#------------------------------------------------------------------------------
#$Date: 2014-10-25 19:56:42 +0100 (Sat, 25 Oct 2014) $
#$Revision: 125874 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007728.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007728
loop_
_publ_author_name
'Leblanc, M.'
'Ferey, G.'
_publ_section_title
;
 Room-temperature structure of diaquaoctafluorocopper(II)diiron(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              13
_journal_page_last               15
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     CuFe2F8(H2O)2
_chemical_formula_sum            'Cu F8 Fe2 H4 O2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.52
_cell_angle_gamma                90
_cell_length_a                   7.541
_cell_length_b                   7.501
_cell_length_c                   13.027
_cell_volume                     736.842
_exptl_crystal_density_diffrn    3.275
_[local]_cod_chemical_formula_sum_orig 'Cu Fe2 F8 O2 H4'
_cod_database_code               9007728
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.25000 0.25000 0.00000 0.01444
Fe 0.25000 0.04490 0.25260 0.00811
F1 0.30160 0.29640 0.26800 0.01874
F2 0.25360 0.07520 0.10650 0.02077
F3 0.24700 0.02430 0.39770 0.02242
F4 0.00000 0.09870 0.25000 0.02115
F5 0.00000 0.49460 0.25000 0.01988
OW 0.49340 0.25000 0.50140 0.03736
H1 0.42000 0.17000 0.46100 0.02533
H2 0.07300 0.16600 0.45800 0.02533
_journal_paper_doi 10.1107/S0108270189004415