data_[Na12La4Ti4Si8S4O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  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 [15.6514]
_cell_length_b [9.6270]
_cell_length_c [9.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3LaTiSi2SO12]
_chemical_formula_sum '[Na12 La4 Ti4 Si8 S4 O48]'
_cell_volume [1186.4777]
_cell_formula_units_Z [4]
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  0.1875  0.0659  0.1012  1
  Na  Na1  4  0.2653  0.2431  0.5337  1
  Na  Na2  4  0.3193  0.4354  0.8874  1
  La  La3  4  0.4060  0.2346  0.3559  1
  Ti  Ti4  4  0.0891  0.7839  0.1170  1
  Si  Si5  4  0.3381  0.1203  0.9394  1
  Si  Si6  4  0.4982  0.4506  0.7543  1
  S  S7  4  0.1579  0.4260  0.0484  1
  O  O8  4  0.0639  0.3697  0.0288  1
  O  O9  4  0.0673  0.0625  0.7125  1
  O  O10  4  0.0874  0.8652  0.9364  1
  O  O11  4  0.1590  0.4199  0.5615  1
  O  O12  4  0.1649  0.3832  0.9074  1
  O  O13  4  0.2431  0.3665  0.2159  1
  O  O14  4  0.2436  0.2049  0.7629  1
  O  O15  4  0.3203  0.1426  0.0880  1
  O  O16  4  0.3255  0.0432  0.3893  1
  O  O17  4  0.4235  0.6500  0.0965  1
  O  O18  4  0.4349  0.4580  0.3056  1
  O  O19  4  0.4554  0.1986  0.0077  1
]