data_[Na1Ti6O12]
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 [P1]
_cell_length_a [5.9577]
_cell_length_b [5.9650]
_cell_length_c [7.1653]
_cell_angle_alpha [85.2827]
_cell_angle_beta [77.9491]
_cell_angle_gamma [60.0727]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTi6O12]
_chemical_formula_sum '[Na1 Ti6 O12]'
_cell_volume [215.7474]
_cell_formula_units_Z [1]
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  0.3635  0.0458  0.4427  1.0
  Ti  Ti1  1  0.0012  0.0052  0.0061  1.0
  Ti  Ti2  1  0.0713  0.5167  0.6983  1.0
  Ti  Ti3  1  0.4145  0.5186  0.3011  1.0
  Ti  Ti4  1  0.4971  0.9975  0.9846  1.0
  Ti  Ti5  1  0.6025  0.4535  0.6894  1.0
  Ti  Ti6  1  0.9134  0.5268  0.3000  1.0
  O  O7  1  0.0438  0.6885  0.4504  1.0
  O  O8  1  0.1913  0.1849  0.8641  1.0
  O  O9  1  0.2067  0.6895  0.8124  1.0
  O  O10  1  0.2961  0.3124  0.1907  1.0
  O  O11  1  0.3052  0.8278  0.1433  1.0
  O  O12  1  0.4487  0.3168  0.5533  1.0
  O  O13  1  0.5588  0.6571  0.4493  1.0
  O  O14  1  0.6952  0.6929  0.8086  1.0
  O  O15  1  0.6970  0.1743  0.8656  1.0
  O  O16  1  0.7979  0.3106  0.1871  1.0
  O  O17  1  0.7991  0.8231  0.1397  1.0
  O  O18  1  0.9559  0.3190  0.5540  1.0
]