#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017230.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_9017230
loop_
_publ_author_name
'Orlandi, P.'
'Biagioni, C.'
'Moelo, Y.'
'Bonaccorsi, E.'
_publ_section_title
;
 Lead-antimony sulfosalts from Tuscany (Italy). XIV. Disulfodadsonite,
 Pb11Sb13S30(S2)0.5, a new mineral from the Ceragiola marble quarry,
 Apuan Alps: occurrence and crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1005
_journal_page_last               1016
_journal_volume                  25
_journal_year                    2013
_chemical_compound_source
'Ceragiola marble quarry, Apuan Alps, Tuscany, Italy'
_chemical_formula_sum            'Pb5.38 S15.5 Sb6.62'
_chemical_name_mineral           Disulfodadsonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.127
_cell_angle_beta                 90.015
_cell_angle_gamma                91.229
_cell_formula_units_Z            2
_cell_length_a                   4.1192
_cell_length_b                   17.4167
_cell_length_c                   19.1664
_cell_volume                     1366.879
_database_code_amcsd             0020026
_exptl_crystal_density_diffrn    5.874
_cod_data_source_file            inputs/fixed/downloads/08/08599.cif
_cod_data_source_block           08599
_cod_original_formula_sum        'Pb5.38 Sb6.62 S15.5'
_cod_database_code               9017230
loop_
_space_group_symop_operation_xyz
x,y,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
Pb1_1 0.46940 0.17450 0.28460 1.00000 0.01990
Pb2 0.46780 0.75630 0.10340 1.00000 0.01880
Pb3 0.45530 0.26870 0.49620 1.00000 0.01860
Pb4_1 0.50010 0.11170 0.06820 1.00000 0.02610
Pb5 0.46450 0.65170 0.27940 1.00000 0.02190
Sb1 0.88980 0.54010 0.09210 0.71000 0.02400
Pb1_2 0.88980 0.54010 0.09210 0.29000 0.02400
Sb2a 0.95300 0.97300 0.21010 0.72000 0.03600
Sb2b 0.97700 0.95500 0.13520 0.28000 0.03600
Sb3 0.31730 0.47960 0.42080 1.00000 0.02000
Sb4 0.83950 0.40770 0.25050 0.91000 0.02600
Pb4_2 0.83950 0.40770 0.25050 0.09000 0.02600
Sb5 0.06520 0.85480 0.35580 1.00000 0.03700
Sb6 0.90350 0.67190 0.92110 1.00000 0.02700
Sb7 0.05300 0.05800 0.41800 0.10000 0.02700
Sb8 0.90500 0.06100 0.42900 0.90000 0.02700
S -0.00400 -0.01000 0.01910 0.50000 0.02700
S1 0.96500 0.39840 0.48420 1.00000 0.01900
S2 0.00800 0.72490 0.38890 1.00000 0.01600
S3 0.97900 0.78980 0.00240 1.00000 0.01300
S4 0.97200 0.19320 0.39660 1.00000 0.01600
S5 0.96900 0.66650 0.17370 1.00000 0.01300
S6 0.48300 0.61240 0.01600 1.00000 0.02200
S7 0.50400 0.81690 0.26790 1.00000 0.02500
S8 0.98400 0.10430 0.18490 1.00000 0.02000
S9a 0.50000 0.94330 0.12120 0.67000 0.06100
S9b 0.29000 0.93100 0.10100 0.33000 0.06100
S10 0.46100 0.49190 0.17890 1.00000 0.02100
S11 0.51000 0.27040 0.14640 1.00000 0.02000
S12 0.51600 0.89070 0.47050 1.00000 0.02700
S13 0.47900 0.02780 0.32820 1.00000 0.01800
S14 0.93800 0.52780 0.33230 1.00000 0.01300
S15 0.41500 0.35810 0.33020 1.00000 0.01600
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:22+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Pb1'  converted to 'Pb1_1'
duplicated label 'Pb1' at index 6 converted to 'Pb1_2'
the first duplicated label 'Pb4'  converted to 'Pb4_1'
duplicated label 'Pb4' at index 11 converted to 'Pb4_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020026
