#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/46/9014675.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_9014675
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        'Bukov, Czechoslovakia'
_chemical_formula_sum            'Cu1.55 Fe0.45 Se2 Tl'
_chemical_name_mineral           Bukovite
_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                   3.976
_cell_length_b                   3.976
_cell_length_c                   13.70
_cell_formula_units_Z            2
_cell_volume                     216.577
_database_code_amcsd             0018803
_exptl_crystal_density_diffrn    7.451
_cod_original_formula_sum        'Tl (Cu1.55 Fe.45) Se2'
_cod_database_code               9014675
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
Tl 0.00000 0.00000 0.00000 1.00000
Cu 0.00000 0.50000 0.25000 0.77500
Fe 0.00000 0.50000 0.25000 0.22500
Se 0.00000 0.00000 0.35500 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018803
