#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002521.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_9002521
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: g13994, Dolny Bory , Czech Republic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              66
_journal_page_last               79
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum
'Al3.968 Fe1.813 H0.384 Li0.07 Mg0.154 Na0.162 O18.43 Si4.995'
_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                   17.2232
_cell_length_b                   9.8261
_cell_length_c                   9.2989
_cell_volume                     1573.717
_database_code_amcsd             0002610
_exptl_crystal_density_diffrn    2.751
_cod_original_formula_sum
'Mg.154 Fe1.813 Li.07 Al3.968 Si4.995 O18.43 Na.162 H.384'
_cod_database_code               9002521
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 0.33698 0.00000 0.25000 0.07700 0.00741 Mg 0
FeM 0.33698 0.00000 0.25000 0.88800 0.00741 Fe 0
LiM 0.33698 0.00000 0.25000 0.03500 0.00741 Li 0
AlT11 0.25000 0.25000 0.25007 0.98400 0.00688 Al 0
FeT11 0.25000 0.25000 0.25007 0.01600 0.00688 Fe 0
SiT16 0.00000 0.50000 0.25000 0.99500 0.00582 Si 0
FeT16 0.00000 0.50000 0.25000 0.00500 0.00582 Fe 0
SiT21 0.19001 0.07904 0.00000 1.00000 0.00482 Si 0
SiT23 0.13473 -0.23442 0.00000 1.00000 0.00499 Si 0
AlT26 0.04982 0.30742 0.00000 1.00000 0.00521 Al 0
O11 0.24419 -0.10452 0.35794 1.00000 0.00863 O 0
O16 0.06097 -0.41472 0.34885 1.00000 0.00876 O 0
O13 -0.17306 -0.30569 0.35772 1.00000 0.00890 O 0
O26 0.04325 -0.24690 0.00000 1.00000 0.01325 O 0
O21 0.11960 0.18377 0.00000 1.00000 0.01295 O 0
O23 0.16227 -0.07697 0.00000 1.00000 0.01283 O 0
WatCh1 0.00000 0.00000 0.25000 0.43000 0.07800 O 2
NaCh2 0.00000 0.00000 0.00000 0.16200 0.02600 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
;
2023-05-23T09:15:38+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 0002610
