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#------------------------------------------------------------------------------
#$Date: 2009-06-11 11:54:37 +0300 (Thu, 11 Jun 2009) $
#$Revision: 808 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/9003354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9003354
_chemical_name 'Mordenite'
loop_
_publ_author_name
'Simoncic P'
'Armbruster T'
_journal_name_full "American Mineralogist"
_journal_volume 89
_journal_year 2004
_journal_page_first 421
_journal_page_last 431
_publ_section_title
;
Peculiarity and defect structure of the natural and synthetic zeolite mordenite
A single-crystal X-ray study
Sample: natural
;
_chemical_formula_sum 'K.24 Ca.466 Na.69 Si10.044 Al1.956 O31.18 H34'
_cell_length_a 18.096
_cell_length_b 20.473
_cell_length_c 7.515
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2784.153
_symmetry_space_group_name_H-M 'C m c 21'
loop_
_symmetry_equiv_pos_as_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,z'
'1/2-x,1/2+y,z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
K(12MRc) 0.00000 0.18800 0.78200 0.24000 0.08486
Ca(8MRc) 0.00000 0.50000 0.50000 0.46600 0.06193
Na1a(12MRc) 0.00000 -0.02210 0.26700 0.24000 0.04306
Na1b(12MRc) 0.00000 -0.02100 0.16600 0.10000 0.03040
Na2a(12MRc) 0.00000 0.15200 0.69100 0.24000 0.10005
Na2b(12MRc) 0.00000 0.13000 0.53600 0.11000 0.08232
SiT1 0.30126 0.07249 0.04190 0.81400 0.01494
SiT1* -0.30126 -0.07249 -0.04190 0.81400 0.01494
SiT2 0.30343 0.30905 0.04570 0.81400 0.01672
SiT2 -0.30343 -0.30905 -0.04570 0.81400 0.01672
SiT3 0.08719 0.38323 0.25000 0.81400 0.01355
SiT4 0.08636 0.22720 0.25000 0.81400 0.01444
AlT1 0.30126 0.07249 0.04190 0.15900 0.01494
AlT1* -0.30126 -0.07249 -0.04190 0.15900 0.01494
AlT2 0.30343 0.30905 0.04570 0.15900 0.01672
AlT2 -0.30343 -0.30905 -0.04570 0.15900 0.01672
AlT3 0.08719 0.38323 0.25000 0.15900 0.01355
AlT4 0.08636 0.22720 0.25000 0.15900 0.01444
SiT1B 0.30126 0.07249 -0.04190 0.02300 0.03002
SiT1B -0.30126 -0.07249 0.04190 0.02300 0.03002
SiT2B -0.30343 -0.30905 0.04570 0.02300 0.03002
SiT2B* 0.30343 0.30905 -0.04570 0.02300 0.03002
SiT3B 0.08719 0.38323 0.75000 0.02300 0.03002
SiT4B 0.08636 0.22720 0.75000 0.02300 0.03002
AlT1B 0.30126 0.07249 -0.04190 0.00400 0.03002
AlT1B -0.30126 -0.07249 0.04190 0.00400 0.03002
AlT2B -0.30343 -0.30905 0.04570 0.00400 0.03002
AlT2B* 0.30343 0.30905 -0.04570 0.00400 0.03002
AlT3B 0.08719 0.38323 0.75000 0.00400 0.03002
AlT4B 0.08636 0.22720 0.75000 0.00400 0.03002
O1 0.12390 0.41610 0.42900 0.97300 0.03584
O1 -0.12390 -0.41610 -0.42900 0.97300 0.03584
O2 0.12280 0.19410 0.42680 0.97300 0.03686
O2 -0.12280 -0.19410 -0.42680 0.97300 0.03686
O3 0.23720 0.12270 0.98580 0.97300 0.04483
O3 -0.23720 -0.12270 -0.98580 0.97300 0.04483
O4 0.09760 0.30480 0.23200 0.97300 0.03420
O5 0.16980 0.19490 0.75000 0.97300 0.04217
O6 0.17770 0.42030 0.75000 0.97300 0.03356
O7 0.26860 0.00000 0.00000 0.97300 0.03065
O8a 0.24010 0.25970 0.52900 0.25000 0.02153
O8b -0.24010 -0.25970 -0.52900 0.25000 0.02153
O8b 0.24500 0.25100 0.47500 0.25000 0.02153
O8d -0.24500 -0.25100 -0.47500 0.25000 0.02153
O9 0.00000 0.40580 0.25000 0.97300 0.02698
O10 0.00000 0.20540 0.25000 0.97300 0.03166
O1B 0.12390 0.41610 -0.42900 0.02700 0.03002
O1B -0.12390 -0.41610 0.42900 0.02700 0.03002
O2B 0.12280 0.19410 -0.42680 0.02700 0.03002
O2B -0.12280 -0.19410 0.42680 0.02700 0.03002
O3B 0.23720 0.12270 -0.98580 0.02700 0.03002
O3B -0.23720 -0.12270 0.98580 0.02700 0.03002
O4B 0.09760 0.30480 -0.23200 0.02700 0.03002
O5B 0.16980 0.19490 0.25000 0.02700 0.03002
O6B 0.17770 0.42030 0.25000 0.02700 0.03002
O7B 0.26860 0.00000 0.50000 0.02700 0.03002
O9B 0.00000 0.40580 0.75000 0.02700 0.03002
O10B 0.00000 0.20540 0.75000 0.02700 0.03002
Wat1(8MRb) 0.00000 0.43150 0.75100 1.00000 0.08739
Wat2(12MRc) 0.36900 0.49200 0.75000 0.08000 0.06206
Wat3(12MRc) 0.37340 0.52900 0.71500 0.53000 0.08739
Wat4(12MRc) 0.00000 0.07100 0.06400 0.80000 0.12994
Wat5(12MRc) 0.09100 0.06000 -0.16800 0.23000 0.11627
Wat6(8MRb) 0.03300 0.30200 0.69400 0.52000 0.23051
Wat7(12MRc) 0.04200 0.06500 0.46500 0.50000 0.14058
Wat8(12MRc) 0.00000 0.09300 -0.08000 0.42000 0.14312
Wat9(12MRc) -0.10500 0.02100 -0.06400 0.30000 0.14438
Wat10(12MRc) 0.40300 0.45300 0.82000 0.32000 0.24190
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