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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Garronite'
loop_
_publ_author_name
'Schropfer L'
'Joswig W'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 9
_journal_year 1997
_journal_page_first 53
_journal_page_last 66
_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
;
_chemical_formula_sum 'Ca.175 (Al.354 Si.646) O2.86 H10'
_cell_length_a 9.873
_cell_length_b 9.873
_cell_length_c 10.288
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1002.835
_symmetry_space_group_name_H-M 'I 41/a'
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_Uiso_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