data_[Na12Zr12Al12Si12S24O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  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 [15.1638]
_cell_length_b [8.7480]
_cell_length_c [22.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaZrAlSi(SO6)2]
_chemical_formula_sum '[Na12 Zr12 Al12 Si12 S24 O144]'
_cell_volume [3014.5692]
_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  0.0086  0.0139  0.4943  1
  Na  Na1  4  0.1640  0.4820  0.6626  1
  Na  Na2  4  0.3448  0.0005  0.8291  1
  Zr  Zr3  4  0.0053  0.0121  0.6440  1
  Zr  Zr4  4  0.1557  0.4989  0.8115  1
  Zr  Zr5  4  0.3327  0.0020  0.9781  1
  Al  Al6  4  0.1622  0.4660  0.5196  1
  Al  Al7  4  0.3351  0.0045  0.6872  1
  Al  Al8  4  0.4963  0.4977  0.3515  1
  Si  Si9  4  0.0220  0.3342  0.4170  1
  Si  Si10  4  0.1971  0.1518  0.5866  1
  Si  Si11  4  0.4876  0.2114  0.2528  1
  S  S12  4  0.1484  0.1346  0.2517  1
  S  S13  4  0.1600  0.2150  0.9189  1
  S  S14  4  0.3132  0.3661  0.4182  1
  S  S15  4  0.3247  0.2924  0.0839  1
  S  S16  4  0.3586  0.3489  0.7508  1
  S  S17  4  0.4823  0.1351  0.5851  1
  O  O18  4  0.0070  0.1875  0.6937  1
  O  O19  4  0.0138  0.1518  0.4038  1
  O  O20  4  0.0639  0.4191  0.3591  1
  O  O21  4  0.0718  0.4298  0.0776  1
  O  O22  4  0.0783  0.3952  0.7545  1
  O  O23  4  0.0801  0.1206  0.9114  1
  O  O24  4  0.0831  0.3752  0.4743  1
  O  O25  4  0.0930  0.1199  0.1974  1
  O  O26  4  0.0967  0.0750  0.5885  1
  O  O27  4  0.1036  0.0743  0.3036  1
  O  O28  4  0.1536  0.3122  0.9713  1
  O  O29  4  0.1639  0.3034  0.2565  1
  O  O30  4  0.1771  0.3047  0.8647  1
  O  O31  4  0.1865  0.3365  0.5784  1
  O  O32  4  0.2343  0.0589  0.2451  1
  O  O33  4  0.2375  0.0782  0.5269  1
  O  O34  4  0.2386  0.1116  0.9226  1
  O  O35  4  0.2434  0.3812  0.0744  1
  O  O36  4  0.2571  0.1062  0.6434  1
  O  O37  4  0.2609  0.3922  0.3642  1
  O  O38  4  0.2699  0.4199  0.7563  1
  O  O39  4  0.2700  0.4293  0.4711  1
  O  O40  4  0.3182  0.1965  0.1367  1
  O  O41  4  0.3234  0.1960  0.4226  1
  O  O42  4  0.3456  0.2003  0.0308  1
  O  O43  4  0.3494  0.1804  0.7451  1
  O  O44  4  0.3980  0.4123  0.6971  1
  O  O45  4  0.4013  0.4009  0.0888  1
  O  O46  4  0.4016  0.4352  0.4133  1
  O  O47  4  0.4031  0.1007  0.2398  1
  O  O48  4  0.4132  0.3790  0.8040  1
  O  O49  4  0.4240  0.0861  0.9219  1
  O  O50  4  0.4289  0.1088  0.5308  1
  O  O51  4  0.4416  0.0669  0.6376  1
  O  O52  4  0.4808  0.3244  0.3094  1
  O  O53  4  0.4883  0.3036  0.5904  1
]