data_[Ba4Y12F44]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2704]
_cell_length_b [7.8553]
_cell_length_c [29.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaY3F11]
_chemical_formula_sum '[Ba4 Y12 F44]'
_cell_volume [1461.9805]
_cell_formula_units_Z [4]
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  4  0.2297  0.9060  0.2096  1
  Y  Y1  4  0.2350  0.9406  0.8526  1
  Y  Y2  4  0.2414  0.5899  0.9688  1
  Y  Y3  4  0.2415  0.2503  0.0863  1
  F  F4  4  0.0007  0.7578  0.0003  1
  F  F5  4  0.0155  0.4299  0.1182  1
  F  F6  4  0.0178  0.5839  0.4389  1
  F  F7  4  0.0207  0.1056  0.8910  1
  F  F8  4  0.0214  0.9334  0.5590  1
  F  F9  4  0.0446  0.3089  0.6732  1
  F  F10  4  0.0913  0.2335  0.3073  1
  F  F11  4  0.2286  0.1090  0.7939  1
  F  F12  4  0.2374  0.4207  0.0275  1
  F  F13  4  0.2407  0.1303  0.1516  1
  F  F14  4  0.2456  0.2462  0.4090  1
]