#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013949.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_9013949
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Moffatt, E.'
_publ_section_title
;Steverustite, Pb5(OH)5[Cu(SO3S)3](H2O)2, a new thiosulphate mineral from the
 Frongoch mine dump, Devils Bridge, Ceredigion, Wales: description and crystal
 structure Locality: Frongoch mine dump, Devils Bridge, Ceredigion, Wales
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              235
_journal_page_last               250
_journal_paper_doi               10.1180/minmag.2009.073.2.235
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source
'Frongoch mine dump, Devils Bridge, Ceredigion, Wales'
_chemical_formula_sum            'Cu H9 O15.67 Pb5 S6'
_chemical_name_mineral           Steverustite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.459
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5631
_cell_length_b                   8.8963
_cell_length_c                   18.0132
_cell_volume                     2000.468
_database_code_amcsd             0014592
_exptl_crystal_density_diffrn    5.152
_cod_original_cell_volume        2000.469
_cod_original_formula_sum        'Pb5 Cu S6 O15.67 H9'
_cod_database_code               9013949
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.65998 0.09839 0.54396 1.00000 0.02733 Pb 0
Pb2 0.28510 0.09642 0.21832 1.00000 0.02820 Pb 0
Pb3 0.85984 0.37204 0.49493 1.00000 0.03122 Pb 0
Pb4 0.57981 0.36011 0.37496 1.00000 0.02494 Pb 0
Pb5 0.78717 0.06441 0.35321 1.00000 0.03227 Pb 0
Cu 0.30114 0.28737 0.58767 1.00000 0.02670 Cu 0
S6+1 0.29060 0.28290 0.40072 1.00000 0.02040 S 0
S6+2 0.53847 0.24570 0.69203 1.00000 0.02330 S 0
S6+3 0.08250 0.33950 0.68340 1.00000 0.02760 S 0
S2-4 0.40140 0.28700 0.49234 1.00000 0.02440 S 0
S2-5 0.38370 0.29720 0.70413 1.00000 0.02990 S 0
S2-6 0.12260 0.29130 0.57811 1.00000 0.03080 S 0
O1 0.35030 0.27310 0.33510 1.00000 0.03330 O 0
O2 0.22980 0.42380 0.39820 1.00000 0.02610 O 0
O3 0.22100 0.15250 0.40770 1.00000 0.03510 O 0
O4 0.57600 0.34410 0.63570 1.00000 0.04500 O 0
O5 0.54420 0.08740 0.66990 1.00000 0.04400 O 0
O6 0.60330 0.26770 0.76320 1.00000 0.05200 O 0
O7 -0.02410 0.40310 0.67140 1.00000 0.04600 O 0
O8 0.08410 0.19940 0.72500 1.00000 0.05700 O 0
O9 0.16020 0.44430 0.71980 1.00000 0.03710 O 0
O-h10 0.67270 0.34530 0.49680 1.00000 0.02220 O 0
O-h11 0.82430 0.11010 0.48600 1.00000 0.02820 O 0
O-h12 0.76830 0.32600 0.37020 1.00000 0.02380 O 0
O-h13 0.61980 0.10520 0.39200 1.00000 0.02710 O 0
O-h14 0.78390 0.21060 0.63920 1.00000 0.04700 O 0
Wat15 -0.00130 0.28950 0.39970 1.00000 0.07400 O 2
Wat16 0.45510 0.48400 0.14000 0.67000 0.07100 O 2
H1 0.66500 0.43500 0.52700 1.00000 0.03800 H 0
H2 0.88300 0.04000 0.50000 1.00000 0.03800 H 0
H3 0.80000 0.38300 0.33200 1.00000 0.03800 H 0
H4 0.57000 0.03400 0.36500 1.00000 0.03800 H 0
H5 0.84400 0.14800 0.66000 1.00000 0.03800 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:42:38+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh10' -> 'O-h10'
'Oh11' -> 'O-h11'
'Oh12' -> 'O-h12'
'Oh13' -> 'O-h13'
'Oh14' -> 'O-h14'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014592
