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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014477.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_9014477
loop_
_publ_author_name
'Lazic, B.'
'Armbruster, T.'
'Liebich, B. W.'
'Perfler, L.'
_publ_section_title
;
 Hydrogen-bond system and dehydration behavior of the natural zeolite partheite
 Note: room temperature
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1866
_journal_page_last               1873
_journal_paper_doi               10.2138/am.2012.4197
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Denezhkin Kamen, Urals Region, Russia'
_chemical_formula_sum            'Al4 Ca2 H10 O21 Si4'
_chemical_name_mineral           Partheite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.5524
_cell_angle_gamma                90
_cell_length_a                   21.5474
_cell_length_b                   8.75638
_cell_length_c                   9.30578
_cell_volume                     1755.144
_database_code_amcsd             0019713
_exptl_crystal_density_diffrn    2.447
_cod_original_formula_sum        'Ca2 Al4 Si4 O21 H10'
_cod_database_code               9014477
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,-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
Ca1 0.01260 0.01070 0.01050 -0.00310 -0.00200 0.00020
Al1 0.00720 0.00790 0.00580 0.00050 0.00100 0.00130
Al2 0.00680 0.00640 0.00550 -0.00090 0.00010 0.00040
Si1 0.00590 0.00790 0.00590 0.00000 0.00050 0.00020
Si2 0.00620 0.00610 0.00570 0.00090 0.00070 -0.00030
O1 0.00940 0.01070 0.00950 -0.00030 0.00440 -0.00170
O2 0.01060 0.01170 0.00760 0.00260 0.00040 0.00080
O3 0.00750 0.01100 0.00960 -0.00200 0.00000 0.00120
O4 0.00650 0.00970 0.01190 0.00040 0.00370 -0.00050
O5 0.01010 0.00850 0.00840 0.00040 -0.00160 -0.00110
O6 0.01390 0.00900 0.00990 0.00120 -0.00020 0.00450
O7 0.01120 0.00890 0.00530 -0.00310 0.00230 0.00030
O8 0.00460 0.00880 0.01120 0.00000 -0.00060 0.00000
O9 0.01230 0.01390 0.01140 -0.00510 0.00110 -0.00230
O10 0.03010 0.01240 0.06040 0.00150 0.00620 0.00540
O11 0.01450 0.02650 0.02310 -0.00730 0.00810 -0.01390
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.35596 0.19896 0.04443 0.01130
Al1 0.11617 0.08403 0.60078 0.00693
Al2 0.19981 0.31654 0.28577 0.00626
Si1 0.06721 0.18348 0.28940 0.00653
Si2 0.23984 0.00789 0.46198 0.00596
O1 0.06952 0.01680 0.21617 0.00980
O2 0.07252 0.17210 0.46320 0.01000
O3 0.12242 0.28860 0.22936 0.00940
O4 0.17245 0.03540 0.02491 0.00930
O5 0.20795 0.46651 0.40976 0.00900
O6 0.23450 0.15590 0.36083 0.01090
O7 0.23371 0.36010 0.12194 0.00840
O8 0.00000 0.26270 0.25000 0.00820
O9 0.35277 0.26760 0.29140 0.01250
O10 0.07184 0.50300 0.01580 0.03420
O11 0.45417 0.30490 0.07970 0.02120
H1 0.45520 0.38700 0.14100 0.03800
H2 0.49110 0.31200 0.03300 0.05100
H3 0.32050 0.21600 0.32700 0.03400
H4 0.05100 0.46600 0.09500 0.18000
H5 0.07720 0.60900 0.01400 0.06000