avogadro-data 1.2.0-3 / usr / share / avogadro / crystals / zeolites / ZSM-5.cif

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# Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9012419.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_9012419
loop_
_publ_author_name
'Vezzalini, G.'
'Quartieri, S.'
'Galli, E.'
'Alberti, A.'
'Cruciani, G.'
'Kvick, A.'
_publ_section_title
;
 Crystal structure of the zeolite mutinaite, the natural analog of ZSM-5
 Locality: Mt. Adamson, Northern Victoria Land, Antarctica
 Note: reported occupancies do not match reported chemistry
;
_journal_name_full               Zeolites
_journal_page_first              323
_journal_page_last               325
_journal_volume                  19
_journal_year                    1997
_chemical_formula_sum
'Al2.808 Ca0.685 H44.28 Na0.444 O56.971 Si21.192'
_chemical_name_mineral           Mutinaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.201
_cell_length_b                   19.991
_cell_length_c                   13.469
_cell_volume                     5439.297
_exptl_crystal_density_diffrn    2.033
_[local]_cod_chemical_formula_sum_orig
'(Si21.192 Al2.808) O56.971 Ca.685 Na.444 H44.28'
_cod_original_cell_volume        5439.296
_cod_database_code               9012419
_amcsd_database_code             AMCSD#0013149
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
Si1 0.42540 0.05710 0.67880 0.88300 0.01800
Al1 0.42540 0.05710 0.67880 0.11700 0.01800
Si2 0.31770 0.02980 0.83330 0.88300 0.02200
Al2 0.31770 0.02980 0.83330 0.11700 0.02200
Si3 0.27830 0.06260 0.04950 0.88300 0.02300
Al3 0.27830 0.06260 0.04950 0.11700 0.02300
Si4 0.12260 0.06290 0.04430 0.88300 0.01800
Al4 0.12260 0.06290 0.04430 0.11700 0.01800
Si5 0.07570 0.02990 0.83120 0.88300 0.01600
Al5 0.07570 0.02990 0.83120 0.11700 0.01600
Si6 0.19640 0.05830 0.69360 0.88300 0.02100
Al6 0.19640 0.05830 0.69360 0.11700 0.02100
Si7 0.42770 0.82920 0.69110 0.88300 0.01800
Al7 0.42770 0.82920 0.69110 0.11700 0.01800
Si8 0.31770 0.87180 0.83690 0.88300 0.02000
Al8 0.31770 0.87180 0.83690 0.11700 0.02000
Si9 0.27120 0.82740 0.04520 0.88300 0.01900
Al9 0.27120 0.82740 0.04520 0.11700 0.01900
Si10 0.11750 0.82690 0.03930 0.88300 0.01800
Al10 0.11750 0.82690 0.03930 0.11700 0.01800
Si11 0.07390 0.87160 0.83040 0.88300 0.01900
Al11 0.07390 0.87160 0.83040 0.11700 0.01900
Si12 0.19730 0.82740 0.70410 0.88300 0.02000
Al12 0.19730 0.82740 0.70410 0.11700 0.02000
O1 0.38650 0.05610 0.78480 1.00000 0.04300
O2 0.31760 0.06170 -0.05590 1.00000 0.04400
O3 0.20180 0.06040 0.02920 1.00000 0.05400
O4 0.08820 0.06210 -0.06410 1.00000 0.05100
O5 0.12660 0.05970 0.75060 1.00000 0.04600
O6 0.25600 0.05720 0.76970 1.00000 0.06300
O7 0.38500 0.84380 0.79060 1.00000 0.04000
O8 0.31460 0.84350 -0.05450 1.00000 0.05200
O9 0.19410 0.84510 0.02830 1.00000 0.03400
O10 0.08080 0.84040 -0.06290 1.00000 0.05000
O11 0.12730 0.84000 0.75530 1.00000 0.05700
O12 0.25530 0.84890 0.77160 1.00000 0.05900
O13 0.31820 -0.04930 0.83800 1.00000 0.10300
O14 0.08370 -0.05030 0.83670 1.00000 0.05700
O15 0.41460 0.12970 0.62670 1.00000 0.04600
O16 0.40110 -0.00060 0.60840 1.00000 0.04800
O17 0.39920 0.86690 0.59600 1.00000 0.04000
O18 0.19860 0.13030 0.63540 1.00000 0.05000
O19 0.19850 -0.00080 0.61430 1.00000 0.05900
O20 0.19990 0.86870 0.60000 1.00000 0.05200
O21 0.00300 0.05000 0.79370 1.00000 0.03500
O22 0.00260 0.85210 0.78470 1.00000 0.03500
O23 0.42720 0.75000 0.66600 1.00000 0.04800
O24 0.20310 0.75000 0.67500 1.00000 0.06100
O25 0.28110 0.75000 0.07700 1.00000 0.04100
O26 0.10820 0.75000 0.07000 1.00000 0.03100
Ca 0.48400 0.25000 0.92300 0.21000 0.02300
CaX1 0.45800 0.03500 0.09100 0.01600 0.07200
NaX1 0.45800 0.03500 0.09100 0.01500 0.07200
WatX1 0.45800 0.03500 0.09100 0.29900 0.07200
CaX2 0.07000 0.25000 0.45900 0.04700 0.08200
NaX2 0.07000 0.25000 0.45900 0.04400 0.08200
WatX2 0.07000 0.25000 0.45900 0.88900 0.08200
CaX3 0.45700 0.25000 0.11300 0.02500 0.05100
NaX3 0.45700 0.25000 0.11300 0.02400 0.05100
WatX3 0.45700 0.25000 0.11300 0.48100 0.05100
CaX4 0.19100 0.25000 0.01000 0.02200 0.11100
NaX4 0.19100 0.25000 0.01000 0.02100 0.11100
WatX4 0.19100 0.25000 0.01000 0.41700 0.11100
CaX5 0.04700 0.16300 0.64800 0.03400 0.17600
NaX5 0.04700 0.16300 0.64800 0.03200 0.17600
WatX5 0.04700 0.16300 0.64800 0.64400 0.17600
CaX7 0.06000 0.05600 0.51900 0.01900 0.21900
NaX6 0.06000 0.05600 0.51900 0.01700 0.21900
WatX6 0.06000 0.05600 0.51900 0.35400 0.21900
CaX7 0.01000 0.05900 0.40000 0.01600 0.09900
NaX7 0.01000 0.05900 0.40000 0.01500 0.09900
WatX7 0.01000 0.05900 0.40000 0.29900 0.09900
CaX8 0.41900 0.15400 0.95500 0.02000 0.12100
NaX8 0.41900 0.15400 0.95500 0.01900 0.12100
WatX8 0.41900 0.15400 0.95500 0.38100 0.12100
CaX9 0.99900 0.13800 0.42400 0.01000 0.10000
NaX9 0.99900 0.13800 0.42400 0.00900 0.10000
WatX9 0.99900 0.13800 0.42400 0.19100 0.10000
CaX10 0.48600 0.07600 0.90400 0.01100 0.09300
NaX10 0.48600 0.07600 0.90400 0.01000 0.09300
WatX10 0.48600 0.07600 0.90400 0.19900 0.09300
CaX11 0.29100 0.25000 0.94900 0.01000 0.03100
NaX11 0.29100 0.25000 0.94900 0.00900 0.03100
WatX11 0.29100 0.25000 0.94900 0.18100 0.03100
CaX12 0.43500 0.18300 0.03800 0.01000 0.04100
NaX12 0.43500 0.18300 0.03800 0.00900 0.04100
WatX12 0.43500 0.18300 0.03800 0.19100 0.04100
CaX13 0.42500 0.25000 0.81800 0.01500 0.16600
NaX13 0.42500 0.25000 0.81800 0.01400 0.16600
WatX13 0.42500 0.25000 0.81800 0.28100 0.16600
CaX14 0.15700 0.25000 0.78600 0.02400 0.17400
NaX14 0.15700 0.25000 0.78600 0.02200 0.17400
WatX14 0.15700 0.25000 0.78600 0.44400 0.17400
CaX15 0.27800 0.21800 0.81800 0.01600 0.08700
NaX15 0.27800 0.21800 0.81800 0.01500 0.08700
WatX15 0.27800 0.21800 0.81800 0.30900 0.08700
CaX16 0.05800 0.22000 0.92200 0.01400 0.12500
NaX16 0.05800 0.22000 0.92200 0.01400 0.12500
WatX16 0.05800 0.22000 0.92200 0.27200 0.12500

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