data_[Ba6Ti6Al3F33]
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
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.4356]
_cell_length_b [7.4356]
_cell_length_c [14.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Ba2Ti2AlF11]
_chemical_formula_sum '[Ba6 Ti6 Al3 F33]'
_cell_volume [685.2424]
_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  0.1498  0.0008  0.4623  1
  Ba  Ba1  3  0.2022  0.5429  0.6591  1
  Ti  Ti2  3  0.3396  0.3042  0.8755  1
  Ti  Ti3  3  0.4591  0.1164  0.7448  1
  Al  Al4  3  0.4960  0.1460  0.2061  1
  F  F5  3  0.0381  0.2702  0.8242  1
  F  F6  3  0.0456  0.6203  0.8590  1
  F  F7  3  0.0689  0.6411  0.3562  1
  F  F8  3  0.1068  0.2933  0.3597  1
  F  F9  3  0.1506  0.0507  0.9483  1
  F  F10  3  0.1682  0.5556  0.1795  1
  F  F11  3  0.3503  0.3094  0.7318  1
  F  F12  3  0.3873  0.0655  0.3173  1
  F  F13  3  0.4370  0.3588  0.2001  1
  F  F14  3  0.5659  0.2320  0.5808  1
  F  F15  3  0.5856  0.2266  0.0856  1
]