#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012402.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_9012402
loop_
_publ_author_name
'Lengauer, C. L.'
'Giester, G.'
'Kirchner, E.'
_publ_section_title
;
 Leogangite, Cu10(AsO4)4(SO4)(OH)6·8H2O, a new mineral from the Leogang mining
 district, Salzburg province, Austria
 Locality: Leogang polymetallic ore district, Salzburg province, Austria
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              187
_journal_page_last               201
_journal_volume                  81
_journal_year                    2004
_chemical_formula_sum            'As4 Cu10 H22 O34 S'
_chemical_name_mineral           Leogangite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.85
_cell_angle_gamma                90
_cell_length_a                   21.770
_cell_length_b                   12.327
_cell_length_c                   10.720
_cell_volume                     2873.248
_[local]_cod_data_source_file    12339.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Cu10 As4 S O34 H22'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.23550 0.03380 0.21840 0.03650
Cu2 0.36380 0.13970 0.09480 0.03870
Cu3 0.16350 0.13550 0.48620 0.04040
Cu4 0.13040 0.45840 0.16090 0.04020
Cu5 0.16340 0.23370 0.19290 0.04120
As1 0.17840 0.38830 0.43490 0.03530
As2 0.31140 0.39130 0.06770 0.03640
S 0.50000 0.08670 0.25000 0.04700
O1 0.17900 0.28600 0.53900 0.04100
O2 0.13980 0.35400 0.30000 0.04000
O3 0.25070 0.42700 0.40500 0.04200
O4 0.13750 0.49600 0.49000 0.03600
O5 0.36330 0.49100 0.06600 0.04300
O6 0.25020 0.43200 0.14500 0.04000
O7 0.34460 0.28500 0.14400 0.04500
O8 0.28930 0.35800 -0.08400 0.04700
O9 0.46300 0.02600 0.32900 0.11100
O10 0.45900 0.15400 0.17100 0.07900
O-H1 0.20920 0.15600 0.32600 0.03800
O-H2 0.11490 0.32000 0.07300 0.03900
O-H3 0.33570 0.08000 0.24900 0.03600
Wat1 0.08000 0.12100 0.21800 0.12000
Wat2 0.11470 0.11800 0.64000 0.06500
Wat3 0.01200 0.32000 0.42500 0.10200
Wat4 0.48500 0.39100 0.10100 0.16000
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
Cu1 0.04400 0.04800 0.01700 0.00000 0.00300 0.00200
Cu2 0.04800 0.05000 0.01800 -0.00100 0.00300 0.00300
Cu3 0.05100 0.04800 0.02300 0.00000 0.00400 0.00300
Cu4 0.04400 0.05800 0.01900 0.00000 0.00100 -0.00100
Cu5 0.05000 0.05500 0.01900 0.00100 0.00200 0.00300
As1 0.04200 0.04700 0.01700 0.00000 0.00120 0.00100
As2 0.04800 0.04400 0.01700 0.00000 0.00170 0.00200
S 0.03600 0.07100 0.03200 0.00000 -0.00200 0.00000
O1 0.03800 0.06000 0.02700 0.00600 0.00100 0.00100
O2 0.05000 0.05000 0.01800 -0.00700 0.00400 -0.00700
O3 0.05000 0.06000 0.02500 0.00700 0.00100 0.00100
O4 0.03900 0.04000 0.02500 0.00000 0.00500 -0.00400
O5 0.02600 0.06000 0.04600 0.00400 0.00400 0.00000
O6 0.06000 0.05000 0.01700 -0.00500 0.00300 -0.00400
O7 0.07000 0.05000 0.02100 0.00400 -0.01800 0.01800
O8 0.06000 0.06000 0.02700 -0.00400 -0.00100 0.00000
O9 0.09000 0.13000 0.11000 0.06000 -0.01000 -0.02000
O10 0.07000 0.08000 0.09000 0.03000 -0.02900 -0.01400
OH1 0.05000 0.05000 0.01900 0.00000 0.01300 -0.00100
OH2 0.03700 0.06000 0.01800 -0.00100 -0.00500 0.00300
OH3 0.02700 0.05000 0.02700 -0.00100 0.00400 0.00800
Wat1 0.11000 0.12000 0.14000 0.05000 -0.01000 -0.01000
Wat2 0.06000 0.09000 0.04400 -0.01300 0.00700 -0.00200
Wat3 0.09000 0.13000 0.09000 0.01000 0.01000 -0.01000
Wat4 0.14000 0.17000 0.16000 -0.01000 0.01000 0.00000