data_[Ba12Si4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6735]
_cell_length_b [4.7647]
_cell_length_c [11.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3SiF]
_chemical_formula_sum '[Ba12 Si4 F4]'
_cell_volume [809.1155]
_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  0.1240  0.0000  0.9411  1.0
  Ba  Ba1  4  0.1303  0.5000  0.3290  1.0
  Ba  Ba2  4  0.1305  0.5000  0.6509  1.0
  Si  Si3  4  0.0300  0.0000  0.4219  1.0
  F  F4  4  0.1861  0.5000  0.9143  1.0
]