data_[Na6Ca9Sn3S18O72]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.0708]
_cell_length_b [9.0708]
_cell_length_c [23.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Na2Ca3Sn(SO4)6]
_chemical_formula_sum '[Na6 Ca9 Sn3 S18 O72]'
_cell_volume [1709.7895]
_cell_formula_units_Z [3]
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  1  0.0000  0.0000  0.0033  1
  Na  Na1  1  0.0000  0.0000  0.5044  1
  Na  Na2  1  0.3333  0.6667  0.1727  1
  Na  Na3  1  0.3333  0.6667  0.6565  1
  Na  Na4  1  0.6667  0.3333  0.3369  1
  Na  Na5  1  0.6667  0.3333  0.8268  1
  Ca  Ca6  1  0.0000  0.0000  0.1485  1
  Ca  Ca7  1  0.0000  0.0000  0.6451  1
  Ca  Ca8  1  0.3333  0.6667  0.3185  1
  Ca  Ca9  1  0.3333  0.6667  0.5141  1
  Ca  Ca10  1  0.3333  0.6667  0.8129  1
  Ca  Ca11  1  0.6667  0.3333  0.1857  1
  Ca  Ca12  1  0.6667  0.3333  0.4833  1
  Ca  Ca13  1  0.6667  0.3333  0.6811  1
  Ca  Ca14  1  0.6667  0.3333  0.9829  1
  Sn  Sn15  1  0.0000  0.0000  0.3497  1
  Sn  Sn16  1  0.0000  0.0000  0.8470  1
  Sn  Sn17  1  0.3333  0.6667  0.0148  1
  S  S18  3  0.0308  0.6756  0.4130  1
  S  S19  3  0.0418  0.3637  0.9160  1
  S  S20  3  0.2919  0.0014  0.2517  1
  S  S21  3  0.2932  0.2884  0.7527  1
  S  S22  3  0.3668  0.3427  0.0797  1
  S  S23  3  0.3679  0.0315  0.5832  1
  O  O24  3  0.0037  0.8076  0.0834  1
  O  O25  3  0.0115  0.8102  0.7050  1
  O  O26  3  0.0143  0.2073  0.2017  1
  O  O27  3  0.0172  0.8388  0.4077  1
  O  O28  3  0.0283  0.1896  0.9121  1
  O  O29  3  0.1134  0.6589  0.3631  1
  O  O30  3  0.1256  0.4671  0.8673  1
  O  O31  3  0.1312  0.7033  0.4636  1
  O  O32  3  0.1410  0.4906  0.5806  1
  O  O33  3  0.1479  0.4413  0.9686  1
  O  O34  3  0.1500  0.6944  0.7586  1
  O  O35  3  0.1520  0.4591  0.2566  1
  O  O36  3  0.1531  0.6465  0.0742  1
  O  O37  3  0.1958  0.0136  0.5853  1
  O  O38  3  0.2056  0.0212  0.3037  1
  O  O39  3  0.2127  0.1851  0.8076  1
  O  O40  3  0.4493  0.3263  0.0296  1
  O  O41  3  0.4528  0.1303  0.5332  1
  O  O42  3  0.4610  0.1570  0.2502  1
  O  O43  3  0.4630  0.3045  0.7524  1
  O  O44  3  0.4635  0.1139  0.6345  1
  O  O45  3  0.4658  0.3691  0.1304  1
  O  O46  3  0.4705  0.1286  0.9227  1
  O  O47  3  0.4711  0.3283  0.4170  1
]