#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000545.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_9000545
loop_
_publ_author_name
'Cohen, J. P.'
'Ross, F. K.'
'Gibbs, G. V.'
_publ_section_title
;
 An X-Ray and neutron diffraction study of hydrous low cordierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              67
_journal_page_last               78
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum
'Al3.969 Ca0.02 Fe0.08 H1.12 K0.02 Mg1.91 Mn0.01 Na0.05 O18.56 Si5.031'
_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_length_a                   17.079
_cell_length_b                   9.730
_cell_length_c                   9.356
_cell_volume                     1554.768
_database_code_amcsd             0000556
_exptl_crystal_density_diffrn    2.566
_cod_original_formula_sum
'(Si5.031 Al3.969) (Mg1.91 Fe.08 Mn.01) Na.05 K.02 Ca.02 H1.12 O18.56'
_cod_database_code               9000545
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si11 0.00768 0.00523 0.00656 0.00109 0.00000 0.00000
Al11 0.00768 0.00523 0.00656 0.00109 0.00000 0.00000
Si16 0.00635 0.00969 0.00772 0.00000 0.00000 0.00000
Al16 0.00635 0.00969 0.00772 0.00000 0.00000 0.00000
Si21 0.00488 0.00499 0.00891 0.00025 0.00000 0.00000
Al21 0.00488 0.00499 0.00891 0.00025 0.00000 0.00000
Si26 0.00576 0.00595 0.00683 0.00017 0.00000 0.00000
Al26 0.00576 0.00595 0.00683 0.00017 0.00000 0.00000
Si23 0.00562 0.00571 0.00745 0.00076 0.00000 0.00000
Al23 0.00562 0.00571 0.00745 0.00076 0.00000 0.00000
Mg 0.00562 0.00791 0.00940 0.00000 0.00000 0.00000
Fe 0.00562 0.00791 0.00940 0.00000 0.00000 0.00000
Mn 0.00562 0.00791 0.00940 0.00000 0.00000 0.00023
O11 0.01079 0.00767 0.01122 0.00084 -0.00259 -0.00060
O16 0.00768 0.01026 0.01024 0.00076 -0.00057 -0.00346
O13 0.00961 0.00988 0.01024 -0.00143 0.00219 -0.00281
O21 0.01034 0.01161 0.01938 0.00514 0.00000 0.00000
O26 0.00606 0.01612 0.01818 -0.00219 0.00000 0.00000
O23 0.01374 0.00638 0.01867 -0.00269 0.00000 0.00000
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
Si11 0.25000 0.25000 0.25070 0.55900 ?
Al11 0.25000 0.25000 0.25070 0.44100 ?
Si16 0.00000 0.50000 0.25000 0.55900 ?
Al16 0.00000 0.50000 0.25000 0.44100 ?
Si21 0.19260 0.07800 0.00000 0.55900 ?
Al21 0.19260 0.07800 0.00000 0.44100 ?
Si26 0.05080 0.30810 0.00000 0.55900 ?
Al26 0.05080 0.30810 0.00000 0.44100 ?
Si23 -0.13520 0.23720 0.00000 0.55900 ?
Al23 -0.13520 0.23720 0.00000 0.44100 ?
Mg 0.16260 0.50000 0.25000 0.95500 ?
Fe 0.16260 0.50000 0.25000 0.04000 ?
Mn 0.16260 0.50000 0.25000 0.00500 ?
Na 0.00000 0.00000 0.00000 0.05000 0.06333
K 0.00000 0.00000 0.00000 0.02000 0.06333
Ca 0.00000 0.00000 0.00000 0.02000 0.06333
H1 -0.00290 -0.04120 0.23970 0.14000 0.06333
H2 0.01740 0.08330 0.30500 0.14000 0.06333
O11 0.24730 0.10280 0.14220 1.00000 ?
O16 0.06230 0.41610 0.15120 1.00000 ?
O13 -0.17330 0.31030 0.14160 1.00000 ?
O21 0.12220 0.18440 0.00000 1.00000 ?
O26 -0.04320 0.24780 0.00000 1.00000 ?
O23 -0.16460 0.07960 0.00000 1.00000 ?
OW 0.02700 0.00000 0.25000 0.28000 0.12412
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000556