#------------------------------------------------------------------------------ #$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $ #$Revision: 201816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015485.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_9015485 loop_ _publ_author_name 'Topa, D.' 'Makovicky, E.' _publ_section_title ; Eclarite: New data and interpretations ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 371 _journal_page_last 386 _journal_paper_doi 10.3749/canmin.50.2.371 _journal_volume 50 _journal_year 2012 _chemical_compound_source 'Felbertal, Salzburg Province, Austria' _chemical_formula_sum 'Bi13.604 Cu0.842 Fe0.45 Pb7.25 S28' _chemical_name_mineral Eclarite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2n 2a' _symmetry_space_group_name_H-M 'P m c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.0307 _cell_length_b 22.7011 _cell_length_c 54.6145 _cell_volume 4997.299 _database_code_amcsd 0019708 _exptl_crystal_density_diffrn 7.073 _cod_original_formula_sum 'Bi13.604 Pb7.25 Cu.842 Fe.45 S28' _cod_database_code 9015485 loop_ _space_group_symop_operation_xyz x,y,z 1/2-x,y,z 1/2+x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z x,1/2-y,1/2+z -x,1/2+y,1/2-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 Bi1 0.02560 0.02550 0.02190 0.00000 0.00000 -0.00080 Bi2 0.02580 0.02590 0.02180 0.00000 0.00000 0.00060 Bi3 0.02480 0.02850 0.02090 0.00000 0.00000 -0.00110 Bi4 0.02410 0.02900 0.02210 0.00000 0.00000 -0.00100 Bi5 0.02410 0.02400 0.02320 0.00000 0.00000 -0.00040 Bi6 0.02600 0.02450 0.02510 0.00000 0.00000 -0.00150 Bi7 0.02430 0.02500 0.02530 0.00000 0.00000 -0.00250 Bi8 0.02380 0.02410 0.02260 0.00000 0.00000 0.00060 BiME2 0.02280 0.03440 0.03440 0.00000 0.00000 0.00010 BiME3 0.03010 0.03510 0.02630 0.00000 0.00000 0.00010 BiME4 0.02390 0.02690 0.02330 0.00000 0.00000 0.00260 BiME5 0.02610 0.02840 0.02900 0.00000 0.00000 0.00120 Pb1 0.02840 0.03680 0.03920 0.00000 0.00000 -0.00460 Pb2 0.02920 0.04910 0.03250 0.00000 0.00000 0.00400 Pb3 0.03120 0.03730 0.03780 0.00000 0.00000 -0.00430 Pb4 0.02960 0.03290 0.04400 0.00000 0.00000 0.00450 Pb5 0.03340 0.04350 0.02960 0.00000 0.00000 0.00380 Pb6A 0.03240 0.02930 0.04200 0.00000 0.00000 -0.00400 Bi6B 0.03240 0.02930 0.04200 0.00000 0.00000 -0.00400 Pb7A 0.04670 0.04900 0.02850 0.00000 0.00000 0.00080 Bi7B 0.04670 0.04900 0.02850 0.00000 0.00000 0.00080 Pb8A 0.03240 0.03900 0.04020 0.00000 0.00000 0.00550 Bi8B 0.03240 0.03900 0.04020 0.00000 0.00000 0.00550 Cu 0.03000 0.03000 0.03800 0.00000 0.00000 0.00700 Fe 0.03000 0.03000 0.03800 0.00000 0.00000 0.00700 Bi9 0.03390 0.03220 0.03150 0.00000 0.00000 -0.00410 S1 0.02900 0.03100 0.01600 0.00000 0.00000 0.00300 S2 0.02500 0.02400 0.02200 0.00000 0.00000 0.00900 S3 0.02600 0.02500 0.02100 0.00000 0.00000 0.00100 S4 0.02300 0.02200 0.03200 0.00000 0.00000 0.00200 S5 0.03100 0.02900 0.02900 0.00000 0.00000 0.00300 S6 0.02300 0.02600 0.01800 0.00000 0.00000 0.00000 S7 0.02900 0.02400 0.03200 0.00000 0.00000 0.00000 S8 0.02500 0.02700 0.02900 0.00000 0.00000 0.00500 S9 0.02300 0.02100 0.02400 0.00000 0.00000 0.00200 S10 0.02700 0.02600 0.02000 0.00000 0.00000 -0.00200 S11 0.02400 0.02100 0.01900 0.00000 0.00000 0.00000 S12 0.02000 0.02700 0.01400 0.00000 0.00000 0.00100 S13 0.02600 0.02500 0.02400 0.00000 0.00000 0.00200 S14 0.02300 0.02100 0.02000 0.00000 0.00000 0.00500 S15 0.02400 0.03900 0.02900 0.00000 0.00000 -0.00100 S16 0.02400 0.02000 0.02700 0.00000 0.00000 -0.00300 S17 0.02500 0.03400 0.02200 0.00000 0.00000 0.00300 S18 0.02000 0.03300 0.02300 0.00000 0.00000 0.00400 S19 0.02800 0.03000 0.02100 0.00000 0.00000 -0.00500 S20 0.02600 0.03100 0.03500 0.00000 0.00000 0.00900 S21 0.02700 0.02400 0.01700 0.00000 0.00000 0.00000 S22 0.02300 0.02900 0.02200 0.00000 0.00000 0.00100 S23 0.02100 0.03000 0.02300 0.00000 0.00000 0.00300 S24 0.02800 0.02600 0.03700 0.00000 0.00000 0.00700 S25 0.03200 0.02700 0.02400 0.00000 0.00000 0.00200 S26 0.02200 0.03600 0.03100 0.00000 0.00000 0.01300 S27 0.02900 0.02300 0.02000 0.00000 0.00000 0.00000 S28 0.03700 0.03000 0.02500 0.00000 0.00000 -0.00300 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 0.75000 0.14778 0.07009 1.00000 0.02440 Bi2 0.75000 0.33131 0.06587 1.00000 0.02450 Bi3 0.25000 0.22287 0.12551 1.00000 0.02470 Bi4 0.25000 0.40900 0.12321 1.00000 0.02510 Bi5 0.25000 0.03474 0.24492 1.00000 0.02380 Bi6 0.25000 0.37471 0.25152 1.00000 0.02520 Bi7 0.25000 0.27823 0.31681 1.00000 0.02490 Bi8 0.75000 0.44231 0.32009 1.00000 0.02350 BiME2 0.25000 0.42113 0.00591 1.00000 0.03050 BiME3 0.75000 0.32724 0.37971 1.00000 0.03050 BiME4 0.75000 0.20482 0.43785 1.00000 0.02470 BiME5 0.25000 0.36761 0.44134 1.00000 0.02780 Pb1 0.25000 0.23449 0.00804 1.00000 0.03480 Pb2 0.75000 0.00411 0.11604 1.00000 0.03690 Pb3 0.75000 0.11799 0.17909 1.00000 0.03540 Pb4 0.75000 0.31548 0.18457 1.00000 0.03550 Pb5 0.75000 0.20538 0.24985 1.00000 0.03550 Pb6A 0.25000 -0.00230 0.31910 0.66000 0.03470 Bi6B 0.25000 0.00290 0.32580 0.34000 0.03470 Pb7A 0.25000 0.13850 0.36909 0.83000 0.04130 Bi7B 0.25000 0.11870 0.36910 0.17000 0.04130 Pb8A 0.25000 0.02970 0.42879 0.76000 0.03710 Bi8B 0.25000 0.04530 0.43320 0.24000 0.03710 Cu 0.75000 0.13400 0.30390 0.55000 0.03200 Fe 0.75000 0.14400 0.30700 0.45000 0.03200 Bi9 0.25000 0.04446 0.02586 0.85400 0.03250 Cu1 0.25000 0.08280 0.01120 0.17900 0.03600 Cu2 0.25000 -0.00220 0.04570 0.11300 0.03000 S1 0.75000 0.13450 0.02197 1.00000 0.02540 S2 0.75000 0.32420 0.01839 1.00000 0.02380 S3 0.25000 0.06540 0.07563 1.00000 0.02410 S4 0.25000 0.23930 0.06419 1.00000 0.02560 S5 0.25000 0.41600 0.06584 1.00000 0.02970 S6 0.75000 0.14120 0.12451 1.00000 0.02220 S7 0.75000 0.31570 0.12540 1.00000 0.02840 S8 0.75000 0.49080 0.12326 1.00000 0.02710 S9 0.25000 0.03480 0.15253 1.00000 0.02270 S10 0.25000 0.21800 0.17193 1.00000 0.02440 S11 0.25000 0.40810 0.17113 1.00000 0.02130 S12 0.25000 0.13300 0.22145 1.00000 0.02050 S13 0.25000 0.28050 0.22606 1.00000 0.02500 S14 0.75000 0.41700 0.22461 1.00000 0.02140 S15 0.75000 0.06070 0.27513 1.00000 0.03080 S16 0.25000 0.18190 0.29259 1.00000 0.02350 S17 0.75000 0.32270 0.28608 1.00000 0.02670 S18 0.25000 0.48820 0.29170 1.00000 0.02520 S19 0.75000 0.08000 0.33918 1.00000 0.02620 S20 0.75000 0.23030 0.34716 1.00000 0.03070 S21 0.25000 0.39200 0.35300 1.00000 0.02280 S22 0.75000 0.10330 0.40848 1.00000 0.02470 S23 0.25000 0.26930 0.40563 1.00000 0.02460 S24 0.75000 0.41900 0.41180 1.00000 0.03030 S25 0.75000 0.03640 0.47613 1.00000 0.02770 S26 0.25000 0.16360 0.46463 1.00000 0.02950 S27 0.75000 0.30680 0.46660 1.00000 0.02420 S28 0.25000 0.46290 0.47310 1.00000 0.03080 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0019708