#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002890.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_9002890
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 = 16.4 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 O15.522 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                 112.0399
_cell_angle_gamma                90
_cell_length_a                   14.74716
_cell_length_b                   13.06601
_cell_length_c                   7.55735
_cell_volume                     1349.785
_exptl_crystal_density_diffrn    2.307
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2978'
_[local]_cod_chemical_formula_sum_orig 'Si4 Al2 O15.522 Ca H14'
_cod_database_code               9002890
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 0.23817 0.38214 0.15752 1.00000 0.00470
Si2 0.08328 0.38332 0.32681 1.00000 0.00380
Al 0.12850 0.31001 0.73388 1.00000 0.00460
O1 0.26062 0.50000 0.22720 1.00000 0.00770
O2 0.20980 0.37876 0.92910 1.00000 0.00770
O3 0.14738 0.38453 0.55440 1.00000 0.00770
O4 0.14923 0.34054 0.21330 1.00000 0.00770
O5 0.33694 0.31729 0.27000 1.00000 0.00770
O6 0.05190 0.50000 0.26210 1.00000 0.00770
O7 0.00863 0.30915 0.72010 1.00000 0.00770
Ca 0.27194 0.50000 0.75867 1.00000 0.01260
Wat1 0.02500 0.17000 0.00000 0.01100 0.04690
Wat2 0.41577 0.46147 0.05730 0.50000 0.04690
Wat5 0.50000 0.43509 0.50000 0.50000 0.05570
Wat8 0.11622 0.11218 0.30000 1.00000 ?
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
Wat8 0.03390 0.09100 0.22600 0.00800 0.04700 -0.09100