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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/9/00/48/9004825.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_9004825
loop_
_publ_author_name
'Forster, H. J.'
'Cooper, M. A.'
'Roberts, A. C.'
'Stanley, C. J.'
'Criddle, A. J.'
'Hawthorne, F. C.'
'Laflamme, J. H. G.'
'Tischendorf, G.'
_publ_section_title
;Schlemaite, (Cu,_)6(Pb,Bi)Se4, a new mineral species from
 Niederschlema-Alberoda, Erzgebirge, Germany: Description and crystal
 structure Locality: Niederschlema-Alberoda, Erzgebirge, Germany
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1433
_journal_page_last               1444
_journal_paper_doi               10.2113/gscanmin.41.6.1433
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Niederschlema-Alberoda, Erzgebirge, Germany'
_chemical_formula_sum            'Ag0.2 Bi0.39 Cu5.85 Pb0.61 Se4'
_chemical_name_mineral           Schlemaite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.066
_cell_angle_gamma                90
_cell_length_a                   9.5341
_cell_length_b                   4.1004
_cell_length_c                   10.2546
_cell_volume                     394.719
_database_code_amcsd             0005918
_exptl_crystal_density_diffrn    7.716
_cod_original_formula_sum        'Cu5.85 Ag.2 (Pb.61 Bi.39) Se4'
_cod_database_code               9004825
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
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
Cu1 0.04800 0.02000 0.04200 0.00000 0.01800 0.00000
Cu2 0.04400 0.02300 0.04300 0.00000 0.02600 0.00000
Cu3 0.01300 0.03600 0.02400 0.00000 0.00500 0.00000
Cu4 0.03800 0.05600 0.03400 0.01400 -0.00400 -0.00100
Cu5 0.03800 0.08300 0.06500 0.02900 0.01200 0.03900
Ag 0.03500 0.05700 0.06100 0.00000 -0.01700 0.00000
Pb 0.04600 0.02200 0.04250 0.00000 0.02000 0.00000
Bi 0.04600 0.02200 0.04250 0.00000 0.02000 0.00000
Se1 0.01800 0.01900 0.01700 0.00000 0.00400 0.00000
Se2 0.01800 0.01700 0.01700 0.00000 0.00580 0.00000
Se3 0.02400 0.01700 0.01700 0.00000 0.00900 0.00000
Se4 0.02400 0.03000 0.02000 0.00000 0.00900 0.00000
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
Cu1 -0.08720 0.25000 -0.04090 1.00000 0.03500
Cu2 0.25880 0.25000 0.02730 1.00000 0.03400
Cu3 0.58300 0.25000 0.47400 0.54000 0.02400
Cu4 0.50000 0.32700 -0.08490 0.92000 0.04400
Cu5 0.71270 0.07500 0.72080 0.48000 0.06200
Cu6 0.50900 0.25000 0.21200 0.18000 0.01800
Cu7 0.56100 0.25000 0.89100 0.07000 0.01000
Cu8 0.53700 0.25000 0.44600 0.26000 0.03600
Ag 0.34570 0.25000 0.29120 0.20000 0.05400
Pb 0.11780 0.25000 0.67020 0.61000 0.03540
Bi 0.11780 0.25000 0.67020 0.39000 0.03540
Se1 0.16500 0.75000 0.48870 1.00000 0.01790
Se2 0.30080 0.75000 -0.08800 1.00000 0.01710
Se3 0.08830 0.25000 0.18370 1.00000 0.01880
Se4 0.52890 0.75000 0.32680 1.00000 0.02380