data_global _chemical_name_mineral 'Getchellite' loop_ _publ_author_name 'Kyono A' 'Kimata M' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 696 _journal_page_last 700 _publ_section_title ; Structural reinvestigation of getchellite As0.98Sb1.02S3.00 ; _database_code_amcsd 0003539 _chemical_formula_sum '(As.975 Sb1.025) S3' _cell_length_a 11.949 _cell_length_b 9.028 _cell_length_c 10.130 _cell_angle_alpha 90 _cell_angle_beta 116.15 _cell_angle_gamma 90 _cell_volume 980.926 _exptl_crystal_density_diffrn 3.982 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' 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 AsM1 0.12300 0.35450 0.16920 0.31000 0.03306 SbM1 0.12300 0.35450 0.16920 0.69000 0.03306 AsM2 0.23330 0.72450 0.14240 0.94000 0.02913 SbM2 0.23330 0.72450 0.14240 0.06000 0.02913 AsM3 0.48540 0.44010 0.31820 0.48000 0.03040 SbM3 0.48540 0.44010 0.31820 0.52000 0.03040 AsM4 0.82570 0.52210 0.46100 0.22000 0.03356 SbM4 0.82570 0.52210 0.46100 0.78000 0.03356 S1 0.07390 0.61640 0.17800 1.00000 0.03394 S2 0.28420 0.34780 0.42350 1.00000 0.03787 S3 0.38770 0.75450 0.37510 1.00000 0.03787 S4 0.31710 0.51970 0.08990 1.00000 0.03230 S5 0.44860 0.18430 0.23690 1.00000 0.03673 S6 0.63920 0.49320 0.23210 1.00000 0.03192 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 AsM1 0.02500 0.02800 0.04400 -0.00500 0.01300 0.00400 SbM1 0.02500 0.02800 0.04400 -0.00500 0.01300 0.00400 AsM2 0.02600 0.02200 0.04100 -0.00100 0.01700 0.00000 SbM2 0.02600 0.02200 0.04100 -0.00100 0.01700 0.00000 AsM3 0.02600 0.02100 0.04800 0.00000 0.01900 -0.00200 SbM3 0.02600 0.02100 0.04800 0.00000 0.01900 -0.00200 AsM4 0.02900 0.02600 0.04800 -0.00200 0.01900 -0.00100 SbM4 0.02900 0.02600 0.04800 -0.00200 0.01900 -0.00100 S1 0.02200 0.01700 0.06400 -0.00500 0.02000 -0.00300 S2 0.03500 0.02800 0.05900 -0.00300 0.02800 -0.01400 S3 0.03900 0.03100 0.03200 0.00500 0.00500 -0.01700 S4 0.02600 0.03000 0.04100 0.00200 0.01400 -0.01100 S5 0.03900 0.02300 0.05500 -0.01200 0.02700 -0.00800 S6 0.03100 0.02500 0.03900 -0.00600 0.01500 -0.00300