#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016761.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_9016761
loop_
_publ_author_name
'Wallace, J. H.'
'Wenk, H. R.'
_publ_section_title
;
 Structure variation in low cordierites
 Note: sample sci 552
;
_journal_name_full               'American Mineralogist'
_journal_page_first              96
_journal_page_last               111
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        'contact of Bergell granite, Switzerland'
_chemical_formula_sum            'Al3.856 Fe0.772 H0.72 Mg1.176 O18.72 Si4.878'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_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                   17.140
_cell_length_b                   9.769
_cell_length_c                   9.321
_cell_volume                     1560.714
_database_code_amcsd             0000769
_exptl_crystal_density_diffrn    2.609
_cod_data_source_file            inputs/fixed/downloads/00/00847.cif
_cod_data_source_block           00847
_cod_original_formula_sum        'Mg1.176 Fe.772 Al3.856 Si4.878 O18.72 H.72'
_cod_database_code               9016761
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.33733 0.00000 0.25000 0.58800 Mg 0
Fe1 0.33733 0.00000 0.25000 0.38600 Fe 0
Al1 0.25000 0.25000 0.25006 0.97800 Al 0
Si2 0.00000 0.50000 0.25000 0.88000 Si 0
Al2 0.00000 0.50000 0.25000 0.09800 Al 0
Si3 0.19135 0.07844 0.00000 0.98300 Si 0
Si4 0.13502 -0.23589 0.00000 0.96900 Si 0
Al5 0.05032 0.30749 0.00000 0.90100 Al 0
Si5 0.05032 0.30749 0.00000 0.04700 Si 0
O1 0.24563 -0.10374 0.35836 1.00000 O 0
O2 0.06144 -0.41538 0.34922 1.00000 O 0
O3 -0.17322 -0.30721 0.35803 1.00000 O 0
O4 0.04348 -0.24780 0.00000 1.00000 O 0
O5 0.12130 0.18419 0.00000 1.00000 O 0
O6 0.16362 -0.07814 0.00000 1.00000 O 0
O-H1 0.00000 0.00000 0.25000 0.60000 O 1
O-H2 0.00000 0.00000 0.00000 0.12000 O 1
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
;
2023-05-10T18:57:20+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 0000769
