data_1000202
_chemical_name_systematic          'Mercury iron(III) fluoride dihydrate'
_chemical_formula_structural       'Hg Fe F5 (H2 O)2'
_chemical_formula_sum              'H4 F5 Fe Hg O2'
_publ_section_title
;
Structure of Mercury(II) Iron(III) Fluoride Dihydrate, Hg Fe F~5~ (H~2~
O)~2~
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Courant, E'
  'Chevalier, P'
  'de=Pape, R'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                165
_journal_page_last                 167
_cell_length_a                     10.711(2)
_cell_length_b                     6.638(1)
_cell_length_c                     4.008(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       285.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   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
  Hg1   Hg2+   2 a 0. 0. 0. 1.  0 d
  Fe1   Fe3+   2 d 0. 0.5 0.5 1.  0 d
  F1    F1-    4 h 0.1765(6) 0.5526(13) 0.5 1.  0 d
  F2    F1-    4 h 0.0309(7) 0.2186(9) 0.5 1.  0 d
  F3    F1-    2 c 0. 0.5 0. 1.  0 d
  O1    O2-    4 g 0.3071(9) 0.4376(16) 0. 1.  0 d
  H1    H1+    2 ? -1. -1. -1. 4.  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
  Hg1   0.0221(2) -0.0044(3) 0. 0.0234(2) 0. 0.0129(2)
  Fe1   0.0128(5) 0.0019(10) 0. 0.0108(5) 0. 0.0087(6)
  F1    0.0176(27) -0.0058(25) 0. 0.0417(36) 0. 0.0178(28)
  F2    0.0382(40) -0.0003(20) 0. 0.0122(21) 0. 0.0202(30)
  F3    0.0211(32) -0.0066(48) 0. 0.0390(44) 0. 0.0073(26)
  O1    0.0280(38) 0.0057(37) 0. 0.0408(37) 0. 0.0123(30)
_refine_ls_R_factor_all            0.0291