#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011956.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_9011956
loop_
_publ_author_name
'Scordari, F.'
_publ_section_title
;
 Fibroferrite: A mineral with a {Fe(OH)(H2O)2SO4} spiral chain and its
 relationship to Fe(OH)SO4, butlerite and parabutlerite
 Locality: Saint Felix de Pailleres, France
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              17
_journal_page_last               29
_journal_volume                  28
_journal_year                    1981
_chemical_formula_sum            'Fe H11 O10 S'
_chemical_name_mineral           Fibroferrite
_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                   24.17699
_cell_length_b                   24.17699
_cell_length_c                   7.656
_cell_volume                     3875.583
_[local]_cod_data_source_file    11647.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Fe (O10 S) H11'
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
Fe 0.39790 0.05600 0.28380 0.01317
O-H5 0.34300 0.97170 0.38030 0.01532
S 0.27190 0.06820 0.33320 0.00671
O1 0.24670 0.02220 0.18320 0.00899
O2 0.23810 0.03390 0.49050 0.03470
O3 0.26380 0.12260 0.30120 0.02875
O4 0.34100 0.09040 0.35590 0.01203
Wat6 0.46170 0.14830 0.20360 0.02166
Wat7 0.46420 0.03120 0.21440 0.01912
Wat8 0.56120 0.22750 0.39880 0.02558
Wat9 0.23480 0.55590 0.10330 0.02862
Wat10 0.09780 0.23240 0.29340 0.03496
_cod_database_code 9011956