#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000206.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_length_a                   10.922
_cell_length_b                   10.922
_cell_length_c                   17.084
_cell_volume                     1764.918
_exptl_crystal_density_diffrn    2.066
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_210'
_[local]_cod_chemical_formula_sum_orig 'Al.9 Fe3.1 S6 O42 H36'
_cod_database_code               9000206
loop_
_symmetry_equiv_pos_as_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
Al 0.00000 0.00000 0.00000 0.90000 0.01355
Fe 0.00000 0.00000 0.00000 0.10000 0.01355
Fe1 0.33330 0.66670 0.25000 1.00000 0.02166
Fe2 0.66670 0.33330 0.00250 1.00000 0.02774
S 0.24440 0.41460 0.12320 1.00000 0.00621
O1 0.31870 0.34510 0.09090 1.00000 0.01798
O2 0.10810 0.31060 0.15480 1.00000 0.01305
O3 0.21970 0.49460 0.05970 1.00000 0.01532
O4 0.33490 0.51580 0.18380 1.00000 0.00937
Wat1 0.16450 0.06980 0.06220 1.00000 0.01494
Wat2 0.44850 0.11530 0.21010 1.00000 0.02166
Wat3 0.57200 0.16160 0.07200 1.00000 0.02153