#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000218
loop_
_publ_author_name
'Courant, E'
'Fourquet, J L'
'De Pape, R'
_publ_section_title
;
The crystal structure of Hg₂ Fe F₅ (O H)₂ (H₂O)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              343
_journal_page_last               346
_journal_paper_doi               10.1016/0022-4596(85)90285-3
_journal_volume                  60
_journal_year                    1985
_chemical_formula_structural     'Hg2 Fe F5 (O H)2 (H2 O)'
_chemical_formula_sum            'F5 Fe H4 Hg2 O3'
_chemical_name_systematic
;
Dimercury iron pentafluoride dihydroxide hydrate
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.505(1)
_cell_length_b                   11.823(3)
_cell_length_c                   3.941(2)
_cell_volume                     349.7
_refine_ls_R_factor_all          0.0621
_cod_original_formula_sum        'H4 F5 Fe Hg2 O3'
_cod_database_code               1000218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
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 0.0059(4) -0.0005(1) 0. 0.0130(5) 0. 0.0133(4)
Fe1 0.0001(11) 0. 0. 0.0053(12) 0. 0.0051(11)
F1 0.0355(82) 0. 0. 0.0359(76) 0. 0.0071(53)
F2 0.0260(41) -0.023(3) 0. 0.0313(39) 0. 0.0211(37)
O1 0.0127(49) 0. 0. 0.0138(44) 0. 0.0335(66)
O2 0.0262(165) 0. 0. 0.0087(107) 0. 0.1110(387)
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+ 4 f 0.25 0.25 0.5 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 2 d 0. 0. 0.5 1. 0 d
F2 F1- 8 p 0.1784(10) 0.1137(6) 0. 1. 0 d
O1 O2- 4 j 0. 0.3228(8) 0.5 1. 1 d
O2 O2- 4 i 0. 0.4729(24) 0. 0.5 2 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
