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#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011442.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_9011442
loop_
_publ_author_name
'Abdeen, A. M.'
'Will, G.'
'Schafer, W.'
'Kirfel, A.'
'Bargouth, M. O.'
'Recker, K.'
'Weiss, A.'
_publ_section_title
;
 X-ray and neutron diffraction study of alums
 II. The crystal structure of methylammonium aluminium alum
 III. The crystal structure of ammonium aluminium alum
 Sample: neutron data
;
_journal_issue                   3-4
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              147
_journal_page_last               166
_journal_paper_doi               10.1524/zkri.1981.157.3-4.147
_journal_volume                  157
_journal_year                    1981
_chemical_formula_moiety         '(NH3CH3) Al (SO4)2, 12(H2O)'
_chemical_formula_structural     CH6AlNO8S2.12H2O
_chemical_formula_sum            'C H30 Al N O20 S2'
_chemical_name_common            'methylammonium aluminium alum'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.314
_cell_length_b                   12.314
_cell_length_c                   12.314
_cell_volume                     1867.228
_database_code_amcsd             0010841
_diffrn_radiation_probe          neutron
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'N H30 C Al S2 Os8 O12'
_cod_database_code               9011442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_type_symbol
_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_attached_hydrogens
N N 0.51560 0.51560 0.51560 0.50000 0.03420 0
H Hn 0.08370 0.53630 0.02750 0.50000 0.07852 0
C C 0.45010 0.45010 0.45010 0.50000 0.12412 0
H Hc 0.38510 0.50720 0.41340 0.50000 0.16718 0
Al Al 0.00000 0.00000 0.00000 1.00000 0.02280 0
S S 0.30220 0.30220 0.30220 1.00000 0.02406 0
O Os1 0.23410 0.23410 0.23410 1.00000 0.06206 0
O Os2 0.69110 0.75300 0.09140 1.00000 0.05699 0
O Ow1 0.85210 0.98100 0.01850 1.00000 0.02786 0
O Ow2 0.04190 0.13730 0.29750 1.00000 0.03673 0
H H1 0.54230 0.20180 0.47280 1.00000 0.03166 0
H H2 0.41320 0.18460 0.45020 1.00000 0.03926 0
H H3 0.21430 0.49410 0.19440 1.00000 0.05193 0
H H4 0.21480 0.61030 0.16970 1.00000 0.05066 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
;
2023-05-18T08:43:58+03:00
;Derived 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 0010841
