#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000754.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_9000754
loop_
_publ_author_name
'Wallace, J. H.'
'Wenk, H. R.'
_publ_section_title
;
 Structure variation in low cordierites
 sci 1018
;
_journal_name_full               'American Mineralogist'
_journal_page_first              96
_journal_page_last               111
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source
'Vallun Trubinasca, Bergell Alps, Switzerland'
_chemical_formula_sum            'Al3.836 Fe1.252 H0.58 Mg1.252 O18.58 Si4.83'
_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                   17.114
_cell_length_b                   9.761
_cell_length_c                   9.333
_cell_volume                     1559.075
_database_code_amcsd             0000767
_exptl_crystal_density_diffrn    2.715
_cod_original_formula_sum        'Mg1.252 Fe1.252 Al3.836 Si4.83 O18.58 H.58'
_cod_database_code               9000754
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 0.33734 0.00000 0.25000 0.62600 Mg 0
Fe1 0.33734 0.00000 0.25000 0.62600 Fe 0
Al1 0.25000 0.25000 0.25011 0.97000 Al 0
Si2 0.00000 0.50000 0.25000 0.88400 Si 0
Al2 0.00000 0.50000 0.25000 0.09800 Al 0
Si3 0.19170 0.07839 0.00000 0.96600 Si 0
Si4 0.13508 -0.23636 0.00000 0.96000 Si 0
Al4 0.05046 0.30777 0.00000 0.89900 Al 0
Si5 0.05046 0.30777 0.00000 0.04700 Si 0
O1 0.24623 -0.10370 0.35868 1.00000 O 0
O2 0.06172 -0.41580 0.34874 1.00000 O 0
O3 -0.17323 -0.30846 0.35841 1.00000 O 0
O4 0.04332 -0.24703 0.00000 1.00000 O 0
O5 0.12135 0.18391 0.00000 1.00000 O 0
O6 0.16390 -0.07889 0.00000 1.00000 O 0
O-H1 0.00000 0.00000 0.25000 0.42000 O 1
O-H2 0.00000 0.00000 0.00000 0.16000 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
;
2023-05-10T18:46:41+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;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 0000767
