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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/9/9002891.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_9002891
loop_
_publ_author_name
'Fridriksson, T.'
'Bish, D. L.'
'Bird, D. K.'
_publ_section_title
;
 Hydrogen-bonded water in laumontite I: X-ray powder diffraction
 study of water site occupancy and structural changes in laumontite
 during room-temperature isothermal hydration/dehydration
 Sample: P = P = 37.6 mbar PH2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              277
_journal_page_last               287
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al2 Ca H12 O16.323 Si4'
_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                 110.196
_cell_angle_gamma                90
_cell_length_a                   14.8786
_cell_length_b                   13.1708
_cell_length_c                   7.5373
_cell_volume                     1386.220
_exptl_crystal_density_diffrn    2.298
_[local]_cod_chemical_formula_sum_orig 'Si4 Al2 O16.323 Ca H12'
_cod_database_code               9002891
_amcsd_database_code             AMCSD#0002979
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_occupancy
_atom_site_U_iso_or_equiv
Si1 0.23594 0.38305 0.15070 1.00000 0.01077
Si2 0.07851 0.38374 0.32540 1.00000 0.00757
Al 0.12877 0.30795 0.73620 1.00000 0.01049
O1 0.25860 0.50000 0.22020 1.00000 0.01070
O2 0.20940 0.37900 0.92420 1.00000 0.01060
O3 0.13910 0.37800 0.54720 1.00000 0.00850
O4 0.14540 0.34500 0.20790 1.00000 0.00300
O5 0.32920 0.31594 0.26160 1.00000 0.00550
O6 0.04500 0.50000 0.26910 1.00000 0.00550
O7 0.01190 0.30760 0.73240 1.00000 0.00930
Ca 0.26006 0.50000 0.73530 1.00000 0.01440
Wat1 0.01380 0.17170 0.02100 0.42800 0.02440
Wat2 0.39720 0.50000 0.02260 1.00000 0.02440
Wat5 0.50000 0.52420 0.50000 0.46700 0.06000
Wat8 0.14140 0.11940 0.35740 1.00000 0.06000