#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004830
loop_
_publ_author_name
'Topa D'
'Makovicky E'
'Balic-Zunic T'
_publ_section_title
;
 Crystal structures and crystal chemistry of members of the cuprobismutite
 homologous series of sulfosalts
 Locality: Felbertal Austria
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1481
_journal_page_last               1501
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Bi6.292 Ag.708 Cu4 S12'
_chemical_name_mineral           Cuprobismutite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.710
_cell_angle_gamma                90
_cell_length_a                   17.590
_cell_length_b                   3.9219
_cell_length_c                   15.177
_cell_volume                     1028.766
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi1 0.00000 0.50000 0.00000 0.29200 0.03040
Ag1 0.00000 0.50000 0.00000 0.70800 0.03040
Bi2 0.33456 0.50000 0.09272 1.00000 0.02930
Bi3 0.49537 0.00000 0.28002 1.00000 0.02930
Bi4 0.24520 0.50000 0.37071 1.00000 0.02700
Cu1 0.15528 0.00000 0.14082 1.00000 0.05620
Cu2 0.08802 0.00000 0.47966 1.00000 0.03990
S1 0.16381 0.50000 0.05920 1.00000 0.02940
S2 0.48973 0.50000 0.12471 1.00000 0.02750
S3 0.34252 0.00000 0.22009 1.00000 0.02550
S4 0.15341 0.00000 0.28959 1.00000 0.02530
S5 0.46745 0.50000 0.38695 1.00000 0.02770
S6 0.16142 0.50000 0.49378 1.00000 0.02650
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
Bi1 0.02800 0.02950 0.03410 0.00000 0.00680 0.00000
Ag1 0.02800 0.02950 0.03420 0.00000 0.00680 0.00000
Bi2 0.03000 0.02190 0.03400 0.00000 0.00120 0.00000
Bi3 0.03110 0.02390 0.03210 0.00000 0.00380 0.00000
Bi4 0.02500 0.02480 0.03070 0.00000 0.00370 0.00000
Cu1 0.09290 0.04160 0.03600 0.00000 0.01660 0.00000
Cu2 0.03480 0.03650 0.04780 0.00000 0.00600 0.00000
S1 0.03530 0.02300 0.02870 0.00000 0.00270 0.00000
S2 0.02520 0.02670 0.03110 0.00000 0.00660 0.00000
S3 0.02150 0.02320 0.03150 0.00000 0.00460 0.00000
S4 0.02030 0.02320 0.03150 0.00000 0.00280 0.00000
S5 0.03090 0.02380 0.02940 0.00000 0.00820 0.00000
S6 0.02850 0.02060 0.02880 0.00000 0.00170 0.00000