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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013635.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_9013635
loop_
_publ_author_name
'Grey, I. E.'
'Mumme, W. G.'
'Mills, S. J.'
'Birch, W. D.'
'Wilson, N. C.'
_publ_section_title
;
 The crystal chemical role of Zn in alunite-type minerals:
 Structure refinements for kintoreite and zincian kintoreite
 Locality: Kintore mine at Broken Hill, New South Wales
;
_journal_name_full               'American Mineralogist'
_journal_page_first              676
_journal_page_last               683
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As0.766 Fe3 H6 O14 P1.08 Pb S0.16 Zn0.31'
_chemical_name_mineral           Kintoreite
_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                   7.3789
_cell_length_b                   7.3789
_cell_length_c                   16.8552
_cell_volume                     794.782
_exptl_crystal_density_diffrn    4.519
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Pb Fe3 Zn.31 P1.08 S.16 As.766 O14 H6'
_cod_database_code               9013635
_amcsd_database_code             AMCSD#0004931
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
Pb 0.06300 0.00000 0.00000 0.16667 0.03130
Fe 0.50000 0.00000 0.50000 1.00000 0.01330
Zn 0.06530 -0.06530 0.49540 0.05170 0.02500
PX 0.00000 0.00000 0.31364 0.54000 0.01020
SX 0.00000 0.00000 0.31364 0.08000 0.01020
AsX 0.00000 0.00000 0.31364 0.38300 0.01020
O1 0.00000 0.00000 0.59370 1.00000 0.02400
O2 0.21580 -0.21580 -0.05340 1.00000 0.01930
O-H3 0.12720 -0.12720 0.13300 1.00000 0.01530