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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016315.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_9016315
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Sejkora, J.'
'Dittrich, H.'
_publ_section_title
;
 The crystal structure of watkinsonite, Cu2PbBi4Se8,
 from the Zalesi uranium deposit, Czech Republic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1109
_journal_page_last               1118
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Zalesi uranium deposit, Czech Republic'
_chemical_formula_sum            'Ag0.32 Bi4 Cu1.68 Pb Se8'
_chemical_name_mineral           Watkinsonite
_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                 108.931
_cell_angle_gamma                90
_cell_length_a                   12.952
_cell_length_b                   4.1523
_cell_length_c                   15.155
_cell_volume                     770.959
_database_code_amcsd             0017825
_exptl_crystal_density_diffrn    7.823
_[local]_cod_chemical_formula_sum_orig 'Cu1.68 Ag.32 Pb Bi4 Se8'
_cod_database_code               9016315
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 0.06000 0.18400 0.02500 0.00000 0.02100 0.00000
Ag1 0.10900 0.09700 0.00700 0.00000 -0.01200 0.00000
Cu2 0.03000 0.01200 0.03700 0.00000 0.01400 0.00000
Pb 0.02550 0.01740 0.04380 0.00000 0.01170 0.00000
Bi1 0.01760 0.01260 0.01890 0.00000 0.00430 0.00000
Bi2 0.01520 0.01280 0.01930 0.00000 0.00420 0.00000
Bi3 0.01550 0.01200 0.02240 0.00000 0.00340 0.00000
Bi4 0.01870 0.01670 0.02570 0.00000 0.00310 0.00000
Se1 0.01260 0.01300 0.01600 0.00000 0.00400 0.00000
Se2 0.01270 0.01400 0.01700 0.00000 0.00300 0.00000
Se3 0.01370 0.01300 0.03000 0.00000 0.00700 0.00000
Se4 0.01730 0.01400 0.02600 0.00000 0.00900 0.00000
Se5 0.01500 0.01200 0.02100 0.00000 0.00600 0.00000
Se6 0.01350 0.01200 0.01800 0.00000 0.00200 0.00000
Se7 0.01320 0.01300 0.02000 0.00000 0.00400 0.00000
Se8 0.01360 0.01100 0.01500 0.00000 0.00300 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 0.37880 0.25000 0.90090 0.68000 0.08800
Ag1 0.38600 0.25000 0.90060 0.32000 0.07900
Cu2 0.47134 0.25000 0.53715 1.00000 0.02580
Pb 0.23691 0.25000 0.33139 1.00000 0.02880
Bi1 0.04295 0.25000 0.88759 1.00000 0.01670
Bi2 0.56525 0.25000 0.29021 1.00000 0.01610
Bi3 0.70545 0.25000 0.90960 1.00000 0.01730
Bi4 0.92454 0.25000 0.37818 1.00000 0.02130
Se1 0.12568 0.25000 0.50967 1.00000 0.01410
Se2 0.13530 0.25000 0.11562 1.00000 0.01520
Se3 0.30144 0.25000 0.73696 1.00000 0.01890
Se4 0.43836 0.25000 0.06837 1.00000 0.01850
Se5 0.61451 0.25000 0.70857 1.00000 0.01610
Se6 0.63573 0.25000 0.48096 1.00000 0.01510
Se7 0.80926 0.25000 0.11716 1.00000 0.01550
Se8 0.95263 0.25000 0.69674 1.00000 0.01360
_journal_paper_doi 10.3749/canmin.48.5.1109