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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009254.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_9009254
loop_
_publ_author_name
'Makovicky, E.'
'Johan, Z.'
'Karup-Moller S'
_publ_section_title
;
 New data on bukovite, thalcusite, chalcothallite and rohaite
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              122
_journal_page_last               146
_journal_volume                  138
_journal_year                    1980
_chemical_compound_source        'Ilimaussaq massif, Greenland'
_chemical_formula_sum            'Ag0.12 Cu5.51 Fe0.72 K0.2 S4 Sb Tl1.8'
_chemical_name_mineral           Chalcothallite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_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
_database_code_amcsd             0014710
_exptl_crystal_density_diffrn    6.807
_cod_original_formula_sum        '(Tl1.8 K.2) Cu5.51 Fe.72 Ag.12 Sb S4'
_cod_database_code               9009254
loop_
_space_group_symop_operation_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