#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008205.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_9008205
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 Crystal structure and hydrogen bonding of copiapite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              34
_journal_page_last               55
_journal_paper_doi               10.1524/zkri.1972.135.1-2.34
_journal_volume                  135
_journal_year                    1972
_chemical_compound_source        'Alcaparrosa, Chile'
_chemical_formula_sum            'Fe4 H42 Mg O46 S6'
_chemical_name_mineral           Magnesiocopiapite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.45
_cell_angle_beta                 102.15
_cell_angle_gamma                98.85
_cell_formula_units_Z            1
_cell_length_a                   7.342
_cell_length_b                   18.818
_cell_length_c                   7.389
_cell_volume                     984.368
_database_code_amcsd             0010726
_exptl_crystal_density_diffrn    2.055
_cod_original_formula_sum        'Mg Fe4 S6 O46 H42'
_cod_database_code               9008205
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.00000 0.00000 0.00000 0.02470 Mg 0
Fe1 0.68610 0.33260 0.49440 0.01203 Fe 0
Fe2 0.68330 0.68000 0.89800 0.01127 Fe 0
S1 0.94610 0.73380 0.31130 0.01431 S 0
S2 0.72210 0.42000 0.13180 0.01381 S 0
S3 0.59450 0.20570 0.16750 0.01418 S 0
O1 0.77400 0.69930 0.17200 0.02178 O 0
O2 0.88100 0.76070 0.46900 0.02292 O 0
O3 0.94400 0.32480 0.63100 0.02267 O 0
O4 0.94300 0.21030 0.77100 0.02368 O 0
O5 0.55100 0.37020 0.03700 0.01140 O 0
O6 0.67100 0.49050 0.16600 0.02330 O 0
O7 0.80700 0.39170 0.31100 0.01735 O 0
O8 0.85700 0.42540 0.01100 0.01646 O 0
O9 0.58000 0.12720 0.17800 0.02178 O 0
O10 0.59700 0.77570 0.89300 0.01381 O 0
O11 0.71200 0.23170 0.03800 0.01950 O 0
O12 0.68200 0.24060 0.35700 0.01963 O 0
O-H13 0.56700 0.65620 0.63500 0.01786 O 1
Wat14 0.57200 0.27880 0.69400 0.02204 O 2
Wat15 0.70600 0.42620 0.64700 0.02368 O 2
Wat16 0.75800 0.94910 0.07600 0.03407 O 2
Wat17 0.77800 0.58340 0.91900 0.02077 O 2
Wat18 0.85400 0.99230 0.72800 0.04331 O 2
Wat19 0.91900 0.72060 0.81800 0.02343 O 2
Wat20 0.91200 0.09760 0.03500 0.03850 O 2
Wat21 0.72500 0.89340 0.41800 0.03926 O 2
Wat22 0.76800 0.56010 0.50900 0.02812 O 2
Wat23 0.65700 0.10070 0.57000 0.03939 O 2
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
;
2023-05-10T18:51:16+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
;
2024-08-02T12:21:09+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH13' -> 'O-H13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010726
