#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000206.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_9000206
loop_
_publ_author_name
'Fang, J. H.'
'Robinson, P. D.'
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The
 crystal structure of coquimbite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1534
_journal_page_last               1540
_journal_volume                  55
_journal_year                    1970
_chemical_formula_sum            'Al0.9 Fe3.1 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_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            2
_cell_length_a                   10.922
_cell_length_b                   10.922
_cell_length_c                   17.084
_cell_volume                     1764.918
_database_code_amcsd             0000211
_exptl_crystal_density_diffrn    2.066
_cod_original_formula_sum        'Al.9 Fe3.1 S6 O42 H36'
_cod_database_code               9000206
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 0.90000 0.01355 Al 0
Fe 0.00000 0.00000 0.00000 0.10000 0.01355 Fe 0
Fe1 0.33330 0.66670 0.25000 1.00000 0.02166 Fe 0
Fe2 0.66670 0.33330 0.00250 1.00000 0.02774 Fe 0
S 0.24440 0.41460 0.12320 1.00000 0.00621 S 0
O1 0.31870 0.34510 0.09090 1.00000 0.01798 O 0
O2 0.10810 0.31060 0.15480 1.00000 0.01305 O 0
O3 0.21970 0.49460 0.05970 1.00000 0.01532 O 0
O4 0.33490 0.51580 0.18380 1.00000 0.00937 O 0
Wat1 0.16450 0.06980 0.06220 1.00000 0.01494 O 2
Wat2 0.44850 0.11530 0.21010 1.00000 0.02166 O 2
Wat3 0.57200 0.16160 0.07200 1.00000 0.02153 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
;
2023-05-10T18:45:58+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 0000211