data_[Na6Ca3Zr9P12S6O72]
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 [8.9638]
_cell_length_b [8.9642]
_cell_length_c [23.6692]
_cell_angle_alpha [90.0460]
_cell_angle_beta [90.1359]
_cell_angle_gamma [119.9563]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2CaZr3P4(SO12)2]
_chemical_formula_sum '[Na6 Ca3 Zr9 P12 S6 O72]'
_cell_volume [1647.8057]
_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  0.3238  0.6697  0.3366  1
  Na  Na1  1  0.3332  0.6609  0.8299  1
  Na  Na2  1  0.6633  0.3257  0.1694  1
  Na  Na3  1  0.6642  0.3320  0.6610  1
  Na  Na4  1  0.9889  0.9975  0.9965  1
  Na  Na5  1  0.9906  0.9912  0.4920  1
  Ca  Ca6  1  0.0015  0.9996  0.3525  1
  Ca  Ca7  1  0.3350  0.6676  0.6802  1
  Ca  Ca8  1  0.9952  0.9998  0.8562  1
  Zr  Zr9  1  0.0067  0.0085  0.1480  1
  Zr  Zr10  1  0.3297  0.6686  0.1839  1
  Zr  Zr11  1  0.3310  0.6717  0.4836  1
  Zr  Zr12  1  0.3327  0.6609  0.9816  1
  Zr  Zr13  1  0.6729  0.3344  0.5191  1
  Zr  Zr14  1  0.6732  0.3238  0.3152  1
  Zr  Zr15  1  0.6734  0.3381  0.0228  1
  Zr  Zr16  1  0.6734  0.3420  0.8156  1
  Zr  Zr17  1  0.9989  0.0005  0.6421  1
  P  P18  1  0.0017  0.2973  0.2494  1
  P  P19  1  0.0386  0.3721  0.5834  1
  P  P20  1  0.0450  0.6718  0.0826  1
  P  P21  1  0.2981  0.0028  0.2496  1
  P  P22  1  0.3334  0.3756  0.0835  1
  P  P23  1  0.3353  0.9661  0.5837  1
  P  P24  1  0.6248  0.9553  0.0828  1
  P  P25  1  0.6273  0.6645  0.5829  1
  P  P26  1  0.6609  0.0363  0.4188  1
  P  P27  1  0.6615  0.6189  0.9193  1
  P  P28  1  0.9587  0.3395  0.9191  1
  P  P29  1  0.9601  0.6214  0.4178  1
  S  S30  1  0.2971  0.2913  0.7510  1
  S  S31  1  0.3825  0.3412  0.4175  1
  S  S32  1  0.3839  0.0436  0.9183  1
  S  S33  1  0.7030  0.7021  0.2481  1
  S  S34  1  0.7066  0.0054  0.7507  1
  S  S35  1  0.9972  0.7049  0.7508  1
  O  O36  1  0.0122  0.8022  0.8019  1
  O  O37  1  0.0213  0.1890  0.5891  1
  O  O38  1  0.0240  0.8307  0.0903  1
  O  O39  1  0.0329  0.2272  0.3028  1
  O  O40  1  0.1037  0.4715  0.6374  1
  O  O41  1  0.1296  0.6438  0.1350  1
  O  O42  1  0.1347  0.5098  0.9234  1
  O  O43  1  0.1364  0.6271  0.4229  1
  O  O44  1  0.1435  0.6765  0.7464  1
  O  O45  1  0.1547  0.4610  0.5313  1
  O  O46  1  0.1552  0.6939  0.0300  1
  O  O47  1  0.1573  0.4794  0.2372  1
  O  O48  1  0.1681  0.9803  0.5898  1
  O  O49  1  0.1709  0.1962  0.0900  1
  O  O50  1  0.1941  0.9651  0.3025  1
  O  O51  1  0.1989  0.2084  0.8020  1
  O  O52  1  0.2029  0.0241  0.1968  1
  O  O53  1  0.2097  0.1851  0.6995  1
  O  O54  1  0.2120  0.1881  0.4158  1
  O  O55  1  0.2134  0.0253  0.9156  1
  O  O56  1  0.3050  0.8471  0.5315  1
  O  O57  1  0.3074  0.4613  0.0303  1
  O  O58  1  0.3240  0.4661  0.7467  1
  O  O59  1  0.3290  0.8493  0.2369  1
  O  O60  1  0.3602  0.4880  0.1356  1
  O  O61  1  0.3713  0.5012  0.4220  1
  O  O62  1  0.3718  0.9007  0.6372  1
  O  O63  1  0.3724  0.8719  0.9223  1
  O  O64  1  0.4713  0.3015  0.7549  1
  O  O65  1  0.4729  0.3287  0.4681  1
  O  O66  1  0.4730  0.1466  0.9691  1
  O  O67  1  0.4784  0.1690  0.2539  1
  O  O68  1  0.4846  0.3578  0.3657  1
  O  O69  1  0.4847  0.1491  0.5716  1
  O  O70  1  0.4863  0.1274  0.8664  1
  O  O71  1  0.4923  0.3539  0.0763  1
  O  O72  1  0.4928  0.8589  0.4232  1
  O  O73  1  0.4943  0.6312  0.9234  1
  O  O74  1  0.5130  0.8700  0.1350  1
  O  O75  1  0.5278  0.6782  0.2384  1
  O  O76  1  0.5289  0.6304  0.6370  1
  O  O77  1  0.5324  0.8573  0.7462  1
  O  O78  1  0.5365  0.8440  0.0298  1
  O  O79  1  0.5377  0.6934  0.5310  1
  O  O80  1  0.6406  0.1256  0.3637  1
  O  O81  1  0.6409  0.5099  0.8647  1
  O  O82  1  0.6429  0.1353  0.0757  1
  O  O83  1  0.6589  0.5132  0.5713  1
  O  O84  1  0.6675  0.1467  0.4695  1
  O  O85  1  0.6684  0.5166  0.9709  1
  O  O86  1  0.6851  0.5276  0.2526  1
  O  O87  1  0.6953  0.1683  0.7549  1
  O  O88  1  0.7712  0.8017  0.2995  1
  O  O89  1  0.7890  0.9886  0.8016  1
  O  O90  1  0.8043  0.9739  0.0904  1
  O  O91  1  0.8106  0.8307  0.5891  1
  O  O92  1  0.8131  0.7889  0.1978  1
  O  O93  1  0.8132  0.0253  0.6992  1
  O  O94  1  0.8216  0.0225  0.4172  1
  O  O95  1  0.8222  0.7937  0.9183  1
  O  O96  1  0.8321  0.5295  0.7544  1
  O  O97  1  0.8370  0.3162  0.2533  1
  O  O98  1  0.8471  0.3263  0.9708  1
  O  O99  1  0.8501  0.5222  0.4693  1
  O  O100  1  0.8540  0.3388  0.5728  1
  O  O101  1  0.8644  0.5089  0.0767  1
  O  O102  1  0.8666  0.5110  0.3637  1
  O  O103  1  0.8668  0.3563  0.8648  1
  O  O104  1  0.9753  0.1801  0.1965  1
  O  O105  1  0.9762  0.7904  0.6993  1
  O  O106  1  0.9794  0.7985  0.4167  1
  O  O107  1  0.9799  0.1829  0.9179  1
]