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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/9/9000400.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_9000400
loop_
_publ_author_name
'Thomas, J. N.'
'Robinson, P. D.'
'Fang, J. H.'
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulfates. IV. The
 crystal structure of quenstedtite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              582
_journal_page_last               586
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Fe2 H22 O23 S3'
_chemical_name_mineral           Quenstedtite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.18
_cell_angle_beta                 101.73
_cell_angle_gamma                96.27
_cell_length_a                   6.184
_cell_length_b                   23.60
_cell_length_c                   6.539
_cell_volume                     924.355
_exptl_crystal_density_diffrn    2.149
_[local]_cod_chemical_formula_sum_orig 'Fe2 S3 O23 H22'
_cod_database_code               9000400
_amcsd_database_code             AMCSD#0000408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.14110 0.11460 0.33650 0.03863
Fe2 0.46840 0.61820 0.24340 0.03863
S1 0.26330 0.28130 0.95730 0.01773
S2 0.12810 0.57320 0.79010 0.01646
S3 0.44620 0.07710 0.76230 0.01773
O1 0.08400 0.31360 0.97200 0.02913
O2 0.40800 0.28430 0.16400 0.03293
O3 0.18600 0.22100 0.87100 0.03166
O4 0.39300 0.30720 0.81000 0.02786
O5 0.22900 0.52880 0.70100 0.03420
O6 0.05900 0.61120 0.63700 0.03040
O7 0.05100 0.44980 0.11900 0.02533
O8 0.30100 0.60710 0.96000 0.03673
O9 0.33400 0.03160 0.85200 0.03546
O10 0.43900 0.87900 0.07200 0.03166
O11 0.40000 0.94440 0.35600 0.03166
O12 0.27400 0.10220 0.62000 0.03420
Wat1 0.05200 0.18600 0.45300 0.03040
Wat2 0.43100 0.15330 0.29200 0.03673
Wat3 0.01000 0.13250 0.04500 0.02533
Wat4 0.20000 0.03900 0.21000 0.02913
Wat5 0.16000 0.92770 0.65300 0.02786
Wat6 0.28300 0.42280 0.81700 0.03040
Wat7 0.23200 0.65910 0.34300 0.02280
Wat8 0.37200 0.36990 0.44900 0.02786
Wat9 0.33300 0.54190 0.32200 0.03420
Wat10 0.36600 0.78540 0.37000 0.04939
Wat11 0.17900 0.75060 0.79400 0.04559