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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015601.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_9015601
loop_
_publ_author_name
'Siidra, O. I.'
'Krivovichev, S. V.'
'Turner, R. W.'
'Rumsey, M. S.'
_publ_section_title
;
 Chloroxiphite Pb3CuO2(OH)2Cl2: structure refinement and description in
 terms of oxocentred OPb4 tetrahedra
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              793
_journal_page_last               798
_journal_paper_doi               10.1180/minmag.2008.072.3.793
_journal_volume                  72
_journal_year                    2008
_chemical_compound_source        'Merehead Quarry, Somerset, England'
_chemical_formula_sum            'Cl2 Cu H2 O4 Pb3'
_chemical_name_mineral           Chloroxiphite
_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                 97.747
_cell_angle_gamma                90
_cell_length_a                   6.6972
_cell_length_b                   5.7538
_cell_length_c                   10.4686
_cell_volume                     399.719
_database_code_amcsd             0019224
_exptl_crystal_density_diffrn    6.830
_cod_original_formula_sum        'Pb3 Cu O4 Cl2 H2'
_cod_database_code               9015601
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
Pb1 0.00890 0.00970 0.01600 0.00000 0.00163 0.00000
Pb2 0.01020 0.01140 0.01380 0.00000 0.00052 0.00000
Pb3 0.01320 0.01200 0.01280 0.00000 0.00098 0.00000
Cu1 0.01850 0.01070 0.01410 0.00340 0.00510 0.00170
O1 0.01200 0.00700 0.01800 0.00100 0.00100 0.00200
O-H2 0.01200 0.01300 0.01400 0.00000 0.00100 0.00000
O-H3 0.01300 0.00400 0.01500 0.00000 0.00300 0.00000
Cl1 0.01560 0.01620 0.01800 0.00000 0.00170 0.00000
Cl2 0.01970 0.03800 0.02380 0.00000 0.00120 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.65691 0.25000 0.94966 0.01154
Pb2 0.13269 0.25000 0.82594 0.01198
Pb3 0.53955 0.25000 0.28320 0.01272
Cu1 0.00000 0.00000 0.50000 0.01510
O1 0.61250 0.00160 0.13110 0.01230
O-H2 0.92130 0.25000 0.37100 0.01340
O-H3 0.16800 0.25000 0.58970 0.01120
Cl1 0.13080 0.25000 0.12050 0.01700
Cl2 0.68340 0.25000 0.61470 0.02740