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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007588.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_9007588
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
_publ_section_title
;
 Structural chemistry of copper and zinc minerals. II. Stereochemistry
 of copper(II) and iodine(V) in bellingerite, 3Cu(IO3)2.2H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              965
_journal_page_last               974
_journal_paper_doi               10.1107/S0567740874004110
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        'Chuquicamata, Chile'
_chemical_formula_sum            'Cu3 H4 I6 O20'
_chemical_name_mineral           Bellingerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.096
_cell_angle_beta                 92.945
_cell_angle_gamma                96.952
_cell_length_a                   7.2560
_cell_length_b                   7.9503
_cell_length_c                   7.8559
_cell_volume                     432.702
_database_code_amcsd             0009503
_exptl_crystal_density_diffrn    4.897
_cod_original_formula_sum        'Cu3 I6 O20 H4'
_cod_database_code               9007588
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
Cu1 0.02014 0.02022 0.01669 0.00713 0.00239 0.00262
Cu2 0.02136 0.01622 0.01843 0.00531 0.00747 0.00687
I1 0.01787 0.01320 0.01441 0.00254 0.00415 0.00422
I2 0.01771 0.01458 0.01614 0.00246 0.00431 0.00384
I3 0.01677 0.01742 0.01600 0.00301 0.00382 0.00192
O1 0.02622 0.01642 0.02060 0.00055 0.00063 0.00434
O2 0.02546 0.01674 0.01903 0.00309 0.00110 0.00512
O3 0.01779 0.03343 0.02138 0.00909 0.00563 0.00754
O4 0.02379 0.01943 0.02745 0.00765 0.01231 0.00649
O5 0.02830 0.01879 0.02031 0.00086 0.00404 0.00364
O6 0.02233 0.02426 0.01799 0.00406 0.00720 0.00626
O7 0.01964 0.02459 0.02641 0.00365 0.01308 0.00882
O8 0.01907 0.02309 0.01605 0.00240 0.00678 0.00140
O9 0.02723 0.02093 0.02661 0.00130 0.00657 0.00879
Wat10 0.02442 0.01610 0.02615 0.00191 0.00821 0.00599
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.00000 0.00000 0.00000
Cu2 0.39635 0.57637 0.35154
I1 0.60934 0.13645 0.86911
I2 0.85790 0.15515 0.39779
I3 0.18703 0.40381 0.85862
O1 0.52811 0.08006 0.19016
O2 0.57102 0.17900 0.65384
O3 0.83655 0.06418 0.83178
O4 0.79211 0.37298 0.48187
O5 0.08512 0.18993 0.51917
O6 0.92966 0.19106 0.18930
O7 0.41073 0.49592 0.80969
O8 0.80763 0.45422 0.91725
O9 0.24170 0.20405 0.90261
Wat10 0.37102 0.34132 0.38730
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009503