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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005751.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_9005751
loop_
_publ_author_name
'Majzlan, J.'
'Navrotsky, A.'
'McCleskey, R. B.'
'Alpers, C. N.'
_publ_section_title
;
 Thermodynamic properties and crystal structure refinement of
 ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
 Locality: synthetic
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              175
_journal_page_last               186
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Al1.058 Fe2.942 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                   10.9153
_cell_length_b                   10.9153
_cell_length_c                   17.0770
_cell_volume                     1762.031
_exptl_crystal_density_diffrn    2.061
_[local]_cod_chemical_formula_sum_orig 'Fe2.942 Al1.058 S6 O42 H36'
_cod_database_code               9005751
_amcsd_database_code             AMCSD#0007086
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
Fe1 0.00000 0.00000 0.00000 0.08600 0.03530
Al1 0.00000 0.00000 0.00000 0.91400 0.03530
Fe2 0.33333 0.66667 0.25000 1.00000 0.03530
Fe3 0.66667 0.33333 0.00330 0.92800 0.03530
Al3 0.66667 0.33333 0.00330 0.07200 0.03530
S 0.24510 0.41450 0.12250 1.00000 0.03390
O1 0.31910 0.34520 0.09180 1.00000 0.04010
O2 0.10560 0.30760 0.15520 1.00000 0.04010
O3 0.22350 0.49420 0.05870 1.00000 0.04010
O4 0.33600 0.51450 0.18330 1.00000 0.04010
Wat5 0.16530 0.07020 0.06350 1.00000 0.04010
Wat6 0.45120 0.11870 0.21220 1.00000 0.04010
Wat7 0.56980 0.16130 0.07370 1.00000 0.04010