#------------------------------------------------------------------------------ #$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $ #$Revision: 292100 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017888.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_9017888 loop_ _publ_author_name 'Makovicky, E.' 'Topa, D.' _publ_section_title ; Twinnite, Pb0.8Tl0.1Sb1.3As0.8S4, the OD character and the question of its polytypism ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 468 _journal_page_last 475 _journal_volume 227 _journal_year 2012 _chemical_compound_source 'Jas Roux, France' _chemical_formula_sum 'As0.745 Pb0.98 S4 Sb1.275' _chemical_name_mineral Twinnite _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 91.061 _cell_angle_gamma 90 _cell_length_a 7.997 _cell_length_b 19.517 _cell_length_c 8.634 _cell_formula_units_Z 8 _cell_volume 1347.342 _database_code_amcsd 0019818 _exptl_crystal_density_diffrn 5.348 _cod_data_source_file inputs/fixed/split/13312.cif _cod_data_source_block 13312 _cod_original_formula_sum 'Pb.98 Sb1.275 As.745 S4' _cod_database_code 9017888 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2-y,1/2+z 1/2-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 PbMe1 0.05490 0.03720 0.04770 0.00310 0.01420 0.00490 SbMe1 0.05490 0.03720 0.04770 0.00310 0.01420 0.00490 PbMe2 0.07740 0.03920 0.04870 -0.02140 -0.03320 0.01530 SbMe2 0.07740 0.03920 0.04870 -0.02140 -0.03320 0.01530 SbMe3 0.02120 0.02650 0.02490 0.00170 -0.00470 -0.00020 SbMe4 0.02180 0.02010 0.03250 -0.00100 -0.00520 0.00090 AsMe5 0.02410 0.03620 0.01900 0.00130 -0.00010 0.00720 SbMe5 0.02410 0.03620 0.01900 0.00130 -0.00010 0.00720 AsMe6 0.02720 0.02590 0.02500 0.00080 -0.00400 -0.00240 SbMe6 0.02720 0.02590 0.02500 0.00080 -0.00400 -0.00240 S1 0.01400 0.02700 0.02000 0.00200 -0.00600 0.00200 S2 0.02000 0.02500 0.01700 -0.00100 -0.00100 0.00100 S3 0.02600 0.05600 0.02300 0.01000 0.00000 0.00300 S4 0.02200 0.02800 0.01500 -0.00100 0.00200 -0.00100 S5 0.01700 0.03400 0.02000 0.00500 -0.00100 -0.00100 S6 0.02900 0.01200 0.04100 -0.00400 -0.00700 0.00000 S7 0.03900 0.02200 0.02900 -0.00300 -0.01200 -0.00300 S8 0.02400 0.02800 0.03300 -0.00300 -0.00700 0.00400 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 PbMe1 0.08755 0.80109 0.89603 0.98000 0.04640 SbMe1 0.08755 0.80109 0.89603 0.02000 0.04640 PbMe2 0.57952 0.70454 0.88681 0.98000 0.05550 SbMe2 0.57952 0.70454 0.88681 0.02000 0.05550 SbMe3 0.80549 0.97285 0.40298 1.00000 0.02430 SbMe4 0.51555 0.88957 0.11032 1.00000 0.02490 AsMe5 0.15780 0.99710 0.14200 0.87000 0.02640 SbMe5 0.15780 0.99710 0.14200 0.13000 0.02640 AsMe6 0.47930 0.87182 0.64280 0.62000 0.02610 SbMe6 0.47930 0.87182 0.64280 0.38000 0.02610 S1 0.49880 0.57730 0.10000 1.00000 0.02070 S2 0.66750 0.84940 0.84830 1.00000 0.02090 S3 0.65610 1.03680 0.67280 1.00000 0.03500 S4 0.45840 0.58950 0.67610 1.00000 0.02170 S5 0.29880 0.94390 0.93630 1.00000 0.02340 S6 0.35580 0.78320 0.13390 1.00000 0.02740 S7 0.14970 0.65970 0.93580 1.00000 0.03010 S8 0.33240 0.76650 0.65310 1.00000 0.02830 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0019818