#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/79/9017914.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_9017914
loop_
_publ_author_name
'Yang, Z.'
'Giester, G.'
_publ_section_title
;
 Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              849
_journal_page_last               858
_journal_volume                  30
_journal_year                    2018
_chemical_compound_source        'Hongshan Cu-Au deposit, NW China'
_chemical_formula_sum            'Al0.062 Fe1.938 H18 O21 S3'
_chemical_name_mineral           Paracoquimbite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.9631
_cell_length_b                   10.9631
_cell_length_c                   51.473
_cell_volume                     5357.681
_database_code_amcsd             0021042
_exptl_crystal_density_diffrn    2.084
_cod_data_source_file            inputs/fixed/split/20907.cif
_cod_data_source_block           20907
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe1.938 Al.062 S3 O21 H18'
_cod_database_code               9017914
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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 0.92100 0.01680 Fe 0
Al1 0.00000 0.00000 0.00000 0.08000 0.01680 Al 0
Fe2 0.00000 0.00000 0.50000 0.98000 0.02000 Fe 0
Al2 0.00000 0.00000 0.50000 0.02000 0.02000 Al 0
Fe3 0.00000 0.00000 0.25078 0.97400 0.01320 Fe 0
Al3 0.00000 0.00000 0.25078 0.02600 0.01320 Al 0
Fe4 0.00000 0.00000 0.16772 0.98000 0.01640 Fe 0
Al4 0.00000 0.00000 0.16772 0.02000 0.01640 Al 0
Fe5 0.00000 0.00000 0.66524 0.97100 0.01830 Fe 0
Al5 0.00000 0.00000 0.66524 0.02900 0.01830 Al 0
S1 0.24958 0.41606 0.87555 1.00000 0.01600 S 0
S2 0.58362 0.75489 0.95946 1.00000 0.01690 S 0
O1 0.32570 0.34920 0.86496 1.00000 0.02380 O 0
O2 0.65470 0.68240 0.96979 1.00000 0.02650 O 0
O3 0.11440 0.31090 0.88629 1.00000 0.02340 O 0
O4 0.68540 0.89130 0.94873 1.00000 0.02520 O 0
O5 0.22240 0.49330 0.85463 1.00000 0.02100 O 0
O6 0.50560 0.77830 0.98065 1.00000 0.02420 O 0
O7 0.33990 0.51870 0.89583 1.00000 0.02010 O 0
O8 0.48230 0.66310 0.93932 1.00000 0.01970 O 0
OW1 0.17190 0.07320 0.85513 1.00000 0.02890 O 0
OW2 0.92770 0.82730 0.97877 1.00000 0.02830 O 0
OW3 0.44810 0.11640 0.90124 1.00000 0.03690 O 0
OW4 0.88430 0.54800 0.92896 1.00000 0.03520 O 0
OW5 0.59540 0.43450 0.85517 1.00000 0.03100 O 0
OW6 0.57410 0.41090 0.97561 1.00000 0.03230 O 0
H1A 0.18000 0.02500 0.86430 1.00000 0.04300 H 0
H1B 0.21300 0.15800 0.85760 1.00000 0.04300 H 0
H2A 0.84600 0.77400 0.97550 1.00000 0.04200 H 0
H2B 0.97500 0.81200 0.97080 1.00000 0.04200 H 0
H3A 0.37900 0.03900 0.90120 1.00000 0.05500 H 0
H3B 0.44200 0.16100 0.90700 1.00000 0.05500 H 0
H4A 0.95800 0.61900 0.92790 1.00000 0.05300 H 0
H4B 0.85000 0.56600 0.92270 1.00000 0.05300 H 0
H5A 0.62700 0.47000 0.86910 1.00000 0.04700 H 0
H5B 0.52500 0.40800 0.85440 1.00000 0.04700 H 0
H6A 0.59200 0.49400 0.97590 1.00000 0.04800 H 0
H6B 0.53800 0.38400 0.96330 1.00000 0.04800 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
;
2023-05-23T09:25:31+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 0021042
