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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000649.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_9000649
loop_
_publ_author_name
'Wan, C.'
'Ghose, S.'
'Rossman, G. R.'
_publ_section_title
;
 Guildite, a layer structure with a ferric hydroxy-sulphate chain and its optical
 absorption spectra
 Note: OW2 y-coordinate changed in order to reproduce OW2 bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              478
_journal_page_last               483
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Cu Fe H4 O13 S2'
_chemical_name_mineral           Guildite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.28
_cell_angle_gamma                90
_cell_length_a                   9.786
_cell_length_b                   7.134
_cell_length_c                   7.263
_cell_volume                     489.130
_exptl_crystal_density_diffrn    2.686
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_661'
_[local]_cod_chemical_formula_sum_orig 'Fe Cu S2 H4 O13'
_cod_database_code               9000649
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Fe 0.00000 0.00000 0.00000 0.00988
Cu 0.34970 0.25000 0.62240 0.01583
S1 0.01800 0.25000 0.63620 0.00899
S2 0.70560 0.25000 0.88280 0.00937
H1 0.03500 0.25000 0.22900 0.06485
H2 0.73800 0.06100 0.44300 0.04433
H3 0.44500 0.25000 0.90200 0.04433
O1 0.11720 0.25000 0.51630 0.01456
O2 0.04890 0.08120 0.76120 0.01608
O3 0.87270 0.25000 0.52230 0.01684
O4 0.79440 0.07980 0.89030 0.01621
O5 0.59670 0.25000 0.70280 0.01532
O6 0.64360 0.25000 0.43300 0.02305
O-h 0.04870 0.25000 0.11480 0.00975
OW1 0.37310 0.25000 0.35480 0.06485
OW2 0.64980 0.47650 0.37730 0.05193
OW3 0.35490 0.25000 0.90390 0.04306