data_global _chemical_name_mineral 'Langbanite' loop_ _publ_author_name 'Giuseppetti G' 'Mazzi F' 'Tadini C' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1991 _journal_year 1991 _journal_page_first 193 _journal_page_last 211 _publ_section_title ; The crystal structure of monoclinic langbanite: (Mn,Ca,Fe,Mg)2+4(Mn,Fe)3+9Sb5+[O16(SiO4)2] ; _database_code_amcsd 0014850 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Sb3 Mn31.98 Ca.79 Mg.14 Fe6.09 Si6 O72' _cell_length_a 11.561 _cell_length_b 20.05 _cell_length_c 11.075 _cell_angle_alpha 90 _cell_angle_beta 90.03 _cell_angle_gamma 90 _cell_volume 2567.163 _exptl_crystal_density_diffrn 4.939 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Sba 0.00000 0.00000 0.00000 1.00000 0.00481 Sbb 0.00000 0.32540 0.00000 1.00000 0.00456 Mn1a 0.50000 0.00000 0.00000 0.57000 0.03078 Ca1a 0.50000 0.00000 0.00000 0.43000 0.03078 Mn1b 0.50000 0.33700 0.00000 0.96000 0.00811 Mg1b 0.50000 0.33700 0.00000 0.04000 0.00811 Mn1c 0.25000 0.25000 0.00000 0.97000 0.00798 Mg1c 0.25000 0.25000 0.00000 0.03000 0.00798 Mn1d 0.25090 0.08570 0.00530 0.91000 0.01178 Ca1d 0.25090 0.08570 0.00530 0.09000 0.01178 Mn2a 0.81030 0.00000 0.26050 0.77000 0.00633 Fe2a 0.81030 0.00000 0.26050 0.23000 0.00633 Mn2b 0.84040 0.33330 0.27000 0.82000 0.00570 Fe2b 0.84040 0.33330 0.27000 0.18000 0.00570 Mn2c 0.08310 0.07850 0.27020 0.61000 0.00608 Fe2c 0.08310 0.07850 0.27020 0.39000 0.00608 Mn2d 0.09380 0.23740 0.26750 0.72000 0.00621 Fe2d 0.09380 0.23740 0.26750 0.28000 0.00621 Mn2e 0.07580 0.41300 0.26260 0.60000 0.00570 Fe2e 0.07580 0.41300 0.26260 0.40000 0.00570 Mn3a 0.50000 0.00000 0.50000 0.91000 0.00836 Fe3a 0.50000 0.00000 0.50000 0.09000 0.00836 Mn3b 0.50000 0.33890 0.50000 0.87000 0.00608 Fe3b 0.50000 0.33890 0.50000 0.13000 0.00608 Mn3c 0.25000 0.25000 0.50000 0.99000 0.00583 Fe3c 0.25000 0.25000 0.50000 0.01000 0.00583 Mn3d 0.25640 0.08360 0.50930 0.99000 0.00595 Fe3d 0.25640 0.08360 0.50930 0.01000 0.00595 Mn4a 0.00000 0.00000 0.50000 0.94000 0.00899 Fe4a 0.00000 0.00000 0.50000 0.06000 0.00899 Mn4b 0.00000 0.32850 0.50000 0.92000 0.00849 Fe4b 0.00000 0.32850 0.50000 0.08000 0.00849 Sia 0.33230 0.00000 0.23830 1.00000 0.00722 Sib 0.33270 0.33420 0.23930 1.00000 0.00583 O1a 0.33300 0.00000 0.09040 1.00000 0.01216 O1b 0.33270 0.33410 0.09110 1.00000 0.00823 O2a 0.84530 0.00000 0.08940 1.00000 0.00912 O2b 0.85500 0.32610 0.09550 1.00000 0.00849 O2c 0.06900 0.07340 0.09480 1.00000 0.00887 O2d 0.07760 0.25100 0.09250 1.00000 0.00798 O2e 0.07660 0.39820 0.09150 1.00000 0.00912 O3a 0.63290 0.00000 0.22080 1.00000 0.01406 O3b 0.68170 0.34780 0.23830 1.00000 0.01115 O4a 0.20180 0.00000 0.28520 1.00000 0.01900 O4b 0.46340 0.33760 0.29130 1.00000 0.01267 O4c 0.39710 0.06510 0.28910 1.00000 0.01874 O4d 0.27080 0.26800 0.29180 1.00000 0.01418 O4e 0.26330 0.39820 0.28970 1.00000 0.01393 O5a -0.02190 0.00000 0.29850 1.00000 0.00836 O5b 0.00960 0.32130 0.29780 1.00000 0.00861 O6a 0.78940 0.00000 0.43650 1.00000 0.00747 O6b 0.81170 0.33430 0.44750 1.00000 0.00621 O6c 0.10190 0.09210 0.44870 1.00000 0.00709 O6d 0.09970 0.22940 0.44720 1.00000 0.00836 O6e 0.09000 0.43000 0.43540 1.00000 0.00697 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 Sba 0.00467 0.00503 0.00469 0.00000 -0.00149 0.00000 Sbb 0.00358 0.00550 0.00468 0.00000 -0.00155 0.00000 Mn1a 0.02301 0.01190 0.05750 0.00000 0.02853 0.00000 Ca1a 0.02301 0.01190 0.05750 0.00000 0.02853 0.00000 Mn1b 0.00584 0.00693 0.01143 0.00000 0.00057 0.00000 Mg1b 0.00584 0.00693 0.01143 0.00000 0.00057 0.00000 Mn1c 0.00527 0.00766 0.01099 0.00033 -0.00214 -0.00090 Mg1c 0.00527 0.00766 0.01099 0.00033 -0.00214 -0.00090 Mn1d 0.00760 0.01019 0.01761 -0.00082 -0.00469 0.00480 Ca1d 0.00760 0.01019 0.01761 -0.00082 -0.00469 0.00480 Mn2a 0.00639 0.00717 0.00529 0.00000 -0.00067 0.00000 Fe2a 0.00639 0.00717 0.00529 0.00000 -0.00067 0.00000 Mn2b 0.00395 0.00799 0.00524 0.00043 -0.00145 0.00025 Fe2b 0.00395 0.00799 0.00524 0.00043 -0.00145 0.00025 Mn2c 0.00576 0.00683 0.00563 -0.00059 -0.00144 0.00003 Fe2c 0.00576 0.00683 0.00563 -0.00059 -0.00144 0.00003 Mn2d 0.00513 0.00762 0.00585 0.00001 -0.00174 0.00019 Fe2d 0.00513 0.00762 0.00585 0.00001 -0.00174 0.00019 Mn2e 0.00534 0.00660 0.00528 -0.00040 -0.00173 -0.00025 Fe2e 0.00534 0.00660 0.00528 -0.00040 -0.00173 -0.00025 Mn3a 0.00598 0.00607 0.01309 0.00000 0.00294 0.00000 Fe3a 0.00598 0.00607 0.01309 0.00000 0.00294 0.00000 Mn3b 0.00363 0.00546 0.00899 0.00000 0.00008 0.00000 Fe3b 0.00363 0.00546 0.00899 0.00000 0.00008 0.00000 Mn3c 0.00314 0.00552 0.00884 0.00042 -0.00243 -0.00147 Fe3c 0.00314 0.00552 0.00884 0.00042 -0.00243 -0.00147 Mn3d 0.00361 0.00568 0.00861 -0.00007 -0.00267 0.00155 Fe3d 0.00361 0.00568 0.00861 -0.00007 -0.00267 0.00155 Mn4a 0.01218 0.00731 0.00730 0.00000 -0.00008 0.00000 Fe4a 0.01218 0.00731 0.00730 0.00000 -0.00008 0.00000 Mn4b 0.00601 0.01147 0.00790 0.00000 -0.00170 0.00000 Fe4b 0.00601 0.01147 0.00790 0.00000 -0.00170 0.00000 Sia 0.00732 0.00784 0.00661 0.00000 -0.00354 0.00000 Sib 0.00473 0.00731 0.00545 -0.00014 -0.00106 -0.00023 O1a 0.01490 0.01360 0.00800 0.00000 -0.00011 0.00000 O1b 0.00794 0.00949 0.00736 0.00095 -0.00125 0.00045 O2a 0.00600 0.01220 0.00900 0.00000 -0.00033 0.00000 O2b 0.00408 0.01418 0.00716 -0.00062 0.00171 -0.00125 O2c 0.01131 0.00791 0.00731 -0.00095 -0.00058 -0.00093 O2d 0.00866 0.00723 0.00807 0.00228 -0.00318 0.00132 O2e 0.01100 0.00966 0.00656 -0.00371 -0.00120 -0.00269 O3a 0.02230 0.00670 0.01320 0.00000 0.00140 0.00000 O3b 0.00871 0.01165 0.01302 0.00228 -0.00332 -0.00119 O4a 0.01070 0.02100 0.02520 0.00000 0.00430 0.00000 O4b 0.00734 0.02070 0.00993 -0.00076 -0.00534 0.00195 O4c 0.01830 0.01350 0.02450 -0.00235 -0.00645 -0.00637 O4d 0.01800 0.01114 0.01360 -0.00379 0.00346 0.00273 O4e 0.01600 0.01312 0.01260 0.00512 0.00074 -0.00295 O5a 0.00570 0.01050 0.00870 0.00000 0.00058 0.00000 O5b 0.00797 0.00888 0.00881 0.00039 -0.00100 -0.00018 O6a 0.00880 0.00590 0.00780 0.00000 -0.00334 0.00000 O6b 0.00550 0.00607 0.00706 -0.00007 -0.00078 0.00060 O6c 0.00274 0.00913 0.00939 0.00009 -0.00091 -0.00106 O6d 0.00586 0.00613 0.01325 -0.00285 -0.00429 -0.00023 O6e 0.00517 0.00876 0.00697 -0.00028 0.00194 -0.00161