#------------------------------------------------------------------------------
#$Date: 2023-07-08 08:42:25 +0100 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: svn://www.crystallography.net/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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01500 0.01500 0.02040 0.00000 0.00000 0.00750
Al1 0.01500 0.01500 0.02040 0.00000 0.00000 0.00750
Fe2 0.01770 0.01770 0.02460 0.00000 0.00000 0.00880
Al2 0.01770 0.01770 0.02460 0.00000 0.00000 0.00880
Fe3 0.01250 0.01250 0.01470 0.00000 0.00000 0.00625
Al3 0.01250 0.01250 0.01470 0.00000 0.00000 0.00625
Fe4 0.01650 0.01650 0.01610 0.00000 0.00000 0.00825
Al4 0.01650 0.01650 0.01610 0.00000 0.00000 0.00825
Fe5 0.01910 0.01910 0.01660 0.00000 0.00000 0.00954
Al5 0.01910 0.01910 0.01660 0.00000 0.00000 0.00954
S1 0.01560 0.01330 0.01860 -0.00140 -0.00070 0.00700
S2 0.01330 0.01640 0.01950 -0.00020 -0.00190 0.00640
O1 0.02060 0.02200 0.03000 -0.00770 -0.00020 0.01150
O2 0.02020 0.02490 0.03670 -0.00160 -0.00910 0.01300
O3 0.02010 0.01920 0.02560 0.00050 0.00270 0.00600
O4 0.02230 0.02070 0.02600 0.00240 -0.00050 0.00570
O5 0.02260 0.01660 0.02000 0.00250 -0.00260 0.00700
O6 0.02160 0.02340 0.02260 -0.00410 0.00210 0.00760
O7 0.02230 0.01810 0.02140 -0.00590 -0.00500 0.01140
O8 0.01820 0.02310 0.02020 -0.00360 -0.00490 0.01200
OW1 0.03400 0.01890 0.03410 -0.00050 -0.01490 0.01330
OW2 0.01730 0.02650 0.03860 -0.01300 -0.00330 0.00910
OW3 0.03510 0.02610 0.04100 -0.00750 0.00310 0.00920
OW4 0.02840 0.03690 0.03500 0.00600 -0.00180 0.01250
OW5 0.02470 0.03440 0.03650 -0.01030 -0.00130 0.01660
OW6 0.04250 0.02760 0.03090 -0.00420 -0.01630 0.02060
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