#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9008167.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9008167 _chemical_name 'Baumhauerite' loop_ _publ_author_name 'Engel P' 'Nowacki W' _journal_name_full "Zeitschrift fur Kristallographie" _journal_volume 129 _journal_year 1969 _journal_page_first 178 _journal_page_last 202 _publ_section_title ; Die kristallstruktur von baumhauerit Locality: Lengenbach quarry, Binnatal, Canton Wallis, Switzerland ; _chemical_formula_sum 'Pb11.62 As16.6 S36' _cell_length_a 22.800 _cell_length_b 8.357 _cell_length_c 7.894 _cell_angle_alpha 90.05 _cell_angle_beta 97.27 _cell_angle_gamma 89.92 _cell_volume 1492.026 _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_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