#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/00/9000000.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_9017922
loop_
_publ_author_name
'Gemmi, Mauro'
'Campostrini, Italo'
'Demartin, Francesco'
'Gorelik, Tatiana E.'
'Gramaccioli, Carlo Maria'
_publ_section_title
;
 Structure of the new mineral sarrabusite, Pb₅CuCl₄(SeO₃)₄, solved
 by manual electron-diffraction tomography
;
_journal_coeditor_code           DK5002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              15
_journal_page_last               23
_journal_paper_doi               10.1107/S010876811104688X
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source
'Baccu Locci mine, near Villaputzu, Sardinia, Italy'
_chemical_formula_sum            'Cl4 Cu O12 Pb5 Se4'
_chemical_name_mineral           Sarrabusite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.77
_cell_angle_gamma                90
_cell_length_a                   24.917
_cell_length_b                   5.506
_cell_length_c                   14.242
_cell_volume                     1912.821
_computing_structure_refinement
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
;
_computing_structure_solution
;
SIR2008 (Burla, Caliandro, Camalli,
Carrozzini, Cascarano, De Caro, Giacovazzo, Polidori, Siliqi, Spagna,
R (2007). J. Appl. Cryst. 40, 609-613)
;
_database_code_amcsd             0018633
_exptl_crystal_density_diffrn    6.074
_cod_data_source_file            11588.cif
_cod_data_source_block           11588
_cod_original_formula_sum        'Pb5 Se4 Cu Cl4 O12'
_cod_related_optimal_entry_code  2105051
_cod_database_code               9017922
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.10790 0.06270 0.17310 0.03330
Pb2 0.26800 0.01030 0.36800 0.03330
Pb3 0.00000 0.55420 0.25000 0.03330
Se1 0.16490 0.49850 0.32610 0.02700
Se2 0.04450 0.00840 0.40930 0.02700
Cu 0.00000 0.50000 0.50000 0.03600
Cl1 0.29310 0.49500 0.45990 0.03500
Cl2 0.10170 0.49900 0.53230 0.03500
O1 0.18590 0.74800 0.27640 0.02600
O2 0.06810 0.88800 0.30610 0.02600
O3 0.19440 0.25200 0.27090 0.02600
O4 0.00220 0.25300 0.38160 0.02600
O5 -0.01290 0.78800 0.40940 0.02600
O6 0.09950 0.40400 0.27160 0.02600
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 upstream note 'Note: Automated data' AMCSD 2021-11-08
