data_1000181
_chemical_name_systematic          'Mercury(I) pentafluoroaluminate dihydrate'
_chemical_formula_structural       'Hg2 Al F5 (H2 O)2'
_chemical_formula_sum              'H4 Al F5 Hg2 O2'
_publ_section_title
;
The Structure of Dimercury(I) Aluminium(III) Fluoride Dihydrate
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'de=Pape, R'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    37
_journal_year                      1981
_journal_page_first                2136
_journal_page_last                 2138
_cell_length_a                     9.353(5)
_cell_length_b                     9.353(5)
_cell_length_c                     7.241(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       633.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 4 c m'
_symmetry_Int_Tables_number        108
_symmetry_cell_setting             tetragonal
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'
  '-y,x,z'
  'y,-x,z'
  '1/2-y,1/2-x,z'
  '1/2+y,1/2+x,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '-x,y,1/2+z'
  'x,-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,1/2+z'
  'y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg1+   1.000
  Al3+   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   Hg1+   8 c 0.9051(1) 0.4051(1) 0. 1.  0 d
  Al1   Al3+   4 a 0. 0. 0.2674(18) 1.  0 d
  F1    F1-    4 a 0. 0. 0.0055(56) 1.  0 d
  F2    F1-   16 d 0.8100(7) -0.0273(7) 0.2600(16) 1.  0 d
  O1    O2-    8 c 0.7442(10) 0.2442(10) -0.0359(18) 1.  2 d
  H1    H1+   16 h -1. -1. -1. 1.  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   0.0213(2) -0.0051(2) -0.0048(3) 0.0213(2) -0.0048(3) 0.0265(3)
  Al1   0.0156(12) 0. 0. 0.0156(12) 0. 0.0001(33)
  F1    0.0451(50) 0. 0. 0.0451(50) 0. 0.0049(38)
  F2    0.0137(25) -0.0013(18) -0.0088(28) 0.0202(39) 0.0085(43) 0.0291(42)
  O1    0.0144(24) 0.0067(30) -0.0069(28) 0.0144(24) -0.0069(28) 0.0260(68)
_refine_ls_R_factor_all            0.0365