#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005785.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_9005785
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Ar, N2, CO2 in the structural cavities of cordierite,
 an optical and X-ray single-crystal study
 Sample: White Well CO2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              233
_journal_page_last               245
_journal_paper_doi               10.1007/BF00311293
_journal_volume                  12
_journal_year                    1985
_chemical_formula_sum
'C0.45 Al4 Fe0.09 Mg1.91 Mn0.01 Na0.05 O18.9 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                   17.062
_cell_length_b                   9.722
_cell_length_c                   9.356
_cell_volume                     1551.943
_database_code_amcsd             0007367
_exptl_crystal_density_diffrn    2.608
_cod_original_formula_sum        'O18.9 Al4 Si5 Mg1.91 Fe.09 Mn.01 Na.05 C.45'
_cod_database_code               9005785
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
O11 0.24739 -0.10309 0.35886 1.00000 O 0
O16 0.06233 -0.41610 0.34913 1.00000 O 0
O13 -0.17330 -0.31015 0.35852 1.00000 O 0
O26 0.04310 -0.24773 0.00000 1.00000 O 0
O21 0.12237 0.18490 0.00000 1.00000 O 0
O23 0.16465 -0.07953 0.00000 1.00000 O 0
AlT11 0.25000 0.25000 0.25017 1.00000 Al 0
SiT16 0.00000 0.50000 0.25000 1.00000 Si 0
SiT21 0.19261 0.07809 0.00000 1.00000 Si 0
SiT23 -0.13523 0.23724 0.00000 1.00000 Si 0
AlT26 0.05091 0.30805 0.00000 1.00000 Al 0
MgM 0.33730 0.00000 0.25000 0.95500 Mg 0
FeM 0.33730 0.00000 0.25000 0.04500 Fe 0
MnM 0.33730 0.00000 0.25000 0.00500 Mn 0
NaChO 0.00000 0.00000 0.25000 0.05000 Na 0
CCh1/4 0.00000 0.00000 0.25000 0.45000 C 0
OCh1/4a 0.06160 0.00000 0.25000 0.45000 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
;
2023-05-23T09:13:35+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 0007367
