#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014250.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_9014250
loop_
_publ_author_name
'Kaden, R.'
'Wagner, G.'
'Bente, K.'
_publ_section_title
;
 Crystal chemistry and electrical conductivity of boulangerite, dadsonite and
 iodine-substituted pillaite grown by chemical vapor transport
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              219
_journal_page_last               233
_journal_paper_doi               10.3749/canmin.50.2.219
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb10.159 S22 Sb7.841'
_chemical_name_mineral           Boulangerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.76
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.554
_cell_length_b                   23.454
_cell_length_c                   8.079
_cell_volume                     4012.348
_database_code_amcsd             0019740
_exptl_crystal_density_diffrn    6.233
_cod_original_cell_volume        4012.349
_cod_original_formula_sum        'Pb10.159 Sb7.841 S22'
_cod_database_code               9014250
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
PbA1 0.12228 0.49872 0.94540 1.00000 0.02280
PbA2 0.30804 0.15950 0.02589 1.00000 0.01893
PbA3 0.20558 0.32436 0.97843 1.00000 0.02050
SbA4 0.46610 0.43755 0.33380 1.00000 0.02150
PbA5A 0.13286 0.09657 0.20350 0.69500 0.02250
SbA5B 0.12850 0.10300 0.20000 0.30500 0.02250
SbA6 0.37145 0.30864 0.30900 1.00000 0.01640
SbA7 0.05948 0.23021 0.89960 1.00000 0.02630
SbA8 0.48592 0.12122 0.36150 1.00000 0.01480
SbA9 0.29219 0.45695 0.27890 1.00000 0.02200
PbA1* 0.11178 0.49911 0.42704 1.00000 0.02450
PbA2* 0.30543 0.15990 0.52952 1.00000 0.01987
PbA3* 0.20703 0.32108 0.47820 1.00000 0.02390
PbA4* 0.45191 0.42983 0.84862 1.00000 0.02480
PbA5A* 0.13455 0.09449 0.69190 0.46400 0.02390
SbA5B* 0.12620 0.10490 0.67790 0.53600 0.02390
SbA6* 0.38703 0.28390 0.81810 1.00000 0.01580
PbA7* 0.03872 0.23296 0.39780 1.00000 0.02680
PbA8* 0.48697 0.13465 0.86647 1.00000 0.01921
SbA9* 0.28390 0.46674 0.76920 1.00000 0.01740
S1 0.06560 0.01420 0.89860 1.00000 0.01890
S2 0.18660 0.41650 0.21980 1.00000 0.01590
S3 0.24810 0.02870 0.01430 1.00000 0.01930
S4 0.09680 0.29400 0.15480 1.00000 0.02410
S5 0.15690 0.17290 0.95120 1.00000 0.02530
S6 0.33380 0.37470 0.06490 1.00000 0.01950
S7 0.41800 0.22180 0.06900 1.00000 0.01550
S8 0.01490 0.44500 0.15330 1.00000 0.01920
S9 0.37440 0.09230 0.30990 1.00000 0.01530
S10 0.27660 0.24940 0.26660 1.00000 0.01440
S11 0.01180 0.13480 0.14110 1.00000 0.01660
S1* 0.07120 0.01820 0.41720 1.00000 0.01630
S2* 0.18660 0.41200 0.71640 1.00000 0.01660
S3* 0.24480 0.02850 0.47930 1.00000 0.01840
S4* 0.09510 0.29380 0.69600 1.00000 0.02150
S5* 0.15490 0.17590 0.45480 1.00000 0.02350
S6* 0.32870 0.37400 0.51590 1.00000 0.01530
S7* 0.41980 0.21920 0.60470 1.00000 0.01720
S8* 0.01250 0.43850 0.60960 1.00000 0.01460
S9* 0.36760 0.08470 0.81220 1.00000 0.01610
S10* 0.27690 0.25100 0.76140 1.00000 0.01550
S11* 0.01720 0.13890 0.63060 1.00000 0.01970
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:55+03:00
;Changed the following '_atom_site_aniso_label' values:
'PbA1'' -> 'PbA1*'
'PbA2'' -> 'PbA2*'
'PbA3'' -> 'PbA3*'
'PbA4'' -> 'PbA4*'
'SbA6'' -> 'SbA6*'
'PbA7'' -> 'PbA7*'
'PbA8'' -> 'PbA8*'
'SbA9'' -> 'SbA9*'
'S1'' -> 'S1*'
'S2'' -> 'S2*'
'S3'' -> 'S3*'
'S4'' -> 'S4*'
'S5'' -> 'S5*'
'S6'' -> 'S6*'
'S7'' -> 'S7*'
'S8'' -> 'S8*'
'S9'' -> 'S9*'
'S10'' -> 'S10*'
'S11'' -> 'S11*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019740
