#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1986
_journal_page_last               1990
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C H6 Cu2 O21 Pb5 S3'
_[local]_cod_chemical_formula_sum_orig 'Pb5 Cu2 S3 O21 C H6'
_chemical_name_mineral           Caledonite
_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
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pbl 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
Sl 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
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
Pbl 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
_cod_database_code 9007575