data_[Ba6Ti6F33]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.6764]
_cell_length_b [7.6764]
_cell_length_c [14.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Ba2Ti2F11]
_chemical_formula_sum '[Ba6 Ti6 F33]'
_cell_volume [717.8562]
_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
[
  Ba  Ba0  3  0.1383  0.4263  0.8113  1
  Ba  Ba1  3  0.5265  0.1565  0.6640  1
  Ti  Ti2  3  0.0186  0.5905  0.5696  1
  Ti  Ti3  3  0.2007  0.0487  0.3979  1
  F  F4  3  0.0186  0.4025  0.0007  1
  F  F5  3  0.0557  0.7632  0.4315  1
  F  F6  3  0.0868  0.0497  0.7355  1
  F  F7  3  0.1341  0.4953  0.4770  1
  F  F8  3  0.1859  0.1284  0.2599  1
  F  F9  3  0.2400  0.5267  0.2826  1
  F  F10  3  0.2853  0.1239  0.5202  1
  F  F11  3  0.3789  0.0329  0.9651  1
  F  F12  3  0.4041  0.3377  0.3789  1
  F  F13  3  0.4204  0.3720  0.8426  1
  F  F14  3  0.5442  0.2903  0.1825  1
]