#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016559.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_9016559
loop_
_publ_author_name
'Guirado, F.'
'Gali, S.'
'Chinchon, S.'
'Rius, J.'
_publ_section_title
;
 Crystal structure solution of hydrated high-alumina cement
 from X-ray powder diffraction data
;
_journal_name_full               'Angewandte Chemie'
_journal_page_first              72
_journal_page_last               75
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Al2 Ca H15.68 O11.84'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.387
_cell_length_b                   16.387
_cell_length_c                   8.279
_cell_volume                     1925.340
_database_code_amcsd             0017822
_exptl_crystal_density_diffrn    1.549
_cod_original_formula_sum        'Ca Al2 O11.84 H15.68'
_cod_database_code               9016559
_amcsd_formula_title             CaAl2(OH)8(H2O)2*1.84H2O
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.51850 0.27910 0.25000 1.00000 0.03673 Ca 0
Al 0.57950 0.49690 0.06800 1.00000 0.01900 Al 0
O-H1 0.62300 0.41000 0.07200 1.00000 0.04179 O 1
Wat2 0.40300 0.23500 0.03900 1.00000 0.05066 O 2
O-H3 0.52100 0.57400 0.07200 1.00000 0.04179 O 1
O-H4 0.33000 0.43600 0.09000 1.00000 0.04179 O 1
O-H5 0.66300 0.56500 0.25000 1.00000 0.04179 O 1
O-H6 0.50500 0.42800 0.25000 1.00000 0.04179 O 1
Wat7 0.00000 0.24900 0.92100 0.71000 0.31663 O 2
Wat8 0.31600 0.56700 0.25000 0.42000 0.31663 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017822