#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014882.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_9014882
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
_publ_section_title
;
 The crystal chemistry of cosalite based on new electron-microprobe data and
 single-crystal determination of the structure
 Note: Sample 2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1081
_journal_page_last               1107
_journal_paper_doi               10.3749/canmin.48.5.1081
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Habachtal, Hobe Tauern Window, Pinzgau, Austria'
_chemical_formula_sum            'Bi4 Cu0.26 Pb3.867 S10'
_chemical_name_mineral           Cosalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.894
_cell_length_b                   4.0616
_cell_length_c                   19.143
_cell_formula_units_Z            4
_cell_volume                     1857.787
_database_code_amcsd             0017817
_exptl_crystal_density_diffrn    7.059
_cod_original_formula_sum        'Bi4 Pb3.867 Cu.26 S10'
_cod_database_code               9014882
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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 0.15501 0.75000 0.98209 1.00000 0.01850
Bi2 0.30262 0.75000 0.09318 1.00000 0.01900
PbMe3 0.01051 0.25000 0.08977 1.00000 0.02140
Bi4 0.17134 0.25000 0.18559 1.00000 0.01910
PbMe1 0.04038 0.75000 0.27356 0.86700 0.02260
BiMe1 0.04038 0.75000 0.27356 0.13300 0.02260
BiMe2 0.43418 0.25000 0.03430 0.86700 0.02340
Pb3 0.20592 0.75000 0.38200 1.00000 0.02900
Pb4 0.37356 0.75000 0.29288 1.00000 0.02880
Cu1 0.42300 0.25000 0.97800 0.13000 0.07000
Cu2 0.44700 0.25000 0.10400 0.13000 0.07000
S1 0.13850 0.25000 0.47640 1.00000 0.02300
S2 0.22970 0.25000 0.02960 1.00000 0.02100
S3 0.99960 0.75000 0.41350 1.00000 0.02700
S4 0.36350 0.25000 0.15240 1.00000 0.02100
S5 0.46400 0.25000 0.28280 1.00000 0.02100
S6 0.23820 0.75000 0.22800 1.00000 0.02000
S7 0.08840 0.75000 0.12860 1.00000 0.02200
S8 0.12510 0.25000 0.30700 1.00000 0.02000
S9 0.29610 0.25000 0.36090 1.00000 0.01800
S10 0.41560 0.75000 0.43380 1.00000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017817
