#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015843.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_9015843
loop_
_publ_author_name
'Demartin, F.'
'Castellano, C.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding,
 and a novel structure-type in coquimbite-like minerals
 Note: sample vulc2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.3749/canmin.48.2.323
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy'
_chemical_formula_sum            'Al Fe H18 O21 S3'
_chemical_name_mineral           Aluminocoquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.7065
_cell_length_b                   10.7065
_cell_length_c                   17.3077
_cell_volume                     1718.166
_database_code_amcsd             0006337
_exptl_crystal_density_diffrn    2.061
_cod_original_cell_volume        1718.165
_cod_original_formula_sum        'Fe Al S3 O21 H18'
_cod_database_code               9015843
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
y,-x+y,-z
-y,-x,1/2-z
-x+y,-x,z
-x,-x+y,1/2+z
-x,-y,-z
-x+y,y,1/2-z
-y,x-y,z
y,x,1/2+z
x-y,x,-z
x,x-y,1/2-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
Fe1 0.00000 0.00000 0.00000 1.00000 0.01458 Fe 0
Fe2 0.00000 0.00000 0.25000 1.00000 0.01099 Fe 0
Al3 0.66667 0.33333 -0.00824 1.00000 0.01503 Al 0
S 0.25531 0.16880 0.12483 1.00000 0.01293 S 0
O1 0.17500 0.06030 0.06406 1.00000 0.01910 O 0
O2 0.36509 0.14054 0.15622 1.00000 0.02030 O 0
O3 0.32365 0.31459 0.09212 1.00000 0.02200 O 0
O4 0.15347 0.15841 0.18631 1.00000 0.01637 O 0
OW1 0.56588 0.16639 0.05370 1.00000 0.02140 O 0
OW2 0.45162 0.33483 0.79333 1.00000 0.02990 O 0
OW3 0.50030 0.26571 -0.06857 1.00000 0.02300 O 0
H11 0.50800 0.15900 0.08880 1.00000 0.04900 H 0
H12 0.61000 0.12100 0.06590 1.00000 0.05100 H 0
H21 0.37800 0.34500 0.79510 1.00000 0.05500 H 0
H22a 0.51100 0.40300 0.76500 0.50000 0.03900 H 0
H22b 0.43800 0.26600 0.76500 0.50000 0.04300 H 0
H31 0.49100 0.29500 -0.11290 1.00000 0.05100 H 0
H32 0.43500 0.17700 -0.06720 1.00000 0.07000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:25+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 0006337
