#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008167.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_9008167
loop_
_publ_author_name
'Engel, P.'
'Nowacki, W.'
_publ_section_title
;
 Die kristallstruktur von baumhauerit
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              178
_journal_page_last               202
_journal_volume                  129
_journal_year                    1969
_chemical_compound_source
'Lengenbach quarry, Binnatal, Canton Wallis, Switzerland'
_chemical_formula_sum            'As16.6 Pb11.62 S36'
_chemical_name_mineral           Baumhauerite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.05
_cell_angle_beta                 97.27
_cell_angle_gamma                89.92
_cell_formula_units_Z            1
_cell_length_a                   22.800
_cell_length_b                   8.357
_cell_length_c                   7.894
_cell_volume                     1492.026
_database_code_amcsd             0010683
_exptl_crystal_density_diffrn    5.349
_cod_original_formula_sum        'Pb11.62 As16.6 S36'
_cod_database_code               9008167
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 0.99722 0.01234 0.00207 1.00000
Pb2 0.98837 0.51371 0.99218 1.00000
Pb3 0.14993 0.49630 0.70959 1.00000
Pb4 0.19567 0.72499 0.21280 0.62000
Pb5 0.31987 0.24012 0.91001 1.00000
Pb6 0.46758 0.26389 0.63551 1.00000
Pb7 0.46689 0.75931 0.61771 1.00000
Pb8 0.57264 0.25874 0.16392 1.00000
Pb9 0.57147 0.76397 0.16169 1.00000
Pb10 0.71343 0.28134 0.55976 1.00000
Pb11 0.89142 0.01788 0.44725 1.00000
Pb12 0.89673 0.52598 0.47379 1.00000
As1 0.06130 0.20034 0.45754 1.00000
As2 0.04867 0.75394 0.42989 1.00000
As3 0.16496 0.25819 0.16911 1.00000
As3* 0.17436 0.69306 0.16244 0.40000
As4a 0.15871 0.96457 0.82314 0.40000
As4b 0.15613 0.98658 0.76606 0.90000
As5a 0.28989 0.75031 0.88082 0.50000
As5b 0.29995 0.71492 0.84185 0.40000
As6 0.30542 0.01312 0.47445 1.00000
As7 0.29058 0.43084 0.46697 1.00000
As8 0.40611 0.94175 0.16754 1.00000
As9 0.41722 0.50234 0.19231 1.00000
As10 0.61603 0.01319 0.75859 1.00000
As11 0.62678 0.56462 0.75108 1.00000
As12 0.74321 0.76258 0.50637 1.00000
As13 0.74033 0.06375 0.14174 1.00000
As14 0.72534 0.49807 0.12387 1.00000
As15 0.84991 0.27018 0.87513 1.00000
As16 0.83885 0.79852 0.87979 1.00000
S1 0.02865 0.97509 0.59175 1.00000
S2 0.02245 0.56137 0.59133 1.00000
S3 0.11987 0.05341 0.30102 1.00000
S4 0.12148 0.47452 0.27470 1.00000
S5 0.10880 0.23524 0.91820 1.00000
S6 0.10840 0.76606 0.94260 1.00000
S7 0.23442 0.26714 0.60294 1.00000
S8 0.22878 0.75214 0.62364 1.00000
S9 0.24210 0.97248 0.00874 1.00000
S10 0.24525 0.53125 0.00604 1.00000
S11 0.34561 0.23122 0.34599 1.00000
S12 0.35025 0.80361 0.33524 1.00000
S13 0.37067 0.00586 0.71405 1.00000
S14 0.36052 0.49747 0.68640 1.00000
S15 0.44361 0.30565 0.02747 1.00000
S16 0.43934 0.72109 0.02981 1.00000
S17 0.48623 0.99017 0.35120 1.00000
S18 0.49779 0.50618 0.38695 1.00000
S19 0.53521 0.00532 0.89730 1.00000
S20 0.54584 0.52126 0.87405 1.00000
S21 0.58648 0.20691 0.57477 1.00000
S22 0.59387 0.78990 0.58332 1.00000
S23 0.66578 0.02063 0.29441 1.00000
S24 0.65989 0.50208 0.31701 1.00000
S25 0.68549 0.28847 0.96032 1.00000
S26 0.68119 0.71020 0.95805 1.00000
S27 0.78756 0.96410 0.68141 1.00000
S28 0.79002 0.55828 0.65943 1.00000
S29 0.79464 0.23463 0.32297 1.00000
S30 0.80247 0.78171 0.29720 1.00000
S31 0.87489 0.04028 0.03876 1.00000
S32 0.87454 0.46814 0.05413 1.00000
S33 0.92923 0.26595 0.72923 1.00000
S34 0.92304 0.76875 0.75643 1.00000
S35 0.98090 0.24390 0.27336 1.00000
S36 0.96679 0.76363 0.23661 1.00000
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
;
2024-08-02T12:21:09+03:00
;Changed the following '_atom_site_aniso_label' values:
'As3'' -> 'As3*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010683
