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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/9/01/27/9012758.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_9012758
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           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.6153
_cell_length_b                   5.6153
_cell_length_c                   8.8247
_cell_formula_units_Z            2
_cell_volume                     240.978
_database_code_amcsd             0013285
_exptl_crystal_density_diffrn    3.637
_cod_original_formula_sum        'Al5 O8 H'
_cod_database_code               9012758
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 0.16570 0.33141 0.36467
Al2 0.66667 0.33333 0.15891
Al3 0.33333 0.66667 0.04738
O1 0.00000 0.00000 -0.01748
O2 -0.48553 0.02895 0.00016
O3 0.33154 0.16577 0.26223
O4 0.33333 0.66667 0.25448
H 0.00000 0.00000 0.09353
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013285
