#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011453.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_9011453
loop_
_publ_author_name
'Rius, J.'
'Allmann, R.'
_publ_section_title
;
 The superstructure of the double layer mineral wermlandite
 [Mg7(Al0.57,Fe3+0.43)2(OH)18]2+[(Ca0.6,Mg0.4)(SO4)2(H2O)12]2-
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              133
_journal_page_last               144
_journal_volume                  168
_journal_year                    1984
_chemical_compound_source        'Langban, Warmland, Sweden'
_chemical_formula_sum            'Al1.14 Ca0.6 Fe0.86 H42 Mg7.4 O38 S2'
_chemical_name_mineral           Wermlandite
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.303
_cell_length_b                   9.303
_cell_length_c                   22.570
_cell_volume                     1691.641
_database_code_amcsd             0010871
_exptl_crystal_density_diffrn    1.958
_cod_original_formula_sum        'Mg7.4 (Al1.14 Fe.86) Ca.6 S2 O38 H42'
_cod_database_code               9011453
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-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
Mg1 0.00000 0.00000 0.25000 1.00000 ? Mg 0
Mg2 0.33190 0.00000 0.25000 1.00000 ? Mg 0
Mg3 0.66720 0.00000 0.25000 1.00000 ? Mg 0
Al 0.66667 0.33333 0.24790 0.57000 ? Al 0
Fe 0.66667 0.33333 0.24790 0.43000 ? Fe 0
Ca 0.00000 0.00000 0.00000 0.60000 ? Ca 0
Mg 0.00000 0.00000 0.00000 0.40000 ? Mg 0
S 0.33333 0.66667 0.05710 1.00000 ? S 0
O-h1 0.11380 0.22270 0.20460 1.00000 ? O 0
O-h2 0.11820 0.55970 0.20620 1.00000 ? O 0
O-h3 0.45040 0.22720 0.20410 1.00000 ? O 0
Ow4 0.42620 0.31010 0.08150 1.00000 ? O 0
Ow51 0.18400 -0.01300 0.05000 0.40000 ? O 0
Ow52 0.18300 -0.00800 0.06600 0.60000 ? O 0
O6 0.46320 0.63730 0.08000 1.00000 ? O 0
O7 0.66667 0.33333 0.00490 1.00000 ? O 0
H1 0.11900 0.20900 0.16300 1.00000 0.02533 H 0
H2 0.14400 0.56400 0.16500 1.00000 0.01393 H 0
H3 0.45200 0.23400 0.16600 1.00000 0.01393 H 0
H41 0.44200 0.40500 0.09000 1.00000 0.12665 H 0
H42 0.50700 0.31800 0.05500 1.00000 0.12665 H 0
H51 0.25100 -0.08700 0.06100 1.00000 0.10132 H 0
H52 0.26500 0.09200 0.06600 1.00000 0.12665 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
;
2023-05-18T08:43:59+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
;
2024-08-02T12:21:41+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010871
