#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016113.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_9016113
loop_
_publ_author_name
'Gatta, G. D.'
'Kahlenberg, V.'
'Kaindl, R.'
'Rotiroti, N.'
'Cappelletti, P.'
'de Gennaro, M.'
_publ_section_title
;
 Crystal structure and low-temperature behavior of "disordered" thomsonite
 T = 98.0 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              495
_journal_page_last               502
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy'
_chemical_formula_sum            'Al2.5 Ca0.798 H5.698 Na0.676 O12.849 Si2.5'
_chemical_name_mineral           Thomsonite-Ca
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ab 2ab'
_symmetry_space_group_name_H-M   'P b m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.0603
_cell_length_b                   13.0456
_cell_length_c                   6.5981
_cell_volume                     1124.181
_database_code_amcsd             0005038
_exptl_crystal_density_diffrn    2.343
_[local]_cod_chemical_formula_sum_orig
'Na.676 Ca.798 (Al2.5 Si2.5) O12.849 H5.698'
_cod_database_code               9016113
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
x,-y,z
-x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
Na 0.00690 0.00730 0.00560 0.00000 0.00100 0.00000
CaNa 0.00690 0.00730 0.00560 0.00000 0.00100 0.00000
Ca 0.00480 0.00960 0.00340 0.00000 0.00040 0.00000
AlT1 0.00480 0.00710 0.00410 0.00086 -0.00012 -0.00046
SiT1 0.00480 0.00710 0.00410 0.00086 -0.00012 -0.00046
AlT2 0.00580 0.00450 0.00440 -0.00081 0.00119 -0.00049
SiT2 0.00580 0.00450 0.00440 -0.00081 0.00119 -0.00049
AlT3 0.00490 0.00420 0.00370 -0.00060 0.00000 0.00000
SiT3 0.00490 0.00420 0.00370 -0.00060 0.00000 0.00000
O1 0.00640 0.00800 0.00850 0.00000 0.00060 0.00000
O2 0.01090 0.02060 0.01160 -0.00340 0.00210 -0.00410
O3 0.00770 0.01010 0.01100 0.00000 -0.00010 0.00000
O4 0.02110 0.01060 0.01260 0.00300 -0.00350 -0.00110
O5 0.01050 0.01460 0.00940 0.00150 0.00010 0.00350
O6 0.01450 0.01000 0.00830 -0.00300 -0.00050 -0.00120
OW1 0.01830 0.00500 0.02490 0.00000 -0.00790 0.00000
OW2 0.01530 0.01210 0.00980 0.00000 -0.00500 0.00000
OW3 0.01350 0.01180 0.02570 0.00000 -0.01240 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
Na 0.05752 0.00000 0.27934 0.67600 0.00660
CaNa 0.05752 0.00000 0.27934 0.32400 0.00660
Ca 0.50000 0.02656 0.00000 0.47400 0.00590
AlT1 0.30955 0.11932 0.24222 0.50000 0.00530
SiT1 0.30955 0.11932 0.24222 0.50000 0.00530
AlT2 0.11617 0.19432 0.00348 0.50000 0.00490
SiT2 0.11617 0.19432 0.00348 0.50000 0.00490
AlT3 0.25000 0.25000 0.62166 0.50000 0.00430
SiT3 0.25000 0.25000 0.62166 0.50000 0.00430
O1 0.35713 0.00000 0.23256 1.00000 0.00760
O2 0.18719 0.12228 0.16066 1.00000 0.01440
O3 0.00000 0.13719 0.00000 1.00000 0.00960
O4 0.38882 0.18421 0.08607 1.00000 0.01470
O5 0.31316 0.16315 0.48127 1.00000 0.01140
O6 0.16354 0.18953 0.76774 1.00000 0.01090
OW1 0.12617 0.00000 0.62060 0.94700 0.01610
OW2 0.39103 0.00000 0.72390 0.97900 0.01240
OW3 0.00000 0.15273 0.50000 0.92300 0.01700
HW1 0.15510 0.05710 0.67700 0.94700 0.04700
HW2 0.37360 0.05610 0.65300 0.97900 0.04000
HW3 0.03960 0.19510 0.56100 0.92300 0.04200