data_1000402
_chemical_name_systematic          'Iron iron(III) fluoride dihydrate'
_chemical_formula_structural       'Fe2 F5 (H2 O)2'
_chemical_formula_sum              'H4 F5 Fe2 O2'
_publ_section_title
;
A new refinement of the crystal structure of the inverse Weberite Fe2
F5 (H2 O)2
;
loop_
_publ_author_name
  'Laligant, Y'
  'Pannetier, J'
  'Labbe, P'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    62
_journal_year                      1986
_journal_page_first                274
_journal_page_last                 277
_cell_length_a                     7.477(1)
_cell_length_b                     10.862(2)
_cell_length_c                     6.652(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       540.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.95
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  Fe3+   3.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Fe1   Fe2+   4 a 0. 0. 0. 1.  0 d
  Fe2   Fe3+   4 c 0.25 0.25 0.25 1.  0 d
  F1    F1-   16 j 0.2024(3) 0.1252(2) 0.0544(4) 1.  0 d
  F2    F1-    4 e 0. 0.25 0.3343(8) 1.  0 d
  O1    O2-    8 h 0.5 0.5690(5) 0.2034(8) 1.  2 d
  H1    H1+    8 h -1. -1. -1. 2.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Fe1   0.0081(5) 0. 0. 0.0103(6) -0.0031(6) 0.0172(7)
  Fe2   0.0057(4) 0. -0.0012(5) 0.0075(5) 0. 0.0151(7)
  F1    0.0121(11) -0.0044(9) 0.0015(10) 0.0167(12) -0.0083(12) 0.0273(16)
  F2    0.0061(20) 0. 0. 0.0201(26) 0. 0.0205(29)
  O1    0.0205(21) 0. 0. 0.0354(27) 0.0059(22) 0.0154(27)
_refine_ls_R_factor_all            0.029