data_[Ba6Y3W6F33]
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
  W  2.3600  1.3500  0.7667
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.8821]
_cell_length_b [7.8821]
_cell_length_c [15.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Ba2YW2F11]
_chemical_formula_sum '[Ba6 Y3 W6 F33]'
_cell_volume [815.5982]
_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  0.0452  0.1260  0.0090  1
  Ba  Ba1  3  0.4954  0.1945  0.8022  1
  Y  Y2  3  0.1632  0.4621  0.2193  1
  W  W3  3  0.0084  0.6349  0.8979  1
  W  W4  3  0.1032  0.4928  0.7339  1
  F  F5  3  0.0206  0.7753  0.4987  1
  F  F6  3  0.0424  0.6557  0.2425  1
  F  F7  3  0.0767  0.7250  0.6743  1
  F  F8  3  0.0768  0.1710  0.5248  1
  F  F9  3  0.0885  0.8227  0.0709  1
  F  F10  3  0.1777  0.5058  0.5827  1
  F  F11  3  0.2758  0.6791  0.4162  1
  F  F12  3  0.3323  0.0841  0.6369  1
  F  F13  3  0.4133  0.0764  0.4539  1
  F  F14  3  0.4416  0.1785  0.0352  1
  F  F15  3  0.5644  0.2063  0.2595  1
]