#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007641.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_9007641
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The structure of mooreite
 Note: Isotropic and anisotropic displacement factors taken from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1304
_journal_page_last               1311
_journal_paper_doi               10.1107/S0567740880005985
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        'Sterling Hill, New Jersey, USA'
_chemical_formula_sum            'H42 Mg9 Mn1.882 O42 S2 Zn4'
_chemical_name_mineral           Mooreite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.69
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.147
_cell_length_b                   20.350
_cell_length_c                   8.202
_cell_volume                     1858.503
_database_code_amcsd             0009711
_exptl_crystal_density_diffrn    2.434
_cod_original_formula_sum        'Mg9 Zn4 Mn1.882 S2 O42 H42'
_cod_database_code               9007641
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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 0.04530 -0.00217 0.18168 1.00000 ? Mg 0
Mg2 0.31801 -0.00420 0.27219 1.00000 ? Mg 0
Mg3 0.13643 -0.00408 0.54463 1.00000 ? Mg 0
Mg4 0.40908 0.00041 0.63507 1.00000 ? Mg 0
Mg5 0.50000 0.00000 0.00000 1.00000 ? Mg 0
Zn1 0.23039 0.08363 0.90475 1.00000 ? Zn 0
Zn2 0.27372 0.40940 0.09073 1.00000 ? Zn 0
Mn 0.36743 0.24605 0.98358 0.94100 ? Mn 0
S 0.12580 0.22529 0.46938 1.00000 ? S 0
O1 0.03420 0.18080 0.40900 1.00000 ? O 0
O2 0.24000 0.19260 0.46120 1.00000 ? O 0
O3 0.11660 0.28360 0.36810 1.00000 ? O 0
O4 0.10740 0.23960 0.63250 1.00000 ? O 0
O-h5 0.24520 0.31460 0.07680 1.00000 ? O 0
O-h6 0.22860 0.18080 0.90990 1.00000 ? O 0
O-h7 0.16760 0.04630 0.32980 1.00000 ? O 0
O-h8 0.43790 0.05040 0.42130 1.00000 ? O 0
O-h9 -0.01090 0.05100 0.60690 1.00000 ? O 0
O-h10 0.07180 0.05420 -0.02930 1.00000 ? O 0
O-h11 0.25800 0.05670 0.68030 1.00000 ? O 0
O-h12 0.35270 0.05590 0.06700 1.00000 ? O 0
O-h13 0.11700 0.44230 0.15520 1.00000 ? O 0
O-h14 0.21090 0.44620 0.51300 1.00000 ? O 0
O-h15 0.30670 0.43800 0.86910 1.00000 ? O 0
O-h16 0.40080 0.43930 0.24690 1.00000 ? O 0
O-h17 0.02770 0.45030 0.79070 1.00000 ? O 0
Ow18 0.01740 0.18770 0.06060 1.00000 ? O 0
Ow19 0.39870 0.19030 0.21530 1.00000 ? O 0
Ow20 0.02870 0.31100 0.88840 1.00000 ? O 0
Ow21 0.36020 0.29560 0.74050 1.00000 ? O 0
H5 0.23100 0.30700 0.15300 1.00000 0.05000 H 0
H6 0.21400 0.18700 0.85700 1.00000 0.05000 H 0
H7 0.17100 0.08200 0.34100 1.00000 0.05000 H 0
H8 0.45000 0.08500 0.42600 1.00000 0.05000 H 0
H9 0.00000 0.08400 0.59900 1.00000 0.05000 H 0
H10 0.05700 0.07800 -0.00400 1.00000 0.05000 H 0
H11 0.25900 0.09200 0.64000 1.00000 0.05000 H 0
H12 0.37500 0.08300 0.10500 1.00000 0.05000 H 0
H13 0.08500 0.41800 0.16400 1.00000 0.05000 H 0
H14 0.22400 0.41400 0.50000 1.00000 0.05000 H 0
H15 0.31600 0.40300 0.81800 1.00000 0.05000 H 0
H16 0.43100 0.40600 0.28700 1.00000 0.05000 H 0
H17 0.03000 0.40900 0.80000 1.00000 0.05000 H 0
H181 0.02500 0.19900 0.12800 1.00000 0.05000 H 0
H186 0.09700 0.18000 0.00300 1.00000 0.05000 H 0
H192 0.35500 0.18900 0.30200 1.00000 0.05000 H 0
H193 0.44200 0.20400 0.24300 1.00000 0.05000 H 0
H204 0.03200 0.29800 0.79200 1.00000 0.05000 H 0
H205 0.08400 0.31600 0.97000 1.00000 0.05000 H 0
H214 0.40400 0.29200 0.68700 1.00000 0.05000 H 0
H214* 0.30300 0.28200 0.68500 1.00000 0.05000 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
;
2023-05-18T08:42:13+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
;
2024-08-02T12:21:07+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh5' -> 'O-h5'
'Oh6' -> 'O-h6'
'Oh7' -> 'O-h7'
'Oh8' -> 'O-h8'
'Oh9' -> 'O-h9'
'Oh10' -> 'O-h10'
'Oh11' -> 'O-h11'
'Oh12' -> 'O-h12'
'Oh13' -> 'O-h13'
'Oh14' -> 'O-h14'
'Oh15' -> 'O-h15'
'Oh16' -> 'O-h16'
'Oh17' -> 'O-h17'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009711
