#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000251.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_9000251
loop_
_publ_author_name
'Robinson, P. D.'
'Fang, J. H.'
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulphates: II. The
 crystal structure of paracoquimbite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1567
_journal_page_last               1572
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe2 H9 O21 S3'
_chemical_name_mineral           Paracoquimbite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.926
_cell_length_b                   10.926
_cell_length_c                   51.300
_cell_volume                     5303.595
_exptl_crystal_density_diffrn    2.078
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_260'
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Fe2 S3 O21 H9'
_cod_database_code               9000251
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.00000 0.00000 0.00000 0.04306
Fe2 0.00000 0.00000 0.50000 0.04559
Fe3 0.00000 0.00000 0.25070 0.04053
Fe4 0.00000 0.00000 0.16770 0.04053
Fe5 0.00000 0.00000 0.66520 0.04433
S1 0.24900 0.41690 0.87560 0.02280
S2 0.58400 0.75540 0.95930 0.02280
O1 0.32500 0.34900 0.86500 0.03040
O2 0.65500 0.68200 0.96970 0.03420
O3 0.11400 0.31000 0.88650 0.03166
O4 0.68500 0.89200 0.94860 0.03040
O5 0.22300 0.49300 0.85450 0.02660
O6 0.50400 0.77800 0.98070 0.02660
O7 0.33900 0.52000 0.89600 0.02153
O8 0.48100 0.66200 0.93880 0.02533
O-H9 0.17100 0.07300 0.85530 0.03166
O-H10 0.92900 0.82600 0.97870 0.03673
O-H11 0.44600 0.11400 0.90160 0.03546
O-H12 0.88600 0.55000 0.92900 0.03420
O-H13 0.59600 0.43400 0.85520 0.03420
O-H14 0.57500 0.41000 0.97550 0.03673