#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002519.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_9002519
loop_
_publ_author_name
'Malcherek, T.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
'Ottolini, L.'
'McCammon, C. A.'
'Carpenter, M. A.'
_publ_section_title
;
 Structural properties of ferromagnesian cordierites
 Sample: 1960728, Orijarvi, Finland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              66
_journal_page_last               79
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum
'Al3.972 Fe0.424 H0.168 Mg1.604 Na0.046 O18.5 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                   17.0994
_cell_length_b                   9.7358
_cell_length_c                   9.3360
_cell_volume                     1554.223
_database_code_amcsd             0002608
_exptl_crystal_density_diffrn    2.596
_cod_original_formula_sum        'Mg1.604 Fe.424 Al3.972 Si5 O18.5 Na.046 H.168'
_cod_database_code               9002519
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
MgM 0.33750 0.00000 0.25000 0.80200 0.00647 Mg 0
FeM 0.33750 0.00000 0.25000 0.19800 0.00647 Fe 0
AlT11 0.25000 0.25000 0.25009 0.98600 0.00589 Al 0
FeT11 0.25000 0.25000 0.25009 0.01400 0.00589 Fe 0
SiT16 0.00000 0.50000 0.25000 1.00000 0.00483 Si 0
SiT21 0.19217 0.07803 0.00000 1.00000 0.00431 Si 0
SiT23 0.13511 -0.23680 0.00000 1.00000 0.00436 Si 0
AlT26 0.05062 0.30761 0.00000 1.00000 0.00460 Al 0
O11 0.24680 -0.10308 0.35863 1.00000 0.00768 O 0
O16 0.06207 -0.41588 0.34889 1.00000 0.00767 O 0
O13 -0.17331 -0.30949 0.35834 1.00000 0.00768 O 0
O26 0.04329 -0.24819 0.00000 1.00000 0.01161 O 0
O21 0.12211 0.18473 0.00000 1.00000 0.01148 O 0
O23 0.16429 -0.07925 0.00000 1.00000 0.01124 O 0
WatCh1 0.00000 0.00000 0.25000 0.50000 0.24600 O 2
NaCh2 0.00000 0.00000 0.00000 0.04600 0.03900 Na 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
;
2023-05-23T09:15:45+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 0002608
