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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/9/01/06/9010667.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_9010667
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Balic-Zunic T'
_publ_section_title
;
 What is the reason for the doubled unit-cell volumes of
 copper-lead-rich pavonite homologues? The crystal structures of
 cupromakovickyite and makovickyite
 Locality: Felbertal, Austria
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              515
_journal_page_last               523
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum            'Ag0.68 Bi5.6 Cu1.062 S9'
_chemical_name_mineral           Makovickyite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.397
_cell_angle_gamma                90
_cell_length_a                   13.239
_cell_length_b                   4.0547
_cell_length_c                   14.667
_cell_volume                     776.762
_exptl_crystal_density_diffrn    6.840
_[local]_cod_chemical_formula_sum_orig 'Cu1.062 Ag.68 Bi5.6 S9'
_cod_database_code               9010667
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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 0.02000 0.14000 0.04300 0.00000 0.00020 0.00000
Cu2 0.03200 0.09000 0.09000 0.00000 0.00600 0.00000
Ag 0.10000 0.04800 0.10000 0.00000 0.07000 0.00000
Bi1 0.02480 0.02730 0.02850 0.00000 0.00380 0.00000
Ag1 0.02480 0.02730 0.02850 0.00000 0.00380 0.00000
Bi2 0.02870 0.02920 0.02520 0.00000 0.00410 0.00000
Bi3 0.03420 0.03250 0.02400 0.00000 0.00250 0.00000
S1 0.02800 0.02800 0.01700 0.00000 0.00080 0.00000
S2 0.02300 0.03000 0.02400 0.00000 0.00080 0.00000
S3 0.02200 0.02700 0.01800 0.00000 0.00060 0.00000
S4 0.02400 0.02400 0.04700 0.00000 0.00320 0.00000
S5 0.03300 0.02600 0.02900 0.00000 0.01400 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
Cu1 0.50000 0.18900 0.50000 0.38400 0.06800
Cu2 -0.01680 0.00000 0.44480 0.14700 0.07000
Ag 0.50000 0.00000 0.50000 0.28000 0.09200
Bi1 0.15070 0.00000 0.06591 0.80000 0.02700
Ag1 0.15070 0.00000 0.06591 0.20000 0.02700
Bi2 0.44756 0.00000 0.19061 1.00000 0.02770
Bi3 0.24868 0.00000 0.62393 1.00000 0.03110
S1 0.50000 0.00000 0.00000 1.00000 0.02460
S2 0.09017 0.00000 0.22856 1.00000 0.02610
S3 0.14326 0.00000 0.45866 1.00000 0.02290
S4 0.20751 0.00000 0.87555 1.00000 0.03270
S5 0.39748 0.00000 0.35899 1.00000 0.02830