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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007281.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_9007281
loop_
_publ_author_name
'Lee, Y.'
'Hriljac, J. A.'
'Vogt, T.'
_publ_section_title
;
 Pressure-induced migration of zeolitic water in laumontite
 Sample: Pleasant Valley, Connecticut, NMNH R4159; P = 1.7 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              421
_journal_page_last               428
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al4 Ca2 H18 O33 Si8'
_chemical_name_mineral           Laumontite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.166
_cell_angle_gamma                90
_cell_length_a                   14.7934
_cell_length_b                   13.0979
_cell_length_c                   7.4420
_cell_volume                     1353.584
_diffrn_ambient_pressure         1.7e+06
_exptl_crystal_density_diffrn    2.353
_[local]_cod_chemical_formula_sum_orig 'Ca2 Al4 Si8 O33 H18'
_cod_database_code               9007281
_amcsd_database_code             AMCSD#0008811
loop_
_symmetry_equiv_pos_as_xyz
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
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.26900 0.50000 0.72200 0.05300
Al 0.13090 0.31120 0.73120 0.05300
Si1 0.24050 0.38230 0.16100 0.05300
Si2 0.07680 0.38590 0.31910 0.05300
O1 0.26500 0.50000 0.22400 0.05300
O2 0.21300 0.37100 0.93200 0.05300
O3 0.13800 0.39000 0.54700 0.05300
O4 0.14900 0.34400 0.21300 0.05300
O5 0.33300 0.31500 0.28300 0.05300
O6 0.03900 0.50000 0.24600 0.05300
O7 0.01400 0.30800 0.73500 0.05300
Wat1 0.00000 0.15400 0.00000 0.05300
Wat2 0.42000 0.50000 0.03900 0.05300
Wat5 0.50000 0.50000 0.50000 0.05300
Wat8 0.13400 0.12600 0.37800 0.05300