#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010669.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_9010669
loop_
_publ_author_name
'Ertl, A.'
'Dyar, M. D.'
'Hughes, J. M.'
'Brandstatter, F.'
'Gunter, M. E.'
'Prem, M.'
'Peterson, R. C.'
_publ_section_title
;
 Pertlikite, a new tetragonal Mg-rich member of the voltaite group from Madeni Zakh, Iran
 Locality: Madeni Zakh, Iran
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              661
_journal_page_last               669
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum            'Al Fe4.47 H84 K2 Mg3.53 O66.252 S12'
_chemical_name_mineral           Pertlikite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   19.2080
_cell_length_b                   19.2080
_cell_length_c                   27.2158
_cell_volume                     10041.195
_exptl_crystal_density_diffrn    2.606
_[local]_cod_cif_authors_sg_H-M  'I 41/a c d'
_[local]_cod_chemical_formula_sum_orig 'S12 Fe4.47 Mg3.53 Al K2 O66.252 H84'
_cod_original_cell_volume        10041.194
_cod_database_code               9010669
_amcsd_database_code             AMCSD#0006150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
S1 0.96172 0.01319 0.88167 1.00000 0.01256
S2 0.85585 0.09319 0.01219 1.00000 0.01247
S3 0.10633 0.13065 0.97439 1.00000 0.01271
Fe1 0.00000 0.00000 0.00000 1.00000 0.01297
Fe2 0.79421 0.00000 0.75000 0.71900 0.01341
Mg2 0.79421 0.00000 0.75000 0.28100 0.01341
Mg3 0.85252 0.14740 0.89717 0.74200 0.01346
Fe3 0.85252 0.14739 0.89717 0.25800 0.01346
Al 0.00000 0.25000 0.12500 1.00000 0.01185
K 0.00007 0.00000 0.75000 1.00000 0.03164
O1 0.94004 -0.05104 0.85726 1.00000 0.02930
O2 0.00530 0.05430 0.84827 1.00000 0.02340
O3 0.89868 0.05176 0.89558 1.00000 0.02300
O4 0.00262 -0.00378 0.92639 1.00000 0.01930
O5 0.85269 0.13891 0.05494 1.00000 0.02900
O6 0.82315 0.12712 0.96982 1.00000 0.02290
O7 0.81894 0.02821 0.02480 1.00000 0.02330
O8 0.92949 0.07699 0.00033 1.00000 0.01900
O9 0.08850 0.19804 0.99582 1.00000 0.02980
O10 0.08053 0.12894 0.92374 1.00000 0.02390
O11 0.18249 0.12144 0.97558 1.00000 0.02450
O12 0.07354 0.07388 0.00326 1.00000 0.01920
O13 0.94033 0.19736 0.92101 1.00000 0.02470
H13A 0.97440 0.17770 0.92080 1.00000 0.06500
H13B 0.93160 0.22570 0.94130 1.00000 0.07300
O14 0.79926 0.04325 0.68084 1.00000 0.02520
H14A 0.83890 0.04670 0.67160 1.00000 0.07900
H14B 0.76830 0.06880 0.67440 1.00000 0.10600
O15 0.75947 0.10238 0.87849 1.00000 0.02480
H15A 0.72750 0.11200 0.89660 1.00000 0.06400
H15B 0.75200 0.09600 0.85050 1.00000 0.10300
Wat1 -0.01370 0.19270 0.17896 0.22500 0.01980
Wat2 -0.01900 0.15850 0.10342 0.22200 0.02100
Wat3 -0.07590 0.28200 0.08946 0.23600 0.02270
Wat4 0.05790 0.26390 0.17991 0.22100 0.02160
Wat5 0.08980 0.26850 0.10361 0.23300 0.02130
Wat6 -0.03320 0.32690 0.08894 0.22800 0.02180
Wat7 0.00000 0.25000 0.19460 0.12900 0.02300
Wat8 -0.06970 0.31970 0.12500 0.13400 0.02400
Wat9 0.06940 0.31940 0.12500 0.13300 0.02300