data_global _chemical_name_mineral 'Langbanite' loop_ _publ_author_name 'Moore P B' 'Sen Gupta P K' 'Le Page Y' _journal_name_full 'American Mineralogist' _journal_volume 76 _journal_year 1991 _journal_page_first 1408 _journal_page_last 1425 _publ_section_title ; The remarkable langbanite structure type: Crystal structure, chemical crystallography and relation to some other cation close-packed structures ; _database_code_amcsd 0001397 _chemical_formula_sum 'Mn13 Sb O24 Si2' _cell_length_a 11.563 _cell_length_b 11.563 _cell_length_c 11.100 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1285.271 _exptl_crystal_density_diffrn 4.946 _symmetry_space_group_name_H-M 'P 3 1 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,z' '-y,x-y,z' 'y,x,z' '-x+y,-x,z' '-x,-x+y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mn1 0.83120 0.00000 0.99500 Mn2 0.50020 0.32840 0.98780 Sb 0.34355 0.00000 0.99100 O1 0.00000 0.00000 0.07760 O2 0.66667 0.33333 0.08120 O3 0.49470 0.00000 0.08210 O4 0.34580 0.14490 0.08500 O5 0.19230 0.00000 0.90150 O6 0.66960 0.00000 0.89750 O7 0.48790 0.14890 0.89600 Mn3 0.52720 0.00000 0.25610 Mn4 0.32970 0.15500 0.25930 Si1 0.00000 0.00000 0.22860 Si2 0.66667 0.33333 0.23190 O8 0.13170 0.00000 0.27920 O9 0.35870 0.00000 0.28870 O10 0.69960 0.00000 0.22590 O11 0.54410 0.00000 0.43480 O12 0.53420 0.32910 0.28210 O13 0.32520 0.18410 0.43550 Mn5 0.33960 0.00000 0.49220 Mn6 0.83630 0.00000 0.49950 Mn7 0.49480 0.32520 0.48620 O14 0.13880 0.00000 0.56050 O15 0.33080 0.00000 0.69210 O16 0.79460 0.00000 0.70310 O17 0.52930 0.19290 0.54240 O18 0.44190 0.31270 0.69400 Mn8 0.16700 0.00000 0.73240 Mn9 0.50410 0.16740 0.72120 Si3 0.66800 0.00000 0.75290 O19 0.66667 0.33333 0.75510 O20 0.00000 0.00000 0.77490 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 Mn1 0.01670 0.01670 0.04310 0.01170 0.01290 0.01290 Mn2 0.00880 0.00660 0.01300 0.00390 -0.00160 -0.00020 Sb 0.00720 0.00720 0.00600 0.00280 -0.00090 -0.00090 O1 0.01500 0.01500 0.00800 0.00750 0.00000 0.00000 O2 0.00600 0.00600 0.00300 0.00300 0.00000 0.00000 O3 0.00600 0.00600 0.01000 -0.00300 0.00000 0.00000 O4 0.00900 0.01100 0.01300 0.00700 0.00100 -0.00100 O5 0.01800 0.01800 0.01200 0.00700 0.00000 0.00000 O6 0.01500 0.01500 0.01400 0.00800 -0.00100 -0.00100 O7 0.01200 0.01500 0.00600 0.00700 0.00200 -0.00100 Mn3 -0.00020 -0.00020 0.00620 -0.00230 -0.00050 -0.00050 Mn4 0.00620 0.00090 0.00550 0.00300 0.00040 0.00090 Si1 0.00800 0.00800 0.00400 0.00400 0.00000 0.00000 Si2 0.00400 0.00400 0.01800 0.00200 0.00000 0.00000 O8 0.00700 0.00700 0.01200 0.00200 0.00400 0.00400 O10 0.00400 0.00400 0.01600 0.00500 0.00500 0.00500 O11 0.00300 0.00300 0.01600 0.00100 -0.00100 -0.00100 O12 0.00500 0.01000 0.00300 0.00500 0.00300 -0.00100 O13 0.00600 0.00700 0.01100 0.00200 -0.00100 0.00000 Mn5 0.01140 0.01140 0.00860 0.00700 0.00000 0.00000 Mn6 0.00730 0.00730 0.01450 0.00400 0.00200 0.00200 Mn7 0.00660 0.00590 0.00970 0.00290 -0.00150 -0.00070 O14 0.02100 0.02100 0.00600 0.01100 0.00100 0.00100 O15 0.05200 0.05200 0.01500 0.02700 -0.00800 -0.00800 O16 0.08700 0.08700 0.04900 0.07200 0.00000 0.00000 O17 0.01400 0.01000 0.00800 0.00800 0.00300 0.00000 O18 0.14800 0.21600 0.04200 0.15200 0.01900 0.02400 Mn8 0.03430 0.03430 0.00500 0.02820 0.00050 0.00050 Mn9 0.02410 0.02630 0.00810 0.01910 0.00170 0.00190 Si3 0.00900 0.00900 0.00600 0.00400 -0.00100 -0.00100 O19 0.06000 0.06000 0.00300 0.03000 0.00000 0.00000 O20 0.24200 0.24200 -0.01000 0.12100 0.00000 0.00000