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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002503.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_9002503
loop_
_publ_author_name
'Welch, M. D.'
'Cooper, M. A.'
'Hawthorne, F. C.'
'Criddle, A. J.'
_publ_section_title
;Symesite, Pb10(SO4)O7Cl4(H2O), a new PbO-related sheet mineral: Description
 and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1526
_journal_page_last               1533
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Cl4 O12 Pb10 S'
_chemical_name_mineral           Symesite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)'
_symmetry_space_group_name_H-M   'B -1'
_cell_angle_alpha                82.21
_cell_angle_beta                 78.08
_cell_angle_gamma                100.04
_cell_length_a                   19.727
_cell_length_b                   8.796
_cell_length_c                   13.631
_cell_formula_units_Z            4
_cell_volume                     2242.377
_database_code_amcsd             0002592
_exptl_crystal_density_diffrn    7.221
_cod_original_formula_sum        'S Pb10 Cl4 O12'
_cod_database_code               9002503
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
_atom_site_U_iso_or_equiv
S 0.00780 0.25440 0.18660 ?
Pb1 0.82782 0.01000 0.15160 ?
Pb2 0.20839 0.54890 0.14680 ?
Pb3 0.91743 0.65920 0.15890 ?
Pb4 0.74960 0.36100 0.15820 ?
Pb5 0.28295 0.18860 0.15910 ?
Pb6 0.66701 0.72220 0.12850 ?
Pb7 0.37766 0.84280 0.14430 ?
Pb8 0.11177 0.88640 0.15230 ?
Pb9 0.46460 0.44030 0.14490 ?
Pb10 0.56724 0.11620 0.14390 ?
Cl1 0.44860 0.19970 0.02520 ?
Cl2 0.81240 0.72750 0.02600 ?
Cl3 0.63220 0.42490 0.01210 ?
Cl4 0.27390 0.90800 0.01950 ?
O1 0.03210 0.10600 0.20460 0.10360
O2 0.01470 0.28920 0.07560 0.10360
O3 0.05980 0.37210 0.21500 0.10360
O4 -0.06910 0.23000 0.22960 0.10360
O5 0.68210 0.52290 0.23330 0.01640
O6 0.14130 0.68650 0.24500 0.01960
O7 0.50360 0.26100 0.23510 0.01730
O8 0.21570 0.34680 0.26400 0.01580
O9 0.77930 0.14820 0.27250 0.01490
O10 0.63740 0.17670 0.24980 0.01500
O11 0.32560 0.99300 0.24550 0.01450
O12 0.09470 0.63200 0.00980 0.06430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002592
