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#$Date: 2013-04-02 17:52:07 +0300 (Tue, 02 Apr 2013) $
#$Revision: 78820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007575.cif $
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#
# 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_9007575
loop_
_publ_author_name
'Giacovazzo, C.'
'Menchetti, S.'
'Scordari, F.'
_publ_section_title
;
 The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1986
_journal_page_last               1990
_journal_paper_doi               10.1107/S056774087300590X
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C H6 Cu2 O21 Pb5 S3'
_chemical_name_mineral           Caledonite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.089
_cell_length_b                   7.146
_cell_length_c                   6.560
_cell_volume                     941.727
_exptl_crystal_density_diffrn    5.690
_[local]_cod_chemical_formula_sum_orig 'Pb5 Cu2 S3 (O21 C) H6'
_cod_depositor_comments
;
 Fixing _atom_site_label values from 'Sl' to 'S1'.

 Antanas Vaitkus
 2013-04-02
;
_cod_database_code               9007575
_amcsd_database_code             AMCSD#0009403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+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
Pb1 0.01227 0.01707 0.01875 0.00000 0.00000 -0.00214
Pb2 0.01431 0.01449 0.01003 -0.00436 -0.00067 -0.00071
Pb3 0.01431 0.00802 0.01308 0.00145 -0.00067 -0.00047
Cu 0.01022 0.01009 0.01243 -0.00145 0.00134 0.00332
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.50000 0.09180 0.50000 0.01646
Pb2 0.39960 0.41460 0.03980 0.01267
Pb3 0.33860 0.88700 0.06840 0.01140
Cu 0.25110 0.49100 0.31210 0.01140
S1 0.50000 0.55880 0.55520 0.01140
S2 0.33670 0.12550 0.55660 0.01140
O-H1 0.16400 0.37200 0.35200 0.00253
O-H2 0.34000 0.60800 0.27400 0.01520
O-H3 0.27500 0.35600 0.06000 0.00633
O1 0.50000 0.43000 0.72800 0.03800
O2 0.50000 0.43500 0.35800 0.00380
O3 0.44100 0.68400 0.55600 0.00760
O4 0.28400 0.27400 0.56600 0.01520
O5 0.30300 0.95000 0.51600 0.01646
O6 0.37500 0.10900 0.76300 0.02913
O7 0.38500 0.17200 0.39300 0.01773
O8 0.44600 0.75300 0.05100 0.01267
O9 0.50000 0.01500 0.13600 0.02280
C 0.50000 0.84100 0.09700 0.01646