#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012666.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_9012666
loop_
_publ_author_name
'Zhukhlistov, A. P.'
_publ_section_title
;
 Crystal structure of nacrite from the electron diffraction data
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              76
_journal_page_last               82
_journal_paper_doi               10.1134/S1063774508010094
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Nacrite
_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                 100.50
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.910
_cell_length_b                   5.144
_cell_length_c                   14.593
_cell_volume                     657.642
_database_code_amcsd             0012394
_exptl_crystal_density_diffrn    2.607
_cod_original_formula_sum        'Al2 Si2 O9 H4'
_cod_database_code               9012666
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_type_symbol
_atom_site_attached_hydrogens
Al1 0.32750 -0.07030 -0.00020 Al 0
Al2 0.16280 0.42450 0.00040 Al 0
Si1 0.06320 0.27960 0.18970 Si 0
Si2 0.23420 -0.23440 0.19070 Si 0
O1 0.13490 0.00110 0.22150 O 0
O2 0.18090 0.50270 0.23620 O 0
O3 0.41190 -0.19250 0.23710 O 0
O4 0.02140 0.31110 0.07880 O 0
O5 0.21430 -0.26200 0.07940 O 0
O-h1 0.32710 0.23790 0.07480 O 0
O-h2 0.16400 0.11530 -0.06600 O 0
O-h3 0.28530 -0.37930 -0.06500 O 0
O-h4 0.47720 0.04320 -0.06510 O 0
H1 0.42600 0.31800 0.09600 H 0
H2 0.59900 0.41000 0.37800 H 0
H3 0.30000 0.34600 0.38000 H 0
H4 0.49900 -0.11400 0.38000 H 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:42+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012394
