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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004538.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_9004538
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The structure topology of sidpietersite, Pb4(SO3S)O2(OH)2,
 a novel thiosulfate structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1275
_journal_page_last               1282
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'H2 O7 Pb4 S2'
_chemical_name_mineral           Sidpietersite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.33
_cell_angle_beta                 89.65
_cell_angle_gamma                88.69
_cell_formula_units_Z            2
_cell_length_a                   7.455
_cell_length_b                   6.496
_cell_length_c                   11.207
_cell_volume                     494.327
_database_code_amcsd             0005630
_exptl_crystal_density_diffrn    6.765
_cod_depositor_comments
;

2017-09-06
Z value inserted to be consistent with given formula
                 miguel
;
_cod_original_formula_sum        'Pb4 S2 O7 H2'
_cod_database_code               9004538
loop_
_space_group_symop_operation_xyz
x,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 0.01590 0.01520 0.02550 0.00070 -0.00020 0.00790
Pb2 0.01680 0.03110 0.02190 0.00030 0.00220 0.01040
Pb3 0.01800 0.03090 0.02000 -0.00300 -0.00110 0.00940
Pb4 0.01460 0.01550 0.02390 -0.00030 0.00160 0.00770
S1 0.02360 0.01350 0.01810 -0.00190 -0.00260 0.00380
S2 0.02890 0.04220 0.03140 0.00330 0.00560 0.01300
O1 0.02620 0.05800 0.06070 0.00130 0.01420 0.02920
O2 0.05420 0.02590 0.04380 -0.00790 0.00550 0.01800
O3 0.03760 0.01030 0.02270 -0.00690 -0.00790 -0.00850
O4 0.02450 0.02230 0.00570 0.00860 0.00520 0.00150
O5 0.02500 0.01300 0.03260 0.00740 0.00310 0.00880
OH1 0.01980 0.03970 0.01320 0.00210 0.00410 0.01540
OH2 0.03400 0.03390 0.01080 -0.00950 -0.01040 0.01220
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.12210 0.74830 0.00630 0.01910
Pb2 0.61980 0.59320 0.31160 0.02350
Pb3 0.10300 0.62620 0.30480 0.02330
Pb4 0.62750 0.74870 0.02750 0.01820
S1 0.37040 0.12530 0.31600 0.01930
S2 0.15090 0.20400 0.42750 0.03500
O1 0.53000 0.18500 0.39000 0.04690
O2 0.35200 0.24600 0.22900 0.04000
O3 0.37200 -0.12700 0.23100 0.02850
O4 0.12800 0.47500 0.08500 0.01910
O5 0.61500 0.45000 0.08400 0.02380
O-H1 0.87400 0.35700 0.24500 0.02280
O-H2 0.84100 0.79600 0.25600 0.02510