.0820  1
  P  P45  1  0.9642  0.6649  0.5839  1
  P  P46  1  0.9893  0.3254  0.7475  1
  P  P47  1  0.9928  0.6905  0.2452  1
  S  S48  1  0.0294  0.3296  0.4195  1
  S  S49  1  0.3274  0.0317  0.9203  1
  S  S50  1  0.6409  0.3266  0.9194  1
  O  O51  1  0.0056  0.2214  0.6937  1
  O  O52  1  0.0123  0.8190  0.9142  1
  O  O53  1  0.0136  0.1795  0.4152  1
  O  O54  1  0.0145  0.7725  0.1897  1
  O  O55  1  0.1168  0.3186  0.4755  1
  O  O56  1  0.1207  0.5647  0.9762  1
  O  O57  1  0.1208  0.3414  0.3686  1
  O  O58  1  0.1263  0.3701  0.0906  1
  O  O59  1  0.1267  0.5381  0.8641  1
  O  O60  1  0.1282  0.5026  0.5909  1
  O  O61  1  0.1292  0.3660  0.7492  1
  O  O62  1  0.1437  0.5220  0.2526  1
  O  O63  1  0.1735  0.0212  0.9152  1
  O  O64  1  0.1761  0.8211  0.4148  1
  O  O65  1  0.1963  0.9878  0.5906  1
  O  O66  1  0.1968  0.8155  0.0882  1
  O  O67  1  0.2027  0.7800  0.6966  1
  O  O68  1  0.2277  0.0060  0.1881  1
  O  O69  1  0.2484  0.9528  0.2989  1
  O  O70  1  0.2553  0.7857  0.8069  1
  O  O71  1  0.3141  0.5570  0.4713  1
  O  O72  1  0.3193  0.1137  0.9776  1
  O  O73  1  0.3325  0.5497  0.3589  1
  O  O74  1  0.3376  0.5170  0.7514  1
  O  O75  1  0.3424  0.1254  0.8711  1
  O  O76  1  0.3625  0.1289  0.2502  1
  O  O77  1  0.3700  0.5032  0.0905  1
  O  O78  1  0.3709  0.1269  0.5909  1
  O  O79  1  0.4387  0.8806  0.5238  1
  O  O80  1  0.4454  0.6778  0.0238  1
  O  O81  1  0.4725  0.8618  0.9179  1
  O  O82  1  0.4877  0.6688  0.1345  1
  O  O83  1  0.4894  0.6557  0.4148  1
  O  O84  1  0.4911  0.8411  0.6332  1
  O  O85  1  0.4941  0.6685  0.7362  1
  O  O86  1  0.5023  0.1282  0.0908  1
  O  O87  1  0.5034  0.3704  0.5905  1
  O  O88  1  0.5035  0.8252  0.2388  1
  O  O89  1  0.5081  0.3513  0.2498  1
  O  O90  1  0.5142  0.1302  0.7523  1
  O  O91  1  0.5352  0.3342  0.8702  1
  O  O92  1  0.5468  0.1132  0.3596  1
  O  O93  1  0.5533  0.1248  0.4719  1
  O  O94  1  0.5697  0.3135  0.9768  1
  O  O95  1  0.6557  0.4784  0.9168  1
  O  O96  1  0.6667  0.8451  0.1353  1
  O  O97  1  0.6673  0.4968  0.2369  1
  O  O98  1  0.6673  0.8500  0.4156  1
  O  O99  1  0.6707  0.4893  0.6324  1
  O  O100  1  0.6747  0.8237  0.7389  1
  O  O101  1  0.6773  0.8781  0.0248  1
  O  O102  1  0.6809  0.4391  0.5227  1
  O  O103  1  0.7683  0.2115  0.1921  1
  O  O104  1  0.7757  0.0012  0.6919  1
  O  O105  1  0.7858  0.2477  0.3032  1
  O  O106  1  0.7976  0.9495  0.8028  1
  O  O107  1  0.8089  0.1798  0.9144  1
  O  O108  1  0.8154  0.9885  0.0892  1
  O  O109  1  0.8161  0.1962  0.5893  1
  O  O110  1  0.8172  0.0143  0.4157  1
  O  O111  1  0.8261  0.5017  0.7398  1
  O  O112  1  0.8355  0.6679  0.2357  1
  O  O113  1  0.8404  0.4899  0.1323  1
  O  O114  1  0.8460  0.6670  0.6360  1
  O  O115  1  0.8543  0.6615  0.9144  1
  O  O116  1  0.8616  0.4772  0.4182  1
  O  O117  1  0.8780  0.6777  0.5250  1
  O  O118  1  0.8795  0.4393  0.0227  1
  O  O119  1  0.9463  0.8063  0.2992  1
  O  O120  1  0.9660  0.2547  0.8060  1
  O  O121  1  0.9865  0.1967  0.0896  1
  O  O122  1  0.9893  0.8149  0.5892  1
]