data_[Na16Ti20O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5940]
_cell_length_b [8.6742]
_cell_length_c [13.8628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Ti5O12]
_chemical_formula_sum '[Na16 Ti20 O48]'
_cell_volume [997.0408]
_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  8  0.1784  0.1365  0.0806  1
  Na  Na1  4  0.0000  0.3892  0.2500  1
  Na  Na2  4  0.0000  0.5000  0.0000  1
  Ti  Ti3  8  0.0909  0.2334  0.6637  1
  Ti  Ti4  8  0.1611  0.0147  0.3339  1
  Ti  Ti5  4  0.2500  0.2500  0.5000  1
  O  O6  8  0.0329  0.2440  0.5243  1
  O  O7  8  0.0755  0.0042  0.1814  1
  O  O8  8  0.1219  0.4482  0.6795  1
  O  O9  8  0.1398  0.2084  0.8227  1
  O  O10  8  0.1846  0.2600  0.3512  1
  O  O11  8  0.2334  0.0276  0.4746  1
]