#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013793.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_9013793
loop_
_publ_author_name
'Schofield, P. F.'
'Wilson, C. C.'
'Knight, K. S.'
'Kirk, C. A.'
_publ_section_title
;
 Proton location and hydrogen bonding in the hydrous lead copper
 sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              649
_journal_page_last               662
_journal_paper_doi               10.3749/canmin.47.3.649-662
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Leadhills, Lanarkshire, Scotland'
_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                   20.085
_cell_length_b                   7.141
_cell_length_c                   6.563
_cell_formula_units_Z            2
_cell_volume                     941.311
_database_code_amcsd             0006294
_exptl_crystal_density_diffrn    5.692
_cod_original_formula_sum        'Pb5 Cu2 S3 O21 C H6'
_cod_database_code               9013793
loop_
_space_group_symop_operation_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
Pb1 0.50000 0.09330 0.50000
Pb2 0.39950 0.41470 0.04010
Pb3 0.33870 0.88730 0.06980
Cu 0.25100 0.49200 0.30070
S1 0.33700 0.12360 0.55100
S2 0.50000 0.56000 0.54200
O1 0.16340 0.37020 0.33600
O2 0.33860 0.60650 0.26510
O3 0.27320 0.36180 0.04670
O4 0.44090 0.67960 0.53810
O5 0.50000 0.43500 0.72300
O6 0.50000 0.43200 0.35890
O7 0.28710 0.27320 0.56650
O8 0.30370 0.94750 0.50280
O9 0.37520 0.10930 0.73610
O10 0.38330 0.16910 0.37910
O11 0.44590 0.75550 0.05290
O12 0.50000 0.01300 0.14300
C 0.50000 0.84280 0.08150
H1 0.13650 0.341 0.22200
H2 0.36660 0.63000 0.38500
H3 0.25120 0.24500 0.03800
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-15T18:00:00+02:00
;
 Changed the y coordinate of atom site 'H1' from '341.00000' to '0.341' after
 consulting the original publication.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006294
