data_[Na36Ca12Y12Si12S24O144]
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
  Y  1.2200  1.8000  1.0400
  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 [16.3749]
_cell_length_b [9.4185]
_cell_length_c [23.4375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3CaYSi(SO6)2]
_chemical_formula_sum '[Na36 Ca12 Y12 Si12 S24 O144]'
_cell_volume [3614.6353]
_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  0.0011  0.3732  0.2555  1
  Na  Na1  4  0.0126  0.3306  0.9008  1
  Na  Na2  4  0.1464  0.4920  0.8301  1
  Na  Na3  4  0.1799  0.1521  0.0865  1
  Na  Na4  4  0.3244  0.3130  0.2347  1
  Na  Na5  4  0.3348  0.0157  0.1635  1
  Na  Na6  4  0.3454  0.3484  0.9281  1
  Na  Na7  4  0.4695  0.1797  0.0763  1
  Na  Na8  4  0.4906  0.4698  0.9962  1
  Ca  Ca9  4  0.0063  0.0022  0.8488  1
  Ca  Ca10  4  0.1681  0.4892  0.6826  1
  Ca  Ca11  4  0.3358  0.0006  0.0147  1
  Y  Y12  4  0.1689  0.4906  0.4846  1
  Y  Y13  4  0.3369  0.0006  0.3184  1
  Y  Y14  4  0.4919  0.4866  0.1505  1
  Si  Si15  4  0.3179  0.3445  0.0844  1
  Si  Si16  4  0.4880  0.1529  0.9185  1
  Si  Si17  4  0.4975  0.1897  0.2535  1
  S  S18  4  0.0197  0.3461  0.0839  1
  S  S19  4  0.1507  0.1520  0.2469  1
  S  S20  4  0.1647  0.1917  0.5844  1
  S  S21  4  0.1829  0.1549  0.9195  1
  S  S22  4  0.3324  0.3036  0.4154  1
  S  S23  4  0.3514  0.3494  0.7531  1
  O  O24  4  0.0016  0.2214  0.8127  1
  O  O25  4  0.0187  0.1877  0.0879  1
  O  O26  4  0.0576  0.4092  0.1354  1
  O  O27  4  0.0700  0.3819  0.0326  1
  O  O28  4  0.0738  0.4221  0.7493  1
  O  O29  4  0.0761  0.4353  0.4191  1
  O  O30  4  0.0897  0.0985  0.5871  1
  O  O31  4  0.0976  0.1041  0.9147  1
  O  O32  4  0.0987  0.1188  0.2959  1
  O  O33  4  0.1123  0.1000  0.1928  1
  O  O34  4  0.1522  0.2850  0.5334  1
  O  O35  4  0.1609  0.3100  0.2454  1
  O  O36  4  0.1727  0.2778  0.6360  1
  O  O37  4  0.1810  0.3155  0.9197  1
  O  O38  4  0.2193  0.1003  0.9728  1
  O  O39  4  0.2335  0.1131  0.8697  1
  O  O40  4  0.2338  0.0869  0.2522  1
  O  O41  4  0.2363  0.0976  0.5782  1
  O  O42  4  0.2613  0.4033  0.4186  1
  O  O43  4  0.2676  0.3828  0.1422  1
  O  O44  4  0.2696  0.4009  0.0263  1
  O  O45  4  0.2719  0.4210  0.7461  1
  O  O46  4  0.3225  0.2180  0.3623  1
  O  O47  4  0.3260  0.1685  0.0842  1
  O  O48  4  0.3369  0.2100  0.4653  1
  O  O49  4  0.3410  0.1916  0.7554  1
  O  O50  4  0.3906  0.4031  0.8055  1
  O  O51  4  0.4061  0.3765  0.7031  1
  O  O52  4  0.4084  0.3912  0.4137  1
  O  O53  4  0.4095  0.0951  0.2505  1
  O  O54  4  0.4128  0.4101  0.0830  1
  O  O55  4  0.4354  0.1174  0.9760  1
  O  O56  4  0.4360  0.0957  0.5785  1
  O  O57  4  0.4396  0.0842  0.8613  1
  O  O58  4  0.4878  0.2976  0.1976  1
  O  O59  4  0.4909  0.3263  0.9145  1
]