data_[Cs1Fe1H2F8]
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
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0226]
_cell_length_b [5.1291]
_cell_length_c [8.3256]
_cell_angle_alpha [90.8209]
_cell_angle_beta [105.0025]
_cell_angle_gamma [110.6139]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsFeH2F8]
_chemical_formula_sum '[Cs1 Fe1 H2 F8]'
_cell_volume [192.5791]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  H  H2  2  0.2848  0.4975  0.2750  1.0
  F  F3  2  0.1886  0.2194  0.8684  1.0
  F  F4  2  0.2091  0.7858  0.9992  1.0
  F  F5  2  0.2810  0.2163  0.1859  1.0
  F  F6  2  0.3062  0.6248  0.3691  1.0
]