#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000752.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_9000752
loop_
_publ_author_name
'Wallace, J. H.'
'Wenk, H. R.'
_publ_section_title
;
 Structure variation in low cordierites
 Brg 50
;
_journal_name_full               'American Mineralogist'
_journal_page_first              96
_journal_page_last               111
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        'Alpe Lera Sura, Bergell Alps, Switzerland'
_chemical_formula_sum            'Al5.743 Fe0.18 H0.71 Mg1.766 O18.71 Si4.823'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.089
_cell_length_b                   9.737
_cell_length_c                   9.344
_cell_volume                     1554.800
_database_code_amcsd             0000765
_exptl_crystal_density_diffrn    2.749
_cod_original_cell_volume        1554.801
_cod_original_formula_sum        'Mg1.766 Fe.18 Al5.743 Si4.823 O18.71 H.71'
_cod_database_code               9000752
loop_
_space_group_symop_operation_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,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
-x,-y,z
1/2-x,1/2-y,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_occupancy
Mg1 0.33734 0.00000 0.25000 0.88300
Fe1 0.33734 0.00000 0.25000 0.09000
Al1 0.25011 0.25000 0.25010 0.96000
Si2 0.00000 0.50000 0.25000 0.87100
Al2 0.00000 0.50000 0.25000 0.09700
Si3 0.19236 0.07803 0.00000 0.96300
Si4 0.13526 -0.23704 0.00000 0.96500
Al5 0.05077 0.30795 0.00000 0.90300
Si5 0.05077 0.30795 0.00000 0.04800
O1 0.24695 -0.10317 0.35876 1.00000
O2 0.06199 -0.41601 0.34877 1.00000
O3 -0.17335 -0.30949 0.35847 1.00000
O4 0.04332 -0.24787 0.00000 1.00000
O5 0.12217 0.18414 0.00000 1.00000
O6 0.16438 -0.07957 0.00000 1.00000
O-H1 0.00000 0.00000 0.25000 0.60000
O-H2 0.00000 0.00000 0.00000 0.11000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000765
