#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/79/9017915.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_9017915
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            'Al0.38 Fe1.621 H18 O21 S3'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.9344
_cell_length_b                   10.9344
_cell_length_c                   17.090
_cell_volume                     1769.549
_database_code_amcsd             0021043
_exptl_crystal_density_diffrn    2.068
_cod_data_source_file            inputs/fixed/split/20908.cif
_cod_data_source_block           20908
_cod_original_formula_sum        '(Al.38 Fe1.621) S3 O21 H18'
_cod_database_code               9017915
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
y,-x+y,-z
-y,-x,1/2-z
-x+y,-x,z
-x,-x+y,1/2+z
-x,-y,-z
-x+y,y,1/2-z
-y,x-y,z
y,x,1/2+z
x-y,x,-z
x,x-y,1/2-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
Al 0.00000 0.00000 0.00000 0.66000 0.01480 Al 0
Fe 0.00000 0.00000 0.00000 0.34000 0.01480 Fe 0
Fe1 0.33333 0.66667 0.25000 0.96900 0.01180 Fe 0
Al1 0.33333 0.66667 0.25000 0.03100 0.01180 Al 0
Fe2 0.66667 0.33333 0.00252 0.96600 0.01692 Fe 0
Al2 0.66667 0.33333 0.00252 0.03400 0.01692 Al 0
S 0.24478 0.41509 0.12311 1.00000 0.01538 S 0
O1 0.31837 0.34508 0.09143 1.00000 0.02470 O 0
O2 0.10834 0.31138 0.15505 1.00000 0.02300 O 0
O3 0.22010 0.49412 0.06001 1.00000 0.02240 O 0
O4 0.33577 0.51624 0.18439 1.00000 0.01820 O 0
OW1 0.16739 0.07062 0.06237 1.00000 0.02460 O 0
OW2 0.44900 0.11620 0.21010 1.00000 0.03250 O 0
OW3 0.57210 0.16230 0.07126 1.00000 0.03060 O 0
H1A 0.21800 0.15700 0.07270 1.00000 0.03700 H 0
H1B 0.18000 0.02400 0.09170 1.00000 0.03700 H 0
H2A 0.37400 0.04300 0.20600 1.00000 0.04900 H 0
H2B1 0.51000 0.10600 0.23800 0.47300 0.04900 H 0
H2B2 0.43700 0.17900 0.23400 0.52700 0.04900 H 0
H3A 0.59400 0.10400 0.07100 1.00000 0.04600 H 0
H3B 0.53300 0.15800 0.11600 1.00000 0.04600 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 0021043
