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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013792.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_9013792
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            'Cu H2 O6 Pb S'
_chemical_name_mineral           Linarite
_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                 102.66
_cell_angle_gamma                90
_cell_length_a                   9.682
_cell_length_b                   5.646
_cell_length_c                   4.683
_cell_formula_units_Z            2
_cell_volume                     249.770
_database_code_amcsd             0006293
_exptl_crystal_density_diffrn    5.330
_cod_original_formula_sum        'Pb Cu S O6 H2'
_cod_database_code               9013792
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
Pb 0.01400 0.02200 0.02100 0.00000 0.00700 0.00000
Cu 0.01400 0.00920 0.00900 0.00160 0.00400 -0.00050
S 0.00700 0.00800 0.01100 0.00000 0.00100 0.00000
O1 0.01200 0.02200 0.02400 0.00000 0.00600 0.00000
O2 0.02400 0.03800 0.01300 0.00000 0.00600 0.00000
O3 0.01500 0.01450 0.02300 -0.00040 0.00400 -0.00240
O4 0.01200 0.01070 0.00900 0.00000 0.00300 0.00000
O5 0.01000 0.01180 0.01000 0.00000 0.00300 0.00000
H5 0.02100 0.02400 0.01800 0.00000 0.00400 0.00000
H4 0.02100 0.02900 0.03600 0.00000 0.01400 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.34200 0.25000 0.01230
Cu 0.00000 0.00000 0.00000
S 0.66870 0.25000 0.55600
O1 0.52540 0.25000 0.59000
O2 0.66240 0.25000 0.23400
O3 0.25270 0.53720 0.31070
O4 0.96620 0.25000 0.25260
O5 0.09590 0.25000 0.82650
H5 0.05550 0.25000 0.60500
H4 0.86820 0.25000 0.25600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006293
