#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004771.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_9004771
loop_
_publ_author_name
'Groat, L. A.'
'Jambor, J. L.'
'Pemberton, B. C.'
_publ_section_title
;
 The crystal structure of argentojarosite, AgFe3(SO4)2(OH)6
 Locality: Tintic Standard mine at Dividend, central Utah
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              921
_journal_page_last               928
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Ag Al0.12 Fe2.88 H6 O14 S2'
_chemical_name_mineral           Argentojarosite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3398
_cell_length_b                   7.3398
_cell_length_c                   16.538
_cell_volume                     771.582
_exptl_crystal_density_diffrn    3.655
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5539'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Ag (Fe2.88 Al.12) S2 O14 H6'
_cod_database_code               9004771
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
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,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_occupancy
_atom_site_U_iso_or_equiv
AgA 0.00000 0.00000 0.50000 1.00000 0.03090
FeG 0.50000 0.00000 0.00000 0.96000 0.00760
AlG 0.50000 0.00000 0.00000 0.04000 0.00760
ST 0.00000 0.00000 0.18769 1.00000 0.00850
O1 0.55680 0.44320 0.11590 1.00000 0.01360
O2 0.00000 0.00000 0.09920 1.00000 0.01280
O-h 0.45890 0.54110 0.29990 1.00000 0.01210
H 0.53100 0.46900 0.27900 1.00000 0.05000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
AgA 0.03880 0.03880 0.01530 0.01940 0.00000 0.00000
FeG 0.00670 0.00470 0.01080 0.00240 0.00000 -0.00010
AlG 0.00670 0.00470 0.01080 0.00240 0.00000 -0.00010
ST 0.00840 0.00840 0.00860 0.00420 0.00000 0.00000
O1 0.01700 0.01700 0.01200 0.01240 -0.00090 0.00090
O2 0.01400 0.01400 0.00900 0.00720 0.00000 0.00000
Oh 0.00800 0.00800 0.01900 0.00290 0.00240 -0.00240