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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009254.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_9009254
loop_
_publ_author_name
'Makovicky E'
'Johan Z'
'Karup-Moller S'
_publ_section_title
;
 New data on bukovite, thalcusite, chalcothallite and rohaite
 Locality: Ilimaussaq massif, Greenland
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              122
_journal_page_last               146
_journal_volume                  138
_journal_year                    1980
_chemical_formula_sum            'Ag0.12 Cu5.51 Fe0.72 K0.2 S4 Sb Tl1.8'
_[local]_cod_chemical_formula_sum_orig '(Tl1.8 K.2) Cu5.51 Fe.72 Ag.12 Sb S4'
_chemical_name_mineral           Chalcothallite
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.827
_cell_length_b                   3.827
_cell_length_c                   34.280
_cell_volume                     502.062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-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
Tl 0.00000 0.00000 0.14830 0.90000 0.02700
K 0.00000 0.00000 0.14830 0.10000 0.02700
Cu1 0.00000 0.50000 0.05700 0.86000 0.02200
Fe1 0.00000 0.50000 0.05700 0.12000 0.02200
Ag1 0.00000 0.50000 0.05700 0.02000 0.02200
Cu2 0.00000 0.50000 0.25000 0.86000 0.03700
Fe2 0.00000 0.50000 0.25000 0.12000 0.03700
Ag2 0.00000 0.50000 0.25000 0.02000 0.03700
Cu3 0.50000 0.50000 0.00000 0.35000 0.03100
Sb 0.00000 0.00000 0.00000 1.00000 0.01700
S1 0.50000 0.50000 0.09300 1.00000 ?
S2 0.50000 0.50000 0.21400 1.00000 0.04500