#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012197.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_9012197
loop_
_publ_author_name
'Robl, C.'
'Kuhs, W. F.'
_publ_section_title
;A neutron diffraction study on hydrogen bonding in the mineral mellite
 (Al2[C6(COO)6]*16H2O) at 15 K Sample: T = 15 K Locality: Tatabanya, Hungary
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               109
_journal_paper_doi               10.1016/0022-4596(91)90246-E
_journal_volume                  92
_journal_year                    1991
_chemical_compound_source        'Tatabanya, Hungary'
_chemical_formula_sum            'C6 H16 Al O14'
_chemical_name_mineral           Mellite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.553
_cell_length_b                   15.553
_cell_length_c                   23.110
_cell_volume                     5590.212
_database_code_amcsd             0013713
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    1.612
_cod_original_cell_volume        5590.213
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Al C6 O14 H16'
_cod_database_code               9012197
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-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
Al 0.33164 0.50000 0.25000 Al 0
C1 0.43663 0.18663 0.37500 C 0
C2 0.46949 0.21710 0.42767 C 0
C3 0.44078 0.17582 0.48392 C 0
C4 0.36800 0.11800 0.37500 C 0
O1 0.49829 0.14651 0.51657 O 0
O2 0.36139 0.17144 0.49361 O 0
O3 0.39024 0.04421 0.39113 O 0
Ow1 0.45281 0.50000 0.25000 O 0
Ow2 0.33309 0.61346 0.22181 O 0
Ow3 0.32959 0.54165 0.32600 O 0
Ow4 0.20829 0.50000 0.25000 O 0
Ow5 0.27570 0.79943 0.34470 O 0
H1 0.49183 0.54919 0.24417 H 0
H2 0.36115 0.66293 0.24199 H 0
H3 0.29190 0.63948 0.19414 H 0
H4 0.28093 0.57589 0.34200 H 0
H5 0.37829 0.53853 0.35337 H 0
H6 0.16989 0.45036 0.24910 H 0
H7 0.32578 0.78559 0.32024 H 0
H8 0.24795 0.74404 0.35346 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
;
2023-05-18T08:44:28+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 0013713
