data_[Na3Ca6Nb6P9S9O72]
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
  Nb  1.6000  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 [9.0168]
_cell_length_b [9.0170]
_cell_length_c [23.2793]
_cell_angle_alpha [89.9511]
_cell_angle_beta [89.8059]
_cell_angle_gamma [60.0819]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCa2Nb2P3(SO8)3]
_chemical_formula_sum '[Na3 Ca6 Nb6 P9 S9 O72]'
_cell_volume [1640.4931]
_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  0.0160  0.9840  0.0003  1
  Na  Na1  1  0.6683  0.6568  0.6587  1
  Na  Na2  1  0.6684  0.6821  0.1650  1
  Ca  Ca3  1  0.0013  0.9960  0.8539  1
  Ca  Ca4  1  0.0041  0.9945  0.1409  1
  Ca  Ca5  1  0.3298  0.3393  0.6915  1
  Ca  Ca6  1  0.6573  0.6694  0.5136  1
  Ca  Ca7  1  0.6593  0.6782  0.3195  1
  Ca  Ca8  1  0.6663  0.6715  0.0256  1
  Nb  Nb9  1  0.3221  0.3344  0.4866  1
  Nb  Nb10  1  0.3266  0.3392  0.9748  1
  Nb  Nb11  1  0.3338  0.3258  0.1895  1
  Nb  Nb12  1  0.6622  0.6605  0.8095  1
  Nb  Nb13  1  0.9955  0.9971  0.6448  1
  Nb  Nb14  1  0.9962  0.0010  0.3521  1
  P  P15  1  0.0369  0.3291  0.5876  1
  P  P16  1  0.0567  0.6095  0.0839  1
  P  P17  1  0.3291  0.6281  0.5859  1
  P  P18  1  0.3334  0.0554  0.0819  1
  P  P19  1  0.3591  0.9761  0.4163  1
  P  P20  1  0.3822  0.6625  0.9191  1
  P  P21  1  0.7090  0.0032  0.2475  1
  P  P22  1  0.7195  0.2870  0.7503  1
  P  P23  1  0.9857  0.7177  0.7509  1
  S  S24  1  0.0032  0.2890  0.2490  1
  S  S25  1  0.2884  0.7048  0.2491  1
  S  S26  1  0.2945  0.9884  0.7494  1
  S  S27  1  0.6092  0.3333  0.0830  1
  S  S28  1  0.6272  0.0447  0.5845  1
  S  S29  1  0.6582  0.9611  0.9177  1
  S  S30  1  0.6631  0.3594  0.4163  1
  S  S31  1  0.9578  0.3819  0.9172  1
  S  S32  1  0.9755  0.6648  0.4164  1
  O  O33  1  0.0016  0.8167  0.4027  1
  O  O34  1  0.0095  0.7962  0.8035  1
  O  O35  1  0.0289  0.1780  0.3010  1
  O  O36  1  0.0337  0.1555  0.5944  1
  O  O37  1  0.0503  0.7797  0.0805  1
  O  O38  1  0.1194  0.5396  0.7390  1
  O  O39  1  0.1248  0.3493  0.6379  1
  O  O40  1  0.1332  0.3711  0.9231  1
  O  O41  1  0.1509  0.5166  0.4288  1
  O  O42  1  0.1544  0.8064  0.5946  1
  O  O43  1  0.1608  0.3066  0.5315  1
  O  O44  1  0.1620  0.5027  0.1383  1
  O  O45  1  0.1643  0.5079  0.0281  1
  O  O46  1  0.1669  0.2993  0.2435  1
  O  O47  1  0.1675  0.0534  0.0810  1
  O  O48  1  0.1730  0.0042  0.3979  1
  O  O49  1  0.1765  0.7941  0.3012  1
  O  O50  1  0.1997  0.0115  0.8017  1
  O  O51  1  0.2021  0.8061  0.9119  1
  O  O52  1  0.2135  0.9563  0.6979  1
  O  O53  1  0.2143  0.8086  0.1984  1
  O  O54  1  0.2946  0.5352  0.2433  1
  O  O55  1  0.3050  0.5294  0.5311  1
  O  O56  1  0.3311  0.1592  0.4336  1
  O  O57  1  0.3314  0.1629  0.0285  1
  O  O58  1  0.3320  0.1230  0.7401  1
  O  O59  1  0.3394  0.1572  0.1387  1
  O  O60  1  0.3563  0.5205  0.6372  1
  O  O61  1  0.3722  0.4894  0.9267  1
  O  O62  1  0.4181  0.8638  0.4683  1
  O  O63  1  0.4618  0.6729  0.2581  1
  O  O64  1  0.4680  0.9135  0.3633  1
  O  O65  1  0.4681  0.6797  0.9711  1
  O  O66  1  0.4708  0.8203  0.7559  1
  O  O67  1  0.4719  0.6651  0.5750  1
  O  O68  1  0.4943  0.1346  0.9250  1
  O  O69  1  0.4967  0.8858  0.0867  1
  O  O70  1  0.5003  0.6379  0.8632  1
  O  O71  1  0.5099  0.3410  0.1366  1
  O  O72  1  0.5184  0.3249  0.0305  1
  O  O73  1  0.5188  0.3293  0.4294  1
  O  O74  1  0.5266  0.1182  0.6355  1
  O  O75  1  0.5270  0.1758  0.2399  1
  O  O76  1  0.5396  0.1561  0.5320  1
  O  O77  1  0.5427  0.3269  0.7392  1
  O  O78  1  0.6194  0.4893  0.0843  1
  O  O79  1  0.6280  0.4637  0.3652  1
  O  O80  1  0.6332  0.8783  0.8657  1
  O  O81  1  0.6609  0.8711  0.5746  1
  O  O82  1  0.6755  0.8572  0.2568  1
  O  O83  1  0.6840  0.8599  0.9690  1
  O  O84  1  0.7077  0.4763  0.7587  1
  O  O85  1  0.7120  0.4215  0.4660  1
  O  O86  1  0.7756  0.1778  0.0830  1
  O  O87  1  0.7977  0.0400  0.5896  1
  O  O88  1  0.7980  0.9968  0.9118  1
  O  O89  1  0.7997  0.1967  0.8045  1
  O  O90  1  0.8048  0.0263  0.3023  1
  O  O91  1  0.8086  0.7127  0.7604  1
  O  O92  1  0.8135  0.9843  0.1953  1
  O  O93  1  0.8196  0.1818  0.4020  1
  O  O94  1  0.8411  0.1981  0.6960  1
  O  O95  1  0.8597  0.4595  0.9687  1
  O  O96  1  0.8610  0.4610  0.2583  1
  O  O97  1  0.8618  0.4759  0.5744  1
  O  O98  1  0.8673  0.7099  0.4669  1
  O  O99  1  0.8761  0.4899  0.8648  1
  O  O100  1  0.8885  0.6117  0.0864  1
  O  O101  1  0.9090  0.6249  0.3657  1
  O  O102  1  0.9577  0.8413  0.6962  1
  O  O103  1  0.9823  0.2115  0.1977  1
  O  O104  1  0.9923  0.2076  0.9111  1
]