data_[Cs2Fe2As2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.0017]
_cell_length_b [9.3731]
_cell_length_c [6.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsFeAsF6]
_chemical_formula_sum '[Cs2 Fe2 As2 F12]'
_cell_volume [360.1609]
_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
[
  Cs  Cs0  2  0.0000  0.0017  0.5000  1.0
  Fe  Fe1  2  0.0000  0.6779  0.0000  1.0
  As  As2  2  0.0000  0.3264  0.0000  1.0
  F  F3  4  0.1166  0.4797  0.1649  1.0
  F  F4  4  0.2181  0.8252  0.1730  1.0
  F  F5  4  0.2465  0.6928  0.7988  1.0
]