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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9005298
loop_
_publ_author_name
'Schropfer L'
'Joswig W'
_publ_section_title
;
 Structure analyses of a partially dehydrated synthetic
 Ca-garronite single crystal under different T, pH2O conditions
 Sample: GAR25/20, T = 25 C, 60% relative humidity
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              53
_journal_page_last               66
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Ca.175 (Al.354 Si.646) O2.86 H10'
_chemical_name_mineral           Garronite
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.873
_cell_length_b                   9.873
_cell_length_c                   10.288
_cell_volume                     1002.835
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Ca 0.06560 0.08730 0.64840 0.17500 0.05500
AlT 0.65156 0.58276 0.63518 0.35400 0.01210
SiT 0.65156 0.58276 0.63518 0.64600 0.01210
O1 0.68870 0.73820 0.59020 1.00000 0.03390
O2 0.70880 0.48020 0.52110 1.00000 0.02970
Wat1 -0.00300 0.93700 0.50300 0.11000 0.07000
Wat2 0.03400 0.79400 0.47100 0.12000 0.15000
Wat3 0.01000 0.83300 0.54700 0.30000 0.11000
Wat4 0.01300 0.51800 0.45000 0.15000 0.08000
Wat5 -0.00500 0.60700 0.41500 0.18000 0.16000