data_[Ba2Bi2S4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1813]
_cell_length_b [4.1813]
_cell_length_c [14.5973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaBiS2F]
_chemical_formula_sum '[Ba2 Bi2 S4 F2]'
_cell_volume [255.2049]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.3875  1.0
  Bi  Bi1  2  0.0000  0.5000  0.8766  1.0
  S  S2  2  0.0000  0.5000  0.1046  1.0
  S  S3  2  0.0000  0.5000  0.7048  1.0
  F  F4  2  0.0000  0.0000  0.5000  1.0
]