#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002731.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_9002731 loop_ _publ_author_name 'Effenberger, H.' 'Paar, W. H.' 'Topa, D.' 'Criddle, A. J.' 'Fleck, M.' _publ_section_title ; The new mineral baumstarkite and a structural reinvestigation of aramayoite and miargyrite ; _journal_name_full 'American Mineralogist' _journal_page_first 753 _journal_page_last 764 _journal_volume 87 _journal_year 2002 _chemical_formula_sum 'Ag3 As0.04 Bi0.026 S6 Sb2.934' _chemical_name_mineral Baumstarkite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.62 _cell_angle_beta 104.03 _cell_angle_gamma 90.22 _cell_length_a 7.766 _cell_length_b 8.322 _cell_length_c 8.814 _cell_volume 542.474 _database_code_amcsd 0002820 _exptl_crystal_density_diffrn 5.398 _cod_original_formula_sum 'Ag3 Sb2.934 As.04 Bi.026 S6' _cod_database_code 9002731 loop_ _space_group_symop_operation_xyz x,y,z -x,-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 Ag1 0.05260 0.04380 0.06600 0.02280 0.01860 0.00890 Ag2 0.05180 0.04220 0.06430 -0.01260 0.02080 0.00950 Ag3 0.03570 0.04650 0.03110 0.00240 0.00680 0.00970 Sb1 0.02320 0.01830 0.02470 0.00270 0.00700 0.00460 As1 0.02320 0.01830 0.02470 0.00270 0.00700 0.00460 Sb2 0.02290 0.01770 0.02410 0.00350 0.00530 0.00350 As2 0.02290 0.01770 0.02410 0.00350 0.00530 0.00350 Sb3 0.02480 0.01930 0.02720 0.00200 0.00730 0.00180 Bi3 0.02480 0.01930 0.02720 0.00200 0.00730 0.00180 S1 0.02420 0.02000 0.02870 0.00580 0.00750 0.00490 S2 0.02370 0.02410 0.02510 0.00020 0.00630 0.00570 S3 0.02390 0.01890 0.02480 0.00340 0.00430 0.00130 S4 0.02660 0.02230 0.03050 -0.00030 0.00870 0.00250 S5 0.02520 0.02190 0.02540 0.00640 0.00720 0.00510 S6 0.02550 0.01950 0.02530 0.00010 0.00880 0.00090 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag1 0.10810 0.42584 0.14892 1.00000 Ag2 0.29748 0.07224 0.84390 1.00000 Ag3 0.01456 0.74128 0.49807 1.00000 Sb1 0.63539 0.41859 0.16628 0.99400 As1 0.63539 0.41859 0.16628 0.00600 Sb2 0.17282 0.91999 0.17039 0.96600 As2 0.17282 0.91999 0.17039 0.03400 Sb3 0.48601 0.24662 0.49470 0.97400 Bi3 0.48601 0.24662 0.49470 0.02600 S1 0.85310 0.21030 0.20330 1.00000 S2 0.37510 0.25450 0.17310 1.00000 S3 0.72380 0.53060 0.46230 1.00000 S4 -0.02190 0.70310 0.19890 1.00000 S5 0.44300 0.76550 0.18690 1.00000 S6 0.24470 0.03240 0.46310 1.00000