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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002889.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_9002889
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 = 0.11 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 H14 O15.126 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                 112.121
_cell_angle_gamma                90
_cell_length_a                   14.70542
_cell_length_b                   13.07118
_cell_length_c                   7.45156
_cell_volume                     1326.886
_exptl_crystal_density_diffrn    2.315
_[local]_cod_chemical_formula_sum_orig 'Si4 Al2 O15.126 Ca H14'
_cod_database_code               9002889
_amcsd_database_code             AMCSD#0002977
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 0.23740 0.38250 0.15688 1.00000 0.00108
Si2 0.07813 0.38454 0.31593 1.00000 0.00125
Al 0.13040 0.30946 0.72981 1.00000 0.00040
O1 0.25780 0.50000 0.23460 1.00000 0.00380
O2 0.21509 0.37643 0.92770 1.00000 0.00380
O3 0.14697 0.38502 0.54610 1.00000 0.00380
O4 0.14338 0.34208 0.19820 1.00000 0.00380
O5 0.33276 0.31728 0.27940 1.00000 0.00380
O6 0.04374 0.50000 0.24970 1.00000 0.00380
O7 0.01177 0.30891 0.72350 1.00000 0.00380
Ca 0.27328 0.50000 0.75034 1.00000 0.00690
Wat1 0.02500 0.17000 0.00000 0.03000 0.01920
Wat2 0.41694 0.47696 0.05890 0.50000 0.01920
Wat5 0.50000 0.43780 0.50000 0.06600 0.03170
Wat8 0.11752 0.12007 0.32050 1.00000 0.03170