#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013780.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_9013780 loop_ _publ_author_name 'Mumme, W. G.' 'Topa, D.' 'Makovicky, E.' _publ_section_title ; Proudite: A redetermination of its crystal structure and the proudite-felbertalite homologous series Locality: Tennant Creek, Australia ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 25 _journal_page_last 38 _journal_paper_doi 10.3749/canmin.47.1.25 _journal_volume 47 _journal_year 2009 _chemical_formula_sum 'Bi20 Cu2 Pb16 S28.12 Se18.38' _chemical_name_mineral Proudite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 109.266 _cell_angle_gamma 90 _cell_length_a 31.8143 _cell_length_b 4.1002 _cell_length_c 36.560 _cell_volume 4501.986 _exptl_crystal_density_diffrn 7.358 _cod_original_cell_volume 4501.987 _cod_original_formula_sum 'Bi20 Pb16 Cu2 Se18.38 S28.12' _cod_database_code 9013780 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 0.03190 0.02050 0.01390 0.00000 0.00590 0.00000 Pb2 0.03810 0.02210 0.01710 0.00000 0.00750 0.00000 Pb3 0.03410 0.01850 0.01370 0.00000 0.00710 0.00000 Pb4 0.03620 0.02110 0.01660 0.00000 0.00680 0.00000 Bi5 0.04140 0.02230 0.01780 0.00000 0.00880 0.00000 Bi6 0.03650 0.02110 0.01490 0.00000 0.00540 0.00000 Pb7 0.03540 0.02130 0.01650 0.00000 0.00850 0.00000 Pb8 0.03940 0.02060 0.01680 0.00000 0.00880 0.00000 Bi9 0.03180 0.02050 0.01390 0.00000 0.00480 0.00000 Pb10 0.03730 0.01990 0.01640 0.00000 0.00630 0.00000 Bi11 0.03890 0.02690 0.02080 0.00000 0.00780 0.00000 Pb12 0.04420 0.02310 0.02070 0.00000 0.00800 0.00000 Bi13 0.06100 0.02160 0.01950 0.00000 0.01410 0.00000 Bi14 0.04000 0.02380 0.01690 0.00000 0.00620 0.00000 Bi15 0.04300 0.02540 0.02530 0.00000 0.01070 0.00000 Bi16 0.04400 0.02530 0.01940 0.00000 0.00970 0.00000 Bi17 0.05000 0.02370 0.01780 0.00000 0.00870 0.00000 Pb18 0.09100 0.03500 0.02210 0.00000 0.01290 0.00000 Cu1 0.05900 0.06500 0.03300 0.00000 0.01800 0.00000 Se1 0.03300 0.02100 0.02100 0.00000 0.01200 0.00000 S1 0.03300 0.02100 0.02100 0.00000 0.01200 0.00000 Se2 0.02400 0.01700 0.01100 0.00000 0.00500 0.00000 S2 0.02400 0.01700 0.01100 0.00000 0.00500 0.00000 Se 0.03100 0.02200 0.02300 0.00000 0.01100 0.00000 S3 0.03100 0.02200 0.02300 0.00000 0.01100 0.00000 Se4 0.03500 0.02100 0.02500 0.00000 0.01000 0.00000 S4 0.03500 0.02100 0.02500 0.00000 0.01000 0.00000 Se5 0.03100 0.02700 0.02600 0.00000 0.01100 0.00000 S5 0.03100 0.02700 0.02600 0.00000 0.01100 0.00000 Se6 0.03700 0.02600 0.02800 0.00000 0.01200 0.00000 S6 0.03700 0.02600 0.02800 0.00000 0.01200 0.00000 Se7 0.03500 0.02700 0.03200 0.00000 0.01400 0.00000 S7 0.03500 0.02700 0.03200 0.00000 0.01400 0.00000 Se8 0.03600 0.02400 0.01700 0.00000 0.00700 0.00000 S8 0.03600 0.02400 0.01700 0.00000 0.00700 0.00000 Se9 0.02100 0.02500 0.01400 0.00000 0.00200 0.00000 S9 0.02100 0.02500 0.01400 0.00000 0.00200 0.00000 Se10 0.01900 0.01400 0.01300 0.00000 0.00300 0.00000 S10 0.01900 0.01400 0.01300 0.00000 0.00300 0.00000 Se11 0.02200 0.01600 0.01300 0.00000 0.00800 0.00000 S11 0.02200 0.01600 0.01300 0.00000 0.00800 0.00000 Se12 0.01800 0.01700 0.01700 0.00000 0.00700 0.00000 Se13 0.03400 0.01200 0.01800 0.00000 0.01500 0.00000 S13 0.03400 0.01200 0.01800 0.00000 0.01500 0.00000 Se14 0.03100 0.01200 0.00700 0.00000 0.00400 0.00000 S14 0.03100 0.01200 0.00700 0.00000 0.00400 0.00000 Se15 0.04000 0.01200 0.01200 0.00000 0.01700 0.00000 S15 0.04000 0.01200 0.01200 0.00000 0.01700 0.00000 Se16 0.03700 0.02100 0.02400 0.00000 0.00300 0.00000 S16 0.03700 0.02100 0.02400 0.00000 0.00300 0.00000 Se17 0.03900 0.03300 0.01000 0.00000 0.00500 0.00000 S17 0.03900 0.03300 0.01000 0.00000 0.00500 0.00000 Se18 0.03000 0.02300 0.01700 0.00000 0.00300 0.00000 S18 0.03000 0.02300 0.01700 0.00000 0.00300 0.00000 Se19 0.04000 0.02100 0.01900 0.00000 0.00500 0.00000 S19 0.04000 0.02100 0.01900 0.00000 0.00500 0.00000 Se20 0.03300 0.02300 0.00900 0.00000 0.00300 0.00000 S20 0.03300 0.02300 0.00900 0.00000 0.00300 0.00000 S21 0.01900 0.01900 0.02200 0.00000 0.00500 0.00000 Se22 0.04000 0.03100 0.02000 0.00000 0.01000 0.00000 S22 0.04000 0.03100 0.02000 0.00000 0.01000 0.00000 Se23 0.02000 0.01600 0.00600 0.00000 -0.00100 0.00000 S23 0.02000 0.01600 0.00600 0.00000 -0.00100 0.00000 Se24 0.04300 0.02700 0.02300 0.00000 0.00900 0.00000 S24 0.04300 0.02700 0.02300 0.00000 0.00900 0.00000 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 Bi1 0.15135 0.50000 0.15886 1.00000 0.02250 Pb2 -0.14999 0.00000 -0.34867 1.00000 0.02620 Pb3 0.09015 0.00000 0.05781 1.00000 0.02230 Pb4 0.21068 0.00000 0.25878 1.00000 0.02510 Bi5 -0.08572 0.50000 -0.24695 1.00000 0.02740 Bi6 0.27379 0.50000 0.36010 1.00000 0.02490 Pb7 -0.02670 0.00000 -0.14503 1.00000 0.02440 Pb8 -0.21338 0.50000 -0.44900 1.00000 0.02570 Bi9 0.33998 0.00000 0.46164 1.00000 0.02280 Pb10 0.03458 0.50000 -0.04399 1.00000 0.02520 Bi11 0.21576 0.00000 0.03788 1.00000 0.02940 Pb12 0.28870 0.00000 0.16044 1.00000 0.02990 Bi13 0.06023 0.50000 -0.39925 1.00000 0.03390 Bi14 0.16338 0.00000 -0.08141 1.00000 0.02770 Bi15 0.07985 0.00000 -0.19458 1.00000 0.03140 Bi16 0.01710 0.00000 -0.31776 1.00000 0.02980 Bi17 0.36702 0.00000 0.27271 1.00000 0.03120 Pb18 0.41899 0.50000 0.56515 1.00000 0.05060 Cu1 0.04500 0.00000 0.50590 1.00000 0.05200 Se1 0.11970 0.50000 0.01750 0.85000 0.02400 S1 0.11970 0.50000 0.01750 0.15000 0.02400 Se2 0.17610 0.00000 0.11610 0.64000 0.01800 S2 0.17610 0.00000 0.11610 0.36000 0.01800 Se 0.23630 0.50000 0.21370 0.81000 0.02400 S3 0.23630 0.50000 0.21370 0.19000 0.02400 Se4 0.29690 0.00000 0.31700 0.61000 0.02700 S4 0.29690 0.00000 0.31700 0.39000 0.02700 Se5 0.06000 0.00000 -0.08660 0.78000 0.02800 S5 0.06000 0.00000 -0.08660 0.22000 0.02800 Se6 -0.00090 0.50000 -0.18740 0.72000 0.03000 S6 -0.00090 0.50000 -0.18740 0.28000 0.03000 Se7 -0.06290 0.00000 -0.28840 0.44000 0.03100 S7 -0.06290 0.00000 -0.28840 0.56000 0.03100 Se8 0.35910 0.50000 0.41410 0.75000 0.02600 S8 0.35910 0.50000 0.41410 0.25000 0.02600 Se9 0.17920 0.50000 0.30260 0.11000 0.02100 S9 0.17920 0.50000 0.30260 0.89000 0.02100 Se10 0.00000 0.00000 0.00000 0.04000 0.01600 S10 0.00000 0.00000 0.00000 0.46000 0.01600 Se11 0.11820 0.00000 0.20160 0.94000 0.01600 S11 0.11820 0.00000 0.20160 0.06000 0.01600 Se12 0.05690 0.50000 0.10030 1.00000 0.01700 Se13 -0.12720 0.50000 -0.39410 0.28000 0.02000 S13 -0.12720 0.50000 -0.39410 0.72000 0.02000 Se14 -0.24160 0.00000 -0.40420 0.01000 0.01700 S14 -0.24160 0.00000 -0.40420 0.99000 0.01700 Se15 0.31940 0.50000 0.50950 0.12000 0.01900 S15 0.31940 0.50000 0.50950 0.88000 0.01900 Se16 0.13260 0.50000 -0.13880 0.16000 0.02900 S16 0.13260 0.50000 -0.13880 0.84000 0.02900 Se17 0.05390 0.50000 -0.25870 0.14000 0.02800 S17 0.05390 0.50000 -0.25870 0.86000 0.02800 Se18 -0.01230 0.50000 -0.37450 0.24000 0.02400 S18 -0.01230 0.50000 -0.37450 0.76000 0.02400 Se19 0.09660 0.00000 -0.32980 0.20000 0.02800 S19 0.09660 0.00000 -0.32980 0.80000 0.02800 Se20 0.23930 0.00000 -0.09670 0.13000 0.02300 S20 0.23930 0.00000 -0.09670 0.87000 0.02300 S21 0.15740 0.00000 -0.21300 1.00000 0.02100 Se22 0.20270 0.50000 -0.02610 0.11000 0.03000 S22 0.20270 0.50000 -0.02610 0.89000 0.03000 Se23 0.42360 0.00000 0.50630 0.05000 0.01600 S23 0.42360 0.00000 0.50630 0.95000 0.01600 Se24 -0.01680 0.00000 0.44470 0.08000 0.03100 S24 -0.01680 0.00000 0.44470 0.92000 0.03100