#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000997.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_9000997
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Role of Na in the structure of low-cordierite: A single-crystal X-ray study
 Sample: from a pelitic schist, south-central Maine, USA (Ferry)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              746
_journal_page_last               757
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
'Al3.84 Be0.16 Fe0.58 H0.85 Li0.36 Mg1.06 Na0.36 O18.85 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                   17.056
_cell_length_b                   9.783
_cell_length_c                   9.335
_cell_volume                     1557.627
_database_code_amcsd             0001019
_exptl_crystal_density_diffrn    2.630
_cod_original_formula_sum
'O18.85 Al3.84 Be.16 Si5 (Mg1.06 Fe.58 Li.36) Na.36 H.85'
_cod_database_code               9000997
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
O11 0.24549 -0.10446 0.35842 1.00000
O16 0.06140 -0.41540 0.34868 1.00000
O13 -0.17273 -0.30701 0.35842 1.00000
O26 0.04256 -0.24250 0.00000 1.00000
O21 0.11916 0.18157 0.00000 1.00000
O23 0.16287 -0.07747 0.00000 1.00000
Al11 0.25000 0.25000 0.25018 0.92000
Be11 0.25000 0.25000 0.25018 0.08000
Si16 0.00000 0.50000 0.25000 1.00000
Si21 0.19140 0.07894 0.00000 1.00000
Si23 -0.13524 0.23542 0.00000 1.00000
Al26 0.05052 0.30935 0.00000 1.00000
Mg 0.33680 0.00000 0.25000 0.53000
Fe 0.33680 0.00000 0.25000 0.29000
Li 0.33680 0.00000 0.25000 0.18000
NaCh0 0.00000 0.00000 0.00000 0.36000
O-HCh1 0.00000 0.00000 0.25000 0.85000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'OHCh1' -> 'O-HCh1'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001019
