data_[Na12Y12Ti12Si12S24O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Y  1.2200  1.8000  1.0400
  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 [15.6364]
_cell_length_b [8.9875]
_cell_length_c [23.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaYTiSi(SO6)2]
_chemical_formula_sum '[Na12 Y12 Ti12 Si12 S24 O144]'
_cell_volume [3282.3913]
_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  0.0007  0.0147  0.0001  1
  Na  Na1  4  0.1711  0.4804  0.8330  1
  Na  Na2  4  0.3430  0.0068  0.1658  1
  Y  Y3  4  0.1640  0.4927  0.9797  1
  Y  Y4  4  0.3342  0.0039  0.8129  1
  Y  Y5  4  0.4981  0.4978  0.6465  1
  Ti  Ti6  4  0.0079  0.0238  0.8527  1
  Ti  Ti7  4  0.1496  0.4953  0.6860  1
  Ti  Ti8  4  0.3324  0.0061  0.0189  1
  Si  Si9  4  0.0025  0.2960  0.7479  1
  Si  Si10  4  0.0123  0.3609  0.0807  1
  Si  Si11  4  0.1872  0.1408  0.9156  1
  S  S12  4  0.1427  0.1584  0.2514  1
  S  S13  4  0.1734  0.2072  0.5843  1
  S  S14  4  0.3096  0.3424  0.0837  1
  S  S15  4  0.3406  0.2911  0.4177  1
  S  S16  4  0.3504  0.3671  0.7511  1
  S  S17  4  0.4752  0.1600  0.9190  1
  O  O18  4  0.0162  0.1821  0.8069  1
  O  O19  4  0.0637  0.3957  0.4249  1
  O  O20  4  0.0659  0.4363  0.1404  1
  O  O21  4  0.0718  0.3954  0.0285  1
  O  O22  4  0.0898  0.0545  0.9070  1
  O  O23  4  0.0898  0.1230  0.3024  1
  O  O24  4  0.0947  0.3934  0.7408  1
  O  O25  4  0.0992  0.1066  0.5894  1
  O  O26  4  0.1042  0.0977  0.1987  1
  O  O27  4  0.1491  0.3252  0.2461  1
  O  O28  4  0.1622  0.2938  0.5318  1
  O  O29  4  0.1691  0.3161  0.9192  1
  O  O30  4  0.1822  0.3076  0.6358  1
  O  O31  4  0.2299  0.0979  0.2565  1
  O  O32  4  0.2376  0.1034  0.8596  1
  O  O33  4  0.2404  0.0674  0.9730  1
  O  O34  4  0.2538  0.1162  0.5808  1
  O  O35  4  0.2584  0.3747  0.1346  1
  O  O36  4  0.2658  0.4426  0.7453  1
  O  O37  4  0.2659  0.3887  0.4235  1
  O  O38  4  0.2730  0.4064  0.0310  1
  O  O39  4  0.3151  0.1746  0.0771  1
  O  O40  4  0.3292  0.2038  0.3653  1
  O  O41  4  0.3370  0.2041  0.7553  1
  O  O42  4  0.3523  0.1943  0.4694  1
  O  O43  4  0.3971  0.4256  0.8028  1
  O  O44  4  0.3979  0.3992  0.0881  1
  O  O45  4  0.4005  0.3894  0.6991  1
  O  O46  4  0.4187  0.0530  0.5717  1
  O  O47  4  0.4200  0.3860  0.4123  1
  O  O48  4  0.4224  0.1157  0.9699  1
  O  O49  4  0.4255  0.0899  0.2542  1
  O  O50  4  0.4399  0.0918  0.8667  1
  O  O51  4  0.4763  0.3244  0.9149  1
  O  O52  4  0.4935  0.3036  0.1929  1
  O  O53  4  0.4971  0.3140  0.5872  1
]