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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013939.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_9013939
loop_
_publ_author_name
'Joswig, W.'
'Drits, V. A.'
_publ_section_title
;
 The orientation of the hydroxyl groups in dickite by X-ray diffraction
 Note: z-coordinate of Si1 altered to reproduce reported bond lengths
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              19
_journal_page_last               22
_journal_volume                  1986
_journal_year                    1986
_chemical_compound_source        'Kilantyubinsk mine, USSR'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Dickite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.74
_cell_angle_gamma                90
_cell_length_a                   5.1375
_cell_length_b                   8.9178
_cell_length_c                   14.389
_cell_formula_units_Z            4
_cell_volume                     654.679
_database_code_amcsd             0014797
_exptl_crystal_density_diffrn    2.619
_cod_original_formula_sum        'Si2 Al2 O9 H4'
_cod_database_code               9013939
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+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_U_iso_or_equiv
Si1 0.01230 0.40160 0.04070 ?
Si2 -0.00130 0.07296 0.04013 ?
Al1 -0.08540 0.25257 0.23162 ?
Al2 0.41930 0.41760 0.23092 ?
O1 -0.04250 0.23810 -0.00620 ?
O2 0.25640 0.47200 -0.00640 ?
O3 -0.23550 0.50690 0.00700 ?
O4 0.07860 0.39090 0.15200 ?
O5 0.00530 0.08170 0.15160 ?
O6 0.58340 0.27570 0.15680 ?
O7 0.24460 0.27700 0.29550 ?
O8 0.24870 0.89420 0.29790 ?
O9 0.32270 0.58420 0.29530 ?
H1 0.52200 0.20000 0.15700 0.01200
H2 0.29400 0.26700 0.34900 0.01100
H3 0.28300 0.95100 0.34600 0.04300
H4 0.28900 0.56900 0.34800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014797
