data_[Ba6Y3Ti6F33]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  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 [7.8219]
_cell_length_b [7.8219]
_cell_length_c [13.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Ba2YTi2F11]
_chemical_formula_sum '[Ba6 Y3 Ti6 F33]'
_cell_volume [728.4241]
_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  0.1203  0.0158  0.3295  1
  Ba  Ba1  3  0.5175  0.1959  0.8120  1
  Y  Y2  3  0.2009  0.5318  0.2217  1
  Ti  Ti3  3  0.0065  0.6440  0.8751  1
  Ti  Ti4  3  0.1169  0.4294  0.7405  1
  F  F5  3  0.0232  0.7561  0.0180  1
  F  F6  3  0.0298  0.7300  0.5202  1
  F  F7  3  0.0436  0.3570  0.3455  1
  F  F8  3  0.0549  0.9193  0.8391  1
  F  F9  3  0.0932  0.7421  0.1978  1
  F  F10  3  0.1551  0.4725  0.5782  1
  F  F11  3  0.2581  0.5891  0.0564  1
  F  F12  3  0.3657  0.1554  0.0256  1
  F  F13  3  0.3959  0.3899  0.3938  1
  F  F14  3  0.4156  0.1080  0.4951  1
  F  F15  3  0.5567  0.1664  0.2763  1
]