data_[Na36Ca12Sc12Si12S24O144]
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
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.1206]
_cell_length_b [9.2631]
_cell_length_c [22.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3CaScSi(SO6)2]
_chemical_formula_sum '[Na36 Ca12 Sc12 Si12 S24 O144]'
_cell_volume [3431.1613]
_cell_formula_units_Z [12]
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  4  0.0024  0.3699  0.2530  1
  Na  Na1  4  0.0143  0.3247  0.9059  1
  Na  Na2  4  0.1527  0.4926  0.8322  1
  Na  Na3  4  0.1762  0.1475  0.0864  1
  Na  Na4  4  0.3203  0.3141  0.2397  1
  Na  Na5  4  0.3314  0.0089  0.1653  1
  Na  Na6  4  0.3426  0.3517  0.9240  1
  Na  Na7  4  0.4731  0.1825  0.0774  1
  Na  Na8  4  0.4948  0.4792  0.9981  1
  Ca  Ca9  4  0.0065  0.0006  0.3494  1
  Ca  Ca10  4  0.1672  0.4916  0.6830  1
  Ca  Ca11  4  0.3350  0.0003  0.5157  1
  Sc  Sc12  4  0.1694  0.4925  0.4835  1
  Sc  Sc13  4  0.3433  0.0031  0.3173  1
  Sc  Sc14  4  0.4890  0.4818  0.1502  1
  Si  Si15  4  0.3157  0.3521  0.0847  1
  Si  Si16  4  0.4877  0.1479  0.9197  1
  Si  Si17  4  0.4972  0.1946  0.2536  1
  S  S18  4  0.0209  0.3436  0.0831  1
  S  S19  4  0.1509  0.1449  0.2472  1
  S  S20  4  0.1629  0.1989  0.5831  1
  S  S21  4  0.1866  0.1547  0.9179  1
  S  S22  4  0.3297  0.3001  0.4149  1
  S  S23  4  0.3538  0.3470  0.7515  1
  O  O24  4  0.0042  0.2166  0.8132  1
  O  O25  4  0.0201  0.1825  0.0877  1
  O  O26  4  0.0571  0.4088  0.1361  1
  O  O27  4  0.0724  0.4216  0.7482  1
  O  O28  4  0.0737  0.3802  0.0314  1
  O  O29  4  0.0776  0.4416  0.4230  1
  O  O30  4  0.0849  0.1084  0.5862  1
  O  O31  4  0.0982  0.1195  0.2979  1
  O  O32  4  0.1002  0.1029  0.9129  1
  O  O33  4  0.1095  0.0890  0.1931  1
  O  O34  4  0.1513  0.2966  0.5317  1
  O  O35  4  0.1622  0.3048  0.2444  1
  O  O36  4  0.1737  0.2830  0.6363  1
  O  O37  4  0.1840  0.3185  0.9195  1
  O  O38  4  0.2213  0.0984  0.9727  1
  O  O39  4  0.2341  0.1008  0.5767  1
  O  O40  4  0.2344  0.0766  0.2537  1
  O  O41  4  0.2396  0.1144  0.8678  1
  O  O42  4  0.2548  0.3953  0.4186  1
  O  O43  4  0.2644  0.3795  0.1436  1
  O  O44  4  0.2653  0.4188  0.0265  1
  O  O45  4  0.2720  0.4149  0.7444  1
  O  O46  4  0.3199  0.2084  0.3616  1
  O  O47  4  0.3267  0.1750  0.0821  1
  O  O48  4  0.3395  0.2091  0.4666  1
  O  O49  4  0.3469  0.1857  0.7545  1
  O  O50  4  0.3911  0.4046  0.8054  1
  O  O51  4  0.4044  0.3939  0.4114  1
  O  O52  4  0.4064  0.0997  0.2533  1
  O  O53  4  0.4096  0.3781  0.7009  1
  O  O54  4  0.4116  0.4242  0.0865  1
  O  O55  4  0.4338  0.1172  0.9773  1
  O  O56  4  0.4363  0.0973  0.5769  1
  O  O57  4  0.4378  0.0723  0.8612  1
  O  O58  4  0.4843  0.3061  0.1961  1
  O  O59  4  0.4905  0.3229  0.9139  1
]