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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009295.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_9009295
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of osarizawaite
 Locality: Osarizawa mine, Akita Prefecture, Honshu, Japan
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              401
_journal_page_last               407
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'Al1.62 Cu0.99 Fe0.39 H6 O14 Pb S2'
_chemical_name_mineral           Osarizawaite
_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                   7.075
_cell_length_b                   7.075
_cell_length_c                   17.248
_cell_volume                     747.691
_exptl_crystal_density_diffrn    4.196
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Pb (Cu.99 Al1.62 Fe.39) S2 O14 H6'
_cod_database_code               9009295
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_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
Pb 0.03690 0.03690 0.06631 0.01845 0.00000 0.00000
Cu 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054
Al 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054
Fe 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054
S 0.01179 0.01179 0.03014 0.00590 0.00000 0.00000
O1 0.03195 0.03195 0.02713 0.01598 0.00000 0.00000
O2 0.01921 0.01921 0.04823 0.01274 -0.00107 0.00107
Oh 0.01065 0.01065 0.02261 0.00475 0.00000 0.00000
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
Pb 0.00000 0.00000 0.00000 1.00000 0.04648
Cu -0.50000 0.00000 0.50000 0.33000 0.01051
Al -0.50000 0.00000 0.50000 0.54000 0.01051
Fe -0.50000 0.00000 0.50000 0.13000 0.01051
S 0.00000 0.00000 0.31060 1.00000 0.01811
O1 0.00000 0.00000 0.39420 1.00000 0.03065
O2 0.22000 -0.22000 -0.05280 1.00000 0.02723
O-h 0.12520 -0.12520 0.13470 1.00000 0.01482
H 0.19080 -0.19080 0.12170 1.00000 0.02267