#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008290.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_9008290
loop_
_publ_author_name
'Sabelli, C.'
_publ_section_title
;
 The crystal structure of chalcophyllite
 Locality: Cornwall, England
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              129
_journal_page_last               140
_journal_volume                  151
_journal_year                    1980
_chemical_formula_sum            'Al As2 Cu9 H48 O44 S1.5'
_chemical_name_mineral           Chalcophyllite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.756
_cell_length_b                   10.756
_cell_length_c                   28.6780
_cell_volume                     2873.301
_exptl_crystal_density_diffrn    2.686
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Cu9 Al As2 S1.5 O44 H48'
_cod_original_cell_volume        2873.300
_cod_database_code               9008290
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
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
Cu1 0.00180 0.00031 0.03042 -0.00048 0.00189 0.00027
Cu2 0.00158 0.00018 0.02833 0.00031 0.00244 0.00000
Al 0.00009 0.00009 0.02375 0.00004 0.00000 0.00000
As 0.01002 0.01002 0.03625 0.00501 0.00000 0.00000
S 0.02189 0.02189 0.02833 0.01095 0.00000 0.00000
Oh1 0.00646 0.00655 0.01500 0.00338 -0.00217 -0.00027
O2 0.00558 0.00132 0.04416 -0.00048 0.00203 -0.00014
Ow3 0.02752 0.02365 0.03625 0.01222 -0.00122 0.00244
Oh4 0.00440 0.00523 0.02375 0.00251 0.00189 -0.00014
O5 0.02378 0.02378 0.04083 0.01187 0.00000 0.00000
O6 0.04835 0.04835 0.06166 0.02418 0.00000 0.00000
O7 0.04176 0.04747 0.07125 0.00967 -0.00961 -0.02057
Ow8 0.11473 0.08572 0.04083 0.06154 -0.01069 -0.00541
Ow9 0.06550 0.08000 0.06500 0.05143 -0.02544 -0.01746
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
Cu1 0.50000 0.50000 0.50000 1.00000 0.01127
Cu2 0.33719 0.17841 0.50598 1.00000 0.01001
Al 0.00000 0.00000 0.50000 1.00000 0.00785
As 0.66667 0.33333 0.46011 1.00000 0.01887
S 0.33333 0.66667 0.32570 0.75000 0.02406
O-h1 0.32460 0.34810 0.52780 1.00000 0.00925
O2 0.52180 0.33330 0.48220 1.00000 0.01798
Ow3 0.34670 0.45880 0.43340 1.00000 0.02951
O-h4 0.12960 0.16200 0.46390 1.00000 0.01102
O5 0.66667 0.33333 0.40370 1.00000 0.02951
O6 0.33333 0.66667 0.37630 0.75000 0.05281
O7 0.22530 0.52530 0.30810 0.75000 0.05889
Ow8 0.33240 0.35630 0.28760 1.00000 0.07523
Ow9 0.41370 0.30880 0.37270 1.00000 0.06345
H1 0.33000 0.35200 0.55800 1.00000 0.05066
H2 0.12300 0.15100 0.43200 1.00000 0.05066
H3 0.34300 0.52800 0.41500 1.00000 0.05066
H4 0.36500 0.41500 0.40500 1.00000 0.05066
H5 0.30300 0.41300 0.28900 1.00000 0.05066
H6 0.42000 0.39800 0.30600 1.00000 0.05066
H7 0.31200 0.25200 0.36800 1.00000 0.05066
H8 0.50600 0.31700 0.37800 1.00000 0.05066