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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012756.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_9012756
loop_
_publ_author_name
'Demichelis, R.'
'Noel, Y.'
'Zicovich-Wilson C M'
'Roetti, C.'
'Valenzano, L.'
'Dovesi, R.'
_publ_section_title
;
 Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O):
 Structure and vibrational spectrum,
;
_journal_name_full               'Journal of Physics: Conference Series'
_journal_page_first              012013
_journal_page_last               012013
_journal_paper_doi               10.1088/1742-6596/117/1/012013
_journal_volume                  117
_journal_year                    2008
_chemical_compound_source        'Theoretical structure'
_chemical_formula_sum            'Al5 H O8'
_chemical_name_mineral           Akdalaite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6152
_cell_length_b                   9.7264
_cell_length_c                   8.8241
_cell_formula_units_Z            4
_cell_volume                     481.934
_database_code_amcsd             0013283
_exptl_crystal_density_diffrn    3.637
_cod_original_formula_sum        'Al5 O8 H'
_cod_database_code               9012756
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
-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
Al1 0.24855 0.08284 0.14208
Al2 0.50000 -0.16663 0.34776
Al3 0.50000 0.16664 0.45941
Al4 0.00000 -0.16577 0.14199
O1 0.24867 -0.08291 0.24443
O2 -0.22829 0.25722 -0.49341
O3 0.00000 0.00001 -0.47584
O4 0.00000 -0.33335 0.25229
O5 0.00000 0.16575 0.24451
O6 0.50000 0.01452 0.00653
H 0.00000 0.00000 -0.08684
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013283
