data_[Na12Sc12Ti12Si12S24O144]
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
  Ti  1.5400  1.4000  0.8517
  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 [15.2740]
_cell_length_b [8.7820]
_cell_length_c [22.7511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaScTiSi(SO6)2]
_chemical_formula_sum '[Na12 Sc12 Ti12 Si12 S24 O144]'
_cell_volume [3051.6141]
_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  0.0023  0.0154  0.0032  1
  Na  Na1  4  0.1704  0.4797  0.8353  1
  Na  Na2  4  0.3442  0.0065  0.1685  1
  Sc  Sc3  4  0.1620  0.4872  0.9790  1
  Sc  Sc4  4  0.3349  0.0037  0.8123  1
  Sc  Sc5  4  0.4981  0.4992  0.1464  1
  Ti  Ti6  4  0.0069  0.0170  0.8540  1
  Ti  Ti7  4  0.1528  0.4968  0.6865  1
  Ti  Ti8  4  0.3320  0.0015  0.0201  1
  Si  Si9  4  0.0156  0.3544  0.0814  1
  Si  Si10  4  0.1895  0.1432  0.9146  1
  Si  Si11  4  0.4995  0.2069  0.2479  1
  S  S12  4  0.1431  0.1522  0.2505  1
  S  S13  4  0.1709  0.2113  0.5831  1
  S  S14  4  0.3088  0.3492  0.0833  1
  S  S15  4  0.3373  0.2892  0.4172  1
  S  S16  4  0.3531  0.3642  0.7506  1
  S  S17  4  0.4759  0.1544  0.9178  1
  O  O18  4  0.0007  0.1741  0.0885  1
  O  O19  4  0.0144  0.1819  0.8083  1
  O  O20  4  0.0652  0.4334  0.1417  1
  O  O21  4  0.0672  0.4008  0.4237  1
  O  O22  4  0.0753  0.3904  0.0256  1
  O  O23  4  0.0895  0.1207  0.3039  1
  O  O24  4  0.0910  0.0556  0.9093  1
  O  O25  4  0.0930  0.3929  0.7421  1
  O  O26  4  0.0942  0.1093  0.5878  1
  O  O27  4  0.1011  0.0930  0.1971  1
  O  O28  4  0.1519  0.3221  0.2462  1
  O  O29  4  0.1625  0.3030  0.5298  1
  O  O30  4  0.1738  0.3250  0.9188  1
  O  O31  4  0.1805  0.3098  0.6366  1
  O  O32  4  0.2316  0.0860  0.2552  1
  O  O33  4  0.2399  0.0703  0.9740  1
  O  O34  4  0.2438  0.1015  0.8574  1
  O  O35  4  0.2526  0.1163  0.5806  1
  O  O36  4  0.2569  0.3836  0.1361  1
  O  O37  4  0.2588  0.3848  0.4234  1
  O  O38  4  0.2670  0.4428  0.7458  1
  O  O39  4  0.2694  0.4127  0.0295  1
  O  O40  4  0.3147  0.1782  0.0785  1
  O  O41  4  0.3288  0.1976  0.3639  1
  O  O42  4  0.3392  0.1971  0.7544  1
  O  O43  4  0.3516  0.1929  0.4709  1
  O  O44  4  0.3992  0.4097  0.0871  1
  O  O45  4  0.3994  0.4231  0.8038  1
  O  O46  4  0.4049  0.3897  0.6972  1
  O  O47  4  0.4168  0.3899  0.4128  1
  O  O48  4  0.4187  0.0920  0.2542  1
  O  O49  4  0.4202  0.0579  0.5744  1
  O  O50  4  0.4233  0.1120  0.9706  1
  O  O51  4  0.4394  0.0847  0.8643  1
  O  O52  4  0.4759  0.3230  0.9139  1
  O  O53  4  0.4906  0.3107  0.1910  1
]