#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000602.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_9000602
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
_publ_section_title
;
 Salesite, CuIO3(OH), and Cu(IO3)2*2H2O: A comparison of the crystal
 structures and their magnetic behavior
 Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              172
_journal_page_last               179
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Cu H4 I2 O8'
_chemical_name_mineral           Cu(IO3)2*2H2O
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.34
_cell_angle_gamma                90
_cell_length_a                   6.728
_cell_length_b                   4.813
_cell_length_c                   11.165
_cell_volume                     351.788
_exptl_crystal_density_diffrn    4.242
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_613'
_[local]_cod_chemical_formula_sum_orig 'Cu I2 O8 H4'
_cod_database_code               9000602
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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 0.00000 0.00000 0.00000 ?
I 0.26058 0.36380 0.26659 ?
O1 0.47650 0.15520 0.34070 ?
O2 0.07050 0.19950 0.33640 ?
O3 0.21010 0.20780 0.11510 ?
O4 0.77910 0.23290 0.03110 ?
H1 0.82100 0.38300 0.07300 0.01013
H2 0.65500 0.27900 -0.04100 0.02533
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00868 0.01596 0.01076 0.00000 0.00180 0.00344
I 0.00695 0.01326 0.00717 -0.00064 0.00144 0.00079
O1 0.01107 0.02453 0.01853 0.00447 -0.00072 0.00238
O2 0.01194 0.02007 0.01495 -0.00335 0.00540 0.00159
O3 0.01541 0.02734 0.00897 -0.00495 0.00180 -0.00715
O4 0.01520 0.01737 0.01315 0.00399 0.00144 -0.00185