#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$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_formula_units_Z            1
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.00000 0.00000 0.00000 Cu 0
Cu2 0.39635 0.57637 0.35154 Cu 0
I1 0.60934 0.13645 0.86911 I 0
I2 0.85790 0.15515 0.39779 I 0
I3 0.18703 0.40381 0.85862 I 0
O1 0.52811 0.08006 0.19016 O 0
O2 0.57102 0.17900 0.65384 O 0
O3 0.83655 0.06418 0.83178 O 0
O4 0.79211 0.37298 0.48187 O 0
O5 0.08512 0.18993 0.51917 O 0
O6 0.92966 0.19106 0.18930 O 0
O7 0.41073 0.49592 0.80969 O 0
O8 0.80763 0.45422 0.91725 O 0
O9 0.24170 0.20405 0.90261 O 0
Wat10 0.37102 0.34132 0.38730 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:54+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009503
