#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002408.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_9002408
loop_
_publ_author_name
'Geiger, C. A.'
'Armbruster, T.'
'Khomenko, V.'
'Quartieri, S.'
_publ_section_title
;
 Cordierite I: The coordination of Fe2+
 Sample: DA-1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1255
_journal_page_last               1264
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al4 Fe0.14 Mg1.86 Na0.09 O18.58 Si5'
_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                   17.072
_cell_length_b                   9.727
_cell_length_c                   9.351
_cell_volume                     1552.821
_database_code_amcsd             0002493
_exptl_crystal_density_diffrn    2.570
_cod_original_formula_sum        'Si5 Al4 (Mg1.86 Fe.14) Na.09 O18.58'
_cod_database_code               9002408
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
Si21 0.30746 0.07779 0.00000 1.00000 Si 0
Si16 0.00000 0.00000 0.25000 1.00000 Si 0
Si23 0.36489 0.23727 0.50000 1.00000 Si 0
Al26 0.05090 0.19210 0.00000 1.00000 Al 0
Al11 0.25000 0.25000 0.25021 1.00000 Al 0
MgM 0.16264 0.00000 0.25000 0.93000 Mg 0
FeM 0.16264 0.00000 0.25000 0.07000 Fe 0
NaCH0 0.50000 0.00000 0.50000 0.09000 Na 0
OCH1 0.50000 0.00000 0.25000 0.32000 O 0
OCH2 0.44000 0.00000 0.25000 0.13000 O 0
O16 0.06225 0.08387 0.15115 1.00000 O 0
O11 0.25272 0.10278 0.14116 1.00000 O 0
O13 0.32679 0.31010 0.64158 1.00000 O 0
O21 0.37770 0.18450 0.00000 1.00000 O 0
O26 0.45699 0.24750 0.50000 1.00000 O 0
O23 0.33548 -0.07930 0.00000 1.00000 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:11+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 0002493
