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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000400
_chemical_name 'Quenstedtite'
loop_
_publ_author_name
'Thomas J N'
'Robinson P D'
'Fang J H'
_journal_name_full "American Mineralogist"
_journal_volume 59
_journal_year 1974
_journal_page_first 582
_journal_page_last 586
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulfates. IV. The
 crystal structure of quenstedtite
;
_chemical_formula_sum 'Fe2 S3 O23 H22'
_cell_length_a 6.184
_cell_length_b 23.60
_cell_length_c 6.539
_cell_angle_alpha 94.18
_cell_angle_beta 101.73
_cell_angle_gamma 96.27
_cell_volume 924.355
_symmetry_space_group_name_H-M 'P -1'
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_Uiso_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