#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/42/9004264.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_9004264
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral
 framework mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              313
_journal_page_last               319
_journal_volume                  31
_journal_year                    1993
_chemical_formula_sum            'Ca2 Cr H2 I2 O11'
_chemical_name_mineral           Dietzeite
_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                 106.62
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.118
_cell_length_b                   7.238
_cell_length_c                   13.965
_cell_volume                     979.988
_database_code_amcsd             0005297
_exptl_crystal_density_diffrn    3.822
_cod_original_formula_sum        'I2 Cr Ca2 O11 H2'
_cod_database_code               9004264
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
I1 0.05005 0.20302 0.77376 1.00000 0.00950 I 0
I2 0.25614 0.23921 0.57448 1.00000 0.01030 I 0
Cr 0.43076 -0.20290 0.57850 1.00000 0.01130 Cr 0
Ca1 0.69940 0.08520 0.70392 1.00000 0.01190 Ca 0
Ca2 0.89940 0.25630 0.48855 1.00000 0.01170 Ca 0
O1 0.12680 0.40820 0.84130 1.00000 0.01630 O 0
O2 -0.05040 0.30570 0.65810 1.00000 0.01740 O 0
O3 0.27440 0.29990 0.70330 1.00000 0.01700 O 0
O4 0.46640 -0.00910 0.64560 1.00000 0.01790 O 0
O5 0.35240 -0.34670 0.63570 1.00000 0.02030 O 0
O6 0.12900 0.05950 0.56390 1.00000 0.01620 O 0
O7 0.68130 0.15380 0.53010 1.00000 0.01830 O 0
O8 0.86680 0.59100 0.49520 1.00000 0.01550 O 0
O9 0.90600 0.18310 0.82500 1.00000 0.01340 O 0
O10 0.57180 -0.29240 0.56560 1.00000 0.02670 O 0
Wat 0.61090 0.38660 0.68370 1.00000 0.03180 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
;
2023-05-10T18:48:50+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 0005297
