data_[Na12Sc6Ga6P12S6O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  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 [8.7693]
_cell_length_b [8.7818]
_cell_length_c [22.3827]
_cell_angle_alpha [89.7247]
_cell_angle_beta [89.7078]
_cell_angle_gamma [60.0728]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2ScGaP2SO12]
_chemical_formula_sum '[Na12 Sc6 Ga6 P12 S6 O72]'
_cell_volume [1493.8304]
_cell_formula_units_Z [6]
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  0.0029  0.6330  0.7471  1
  Na  Na1  1  0.3001  0.6694  0.5814  1
  Na  Na2  1  0.3136  0.3319  0.1682  1
  Na  Na3  1  0.3344  0.3137  0.6660  1
  Na  Na4  1  0.3359  0.9618  0.4141  1
  Na  Na5  1  0.6312  0.0037  0.2490  1
  Na  Na6  1  0.6475  0.6654  0.8304  1
  Na  Na7  1  0.6654  0.6469  0.3339  1
  Na  Na8  1  0.6707  0.2987  0.0811  1
  Na  Na9  1  0.9627  0.3370  0.9136  1
  Na  Na10  1  0.9795  0.0006  0.5003  1
  Na  Na11  1  0.9974  0.9808  0.9992  1
  Sc  Sc12  1  0.0005  0.9980  0.8493  1
  Sc  Sc13  1  0.0019  0.0073  0.1504  1
  Sc  Sc14  1  0.3317  0.3325  0.0185  1
  Sc  Sc15  1  0.6663  0.6641  0.1878  1
  Sc  Sc16  1  0.6690  0.6734  0.4818  1
  Sc  Sc17  1  0.6726  0.6697  0.9799  1
  Ga  Ga18  1  0.0151  0.9974  0.6506  1
  Ga  Ga19  1  0.3317  0.3469  0.8138  1
  Ga  Ga20  1  0.3328  0.3314  0.5174  1
  Ga  Ga21  1  0.3449  0.3310  0.3172  1
  Ga  Ga22  1  0.6659  0.6663  0.6821  1
  Ga  Ga23  1  0.9972  0.9977  0.3523  1
  P  P24  1  0.0003  0.2967  0.7489  1
  P  P25  1  0.0444  0.6257  0.9138  1
  P  P26  1  0.2890  0.0080  0.2561  1
  P  P27  1  0.3025  0.7031  0.7473  1
  P  P28  1  0.3270  0.6233  0.4170  1
  P  P29  1  0.3731  0.9657  0.5838  1
  P  P30  1  0.6228  0.3341  0.9151  1
  P  P31  1  0.6268  0.0495  0.4161  1
  P  P32  1  0.6679  0.9608  0.0856  1
  P  P33  1  0.7064  0.2914  0.2536  1
  P  P34  1  0.9616  0.3739  0.0830  1
  P  P35  1  0.9626  0.6682  0.5863  1
  S  S36  1  0.0085  0.7017  0.2530  1
  S  S37  1  0.0457  0.3319  0.4155  1
  S  S38  1  0.3362  0.0429  0.9131  1
  S  S39  1  0.3710  0.6698  0.0830  1
  S  S40  1  0.6709  0.3681  0.5845  1
  S  S41  1  0.7021  0.0037  0.7474  1
  O  O42  1  0.0253  0.8081  0.9092  1
  O  O43  1  0.0262  0.1777  0.6948  1
  O  O44  1  0.0309  0.1695  0.4115  1
  O  O45  1  0.0321  0.7822  0.1982  1
  O  O46  1  0.1231  0.5116  0.8566  1
  O  O47  1  0.1272  0.3577  0.3613  1
  O  O48  1  0.1444  0.3546  0.0794  1
  O  O49  1  0.1514  0.5046  0.5788  1
  O  O50  1  0.1540  0.5334  0.9692  1
  O  O51  1  0.1561  0.3006  0.4699  1
  O  O52  1  0.1636  0.8130  0.4112  1
  O  O53  1  0.1639  0.5250  0.2590  1
  O  O54  1  0.1670  0.3176  0.7542  1
  O  O55  1  0.1734  0.0297  0.9096  1
  O  O56  1  0.1798  0.0288  0.1999  1
  O  O57  1  0.1814  0.7819  0.6914  1
  O  O58  1  0.1890  0.9798  0.5911  1
  O  O59  1  0.1947  0.8242  0.0884  1
  O  O60  1  0.2059  0.9782  0.3129  1
  O  O61  1  0.2128  0.8176  0.8021  1
  O  O62  1  0.3007  0.5433  0.4756  1
  O  O63  1  0.3090  0.1743  0.2600  1
  O  O64  1  0.3092  0.1481  0.9678  1
  O  O65  1  0.3154  0.5197  0.7539  1
  O  O66  1  0.3514  0.5106  0.3617  1
  O  O67  1  0.3539  0.1497  0.5759  1
  O  O68  1  0.3578  0.1281  0.8593  1
  O  O69  1  0.3588  0.5072  0.0797  1
  O  O70  1  0.4483  0.8503  0.5271  1
  O  O71  1  0.4537  0.6905  0.0288  1
  O  O72  1  0.4776  0.8468  0.2502  1
  O  O73  1  0.4793  0.6442  0.1366  1
  O  O74  1  0.4857  0.6844  0.7394  1
  O  O75  1  0.4907  0.8662  0.9183  1
  O  O76  1  0.4912  0.6469  0.4215  1
  O  O77  1  0.4919  0.8729  0.6381  1
  O  O78  1  0.5066  0.3560  0.5789  1
  O  O79  1  0.5071  0.1487  0.0808  1
  O  O80  1  0.5099  0.3522  0.8603  1
  O  O81  1  0.5118  0.1224  0.3590  1
  O  O82  1  0.5218  0.3069  0.2586  1
  O  O83  1  0.5247  0.1597  0.7545  1
  O  O84  1  0.5359  0.1642  0.4712  1
  O  O85  1  0.5455  0.3097  0.9740  1
  O  O86  1  0.6356  0.4840  0.6376  1
  O  O87  1  0.6424  0.8655  0.4223  1
  O  O88  1  0.6433  0.4994  0.9183  1
  O  O89  1  0.6447  0.8788  0.1436  1
  O  O90  1  0.6844  0.8502  0.0305  1
  O  O91  1  0.6863  0.4748  0.2483  1
  O  O92  1  0.6890  0.8402  0.7425  1
  O  O93  1  0.6973  0.4491  0.5302  1
  O  O94  1  0.7818  0.1815  0.1956  1
  O  O95  1  0.7868  0.0300  0.6939  1
  O  O96  1  0.8113  0.0294  0.4097  1
  O  O97  1  0.8114  0.1732  0.9101  1
  O  O98  1  0.8137  0.9710  0.8013  1
  O  O99  1  0.8247  0.1956  0.3072  1
  O  O100  1  0.8268  0.1912  0.5919  1
  O  O101  1  0.8337  0.9803  0.0884  1
  O  O102  1  0.8378  0.4854  0.7414  1
  O  O103  1  0.8453  0.6886  0.2482  1
  O  O104  1  0.8480  0.6933  0.5314  1
  O  O105  1  0.8512  0.4528  0.0255  1
  O  O106  1  0.8607  0.6409  0.9186  1
  O  O107  1  0.8642  0.4864  0.1375  1
  O  O108  1  0.8683  0.4877  0.4215  1
  O  O109  1  0.8800  0.6383  0.6436  1
  O  O110  1  0.9706  0.2202  0.8071  1
  O  O111  1  0.9749  0.8159  0.3060  1
  O  O112  1  0.9759  0.1910  0.0881  1
  O  O113  1  0.9842  0.8338  0.5921  1
]