#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000306.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_9000306
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
'Zanzari, A. R.'
_publ_section_title
;
 The copiapite problem: The crystal structure of a ferrian copiapite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              314
_journal_page_last               322
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Fe4.69 H42 O46 S6'
_chemical_name_mineral           Ferricopiapite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.67
_cell_angle_beta                 102.05
_cell_angle_gamma                99.27
_cell_formula_units_Z            1
_cell_length_a                   7.390
_cell_length_b                   18.213
_cell_length_c                   7.290
_cell_volume                     942.181
_database_code_amcsd             0000315
_exptl_crystal_density_diffrn    2.172
_cod_original_formula_sum        'Fe4.69 S6 O46 H42'
_cod_database_code               9000306
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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.00000 0.00000 0.69000 Fe 0
Fe2 0.78480 0.31350 0.55240 1.00000 Fe 0
Fe3 0.59900 0.67180 0.80580 1.00000 Fe 0
S1 0.83250 0.73980 0.21950 1.00000 S 0
S2 0.81700 0.41750 0.21880 1.00000 S 0
S3 0.64020 0.19270 0.19530 1.00000 S 0
O1 0.73670 0.67500 0.07140 1.00000 O 0
O2 0.69300 0.76980 0.29630 1.00000 O 0
O3 0.04830 0.29210 0.63220 1.00000 O 0
O4 0.05270 0.20220 0.85470 1.00000 O 0
O5 0.62010 0.39100 0.10850 1.00000 O 0
O6 0.82960 0.48860 0.32080 1.00000 O 0
O7 0.87740 0.36260 0.34740 1.00000 O 0
O8 0.93500 0.42280 0.08420 1.00000 O 0
O9 0.56550 0.11590 0.16870 1.00000 O 0
O10 0.50990 0.76370 0.86350 1.00000 O 0
O11 0.79210 0.21310 0.09800 1.00000 O 0
O12 0.71850 0.21280 0.40530 1.00000 O 0
O-H13 0.46260 0.66040 0.54540 1.00000 O 1
Wat14 0.68590 0.26990 0.76730 1.00000 O 2
Wat15 0.86860 0.41420 0.71380 1.00000 O 2
Wat16 0.20760 0.94740 0.06650 1.00000 O 2
Wat17 0.69330 0.57400 0.75980 1.00000 O 2
Wat18 0.01580 0.98660 0.73380 1.00000 O 2
Wat19 0.83010 0.72820 0.73090 1.00000 O 2
Wat20 0.17130 0.09260 0.04730 1.00000 O 2
Wat21 0.76600 0.91960 0.43810 1.00000 O 2
Wat22 0.52800 0.56080 0.27670 1.00000 O 2
Wat23 0.63560 0.07430 0.59490 1.00000 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
;
2023-05-10T18:46:08+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
;
2024-08-02T12:19:41+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 0000315
