data_global _chemical_name_mineral 'Filipstadite' loop_ _publ_author_name 'Bonazzi P' 'Chelazzi L' 'Bindi L' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 361 _journal_page_last 366 _publ_section_title ; Superstructure, crystal chemistry, and cation distribution in filipstadite, a Sb5+-bearing, spinel-related mineral ; _database_code_amcsd 0019779 _chemical_compound_source 'Langban, Filipstad district, Varmland, Sweden' _chemical_formula_sum 'Sb20.496 Mg35.53 Fe24.97 O108' _cell_length_a 25.9300 _cell_length_b 25.9300 _cell_length_c 25.9300 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 17434.424 _exptl_crystal_density_diffrn 4.939 _symmetry_space_group_name_H-M 'F d 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+z,1/2-x,1/4+y' '3/4+z,-x,3/4+y' '1/4+z,1/2-x,3/4+y' '1/4+z,-x,1/4+y' '3/4-y,1/2+z,1/4-x' '3/4-y,+z,3/4-x' '1/4-y,1/2+z,3/4-x' '1/4-y,+z,1/4-x' '3/4+x,1/2-y,1/4+z' '3/4+x,-y,3/4+z' '1/4+x,1/2-y,3/4+z' '1/4+x,-y,1/4+z' '3/4-z,1/2+x,1/4-y' '3/4-z,+x,3/4-y' '1/4-z,1/2+x,3/4-y' '1/4-z,+x,1/4-y' '3/4+y,1/2-z,1/4+x' '3/4+y,-z,3/4+x' '1/4+y,1/2-z,3/4+x' '1/4+y,-z,1/4+x' '3/4-x,1/2+y,1/4-z' '3/4-x,+y,3/4-z' '1/4-x,1/2+y,3/4-z' '1/4-x,+y,1/4-z' '1/2+x,3/4-z,1/4-y' '1/2+x,1/4-z,3/4-y' '+x,3/4-z,3/4-y' '+x,1/4-z,1/4-y' '1/2-z,3/4+y,1/4+x' '1/2-z,1/4+y,3/4+x' '-z,3/4+y,3/4+x' '-z,1/4+y,1/4+x' '1/2+y,3/4-x,1/4-z' '1/2+y,1/4-x,3/4-z' '+y,3/4-x,3/4-z' '+y,1/4-x,1/4-z' '1/2-x,3/4+z,1/4+y' '1/2-x,1/4+z,3/4+y' '-x,3/4+z,3/4+y' '-x,1/4+z,1/4+y' '1/2+z,3/4-y,1/4-x' '1/2+z,1/4-y,3/4-x' '+z,3/4-y,3/4-x' '+z,1/4-y,1/4-x' '1/2-y,3/4+x,1/4+z' '1/2-y,1/4+x,3/4+z' '-y,3/4+x,3/4+z' '-y,1/4+x,1/4+z' 'x,1/2+z,1/2+y' 'x,+z,+y' '1/2+x,1/2+z,+y' '1/2+x,+z,1/2+y' '-z,1/2-y,1/2-x' '-z,-y,-x' '1/2-z,1/2-y,-x' '1/2-z,-y,1/2-x' 'y,1/2+x,1/2+z' 'y,+x,+z' '1/2+y,1/2+x,+z' '1/2+y,+x,1/2+z' '-x,1/2-z,1/2-y' '-x,-z,-y' '1/2-x,1/2-z,-y' '1/2-x,-z,1/2-y' 'z,1/2+y,1/2+x' 'z,+y,+x' '1/2+z,1/2+y,+x' '1/2+z,+y,1/2+x' '-y,1/2-x,1/2-z' '-y,-x,-z' '1/2-y,1/2-x,-z' '1/2-y,-x,1/2-z' '3/4+z,1/4+x,1/2-y' '3/4+z,3/4+x,-y' '1/4+z,1/4+x,-y' '1/4+z,3/4+x,1/2-y' '3/4-y,1/4-z,1/2+x' '3/4-y,3/4-z,+x' '1/4-y,1/4-z,+x' '1/4-y,3/4-z,1/2+x' '3/4+x,1/4+y,1/2-z' '3/4+x,3/4+y,-z' '1/4+x,1/4+y,-z' '1/4+x,3/4+y,1/2-z' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,+y' '1/4-z,1/4-x,+y' '1/4-z,3/4-x,1/2+y' '3/4+y,1/4+z,1/2-x' '3/4+y,3/4+z,-x' '1/4+y,1/4+z,-x' '1/4+y,3/4+z,1/2-x' '3/4-x,1/4-y,1/2+z' '3/4-x,3/4-y,+z' '1/4-x,1/4-y,+z' '1/4-x,3/4-y,1/2+z' '-z,3/4+x,3/4+y' '-z,1/4+x,1/4+y' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' 'y,3/4-z,3/4-x' 'y,1/4-z,1/4-x' '1/2+y,3/4-z,1/4-x' '1/2+y,1/4-z,3/4-x' '-x,3/4+y,3/4+z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' 'z,3/4-x,3/4-y' 'z,1/4-x,1/4-y' '1/2+z,3/4-x,1/4-y' '1/2+z,1/4-x,3/4-y' '-y,3/4+z,3/4+x' '-y,1/4+z,1/4+x' '1/2-y,3/4+z,1/4+x' '1/2-y,1/4+z,3/4+x' 'x,3/4-y,3/4-z' 'x,1/4-y,1/4-z' '1/2+x,3/4-y,1/4-z' '1/2+x,1/4-y,3/4-z' '1/4-x,1/2+z,3/4-y' '1/4-x,+z,1/4-y' '3/4-x,1/2+z,1/4-y' '3/4-x,+z,3/4-y' '1/4+z,1/2-y,3/4+x' '1/4+z,-y,1/4+x' '3/4+z,1/2-y,1/4+x' '3/4+z,-y,3/4+x' '1/4-y,1/2+x,3/4-z' '1/4-y,+x,1/4-z' '3/4-y,1/2+x,1/4-z' '3/4-y,+x,3/4-z' '1/4+x,1/2-z,3/4+y' '1/4+x,-z,1/4+y' '3/4+x,1/2-z,1/4+y' '3/4+x,-z,3/4+y' '1/4-z,1/2+y,3/4-x' '1/4-z,+y,1/4-x' '3/4-z,1/2+y,1/4-x' '3/4-z,+y,3/4-x' '1/4+y,1/2-x,3/4+z' '1/4+y,-x,1/4+z' '3/4+y,1/2-x,1/4+z' '3/4+y,-x,3/4+z' '3/4-x,3/4-z,y' '3/4-x,1/4-z,1/2+y' '1/4-x,3/4-z,1/2+y' '1/4-x,1/4-z,y' '3/4+z,3/4+y,-x' '3/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,-x' '3/4-y,3/4-x,z' '3/4-y,1/4-x,1/2+z' '1/4-y,3/4-x,1/2+z' '1/4-y,1/4-x,z' '3/4+x,3/4+z,-y' '3/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,1/2-y' '1/4+x,1/4+z,-y' '3/4-z,3/4-y,x' '3/4-z,1/4-y,1/2+x' '1/4-z,3/4-y,1/2+x' '1/4-z,1/4-y,x' '3/4+y,3/4+x,-z' '3/4+y,1/4+x,1/2-z' '1/4+y,3/4+x,1/2-z' '1/4+y,1/4+x,-z' '-z,-x,-y' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-y,-z,-x' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' 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 Sb1 0.50000 0.50000 0.50000 1.00000 0.01910 Sb2 -0.08317 -0.08317 0.16703 0.65300 0.02090 Mg2 -0.08317 -0.08317 0.16703 0.34700 0.02090 Sb3 0.00019 0.00019 0.16626 0.38500 0.02230 Mg3 0.00019 0.00019 0.16626 0.61500 0.02230 Sb4 0.08548 0.08548 0.50417 0.12500 0.02550 Mg4 0.08548 0.08548 0.50417 0.87500 0.02550 Sb5 0.00000 0.08217 -0.08217 0.25700 0.02340 Mg5 0.00000 0.08217 -0.08217 0.74300 0.02340 Sb6 0.16674 0.16674 0.16674 0.36400 0.02170 Mg6 0.16674 0.16674 0.16674 0.63500 0.02170 FeT1 0.29109 0.29109 0.29109 0.94000 0.02400 MgTM1 0.29109 0.29109 0.29109 0.06000 0.02400 FeT2 0.04165 0.04165 0.37540 0.94000 0.02350 MgTM2 0.04165 0.04165 0.37540 0.06000 0.02350 FeT3 0.37500 0.37500 0.37500 0.89000 0.02210 MgTM3 0.37500 0.37500 0.37500 0.11000 0.02210 FeT4 0.04204 0.04204 0.04204 0.91000 0.02170 MgTM4 0.04204 0.04204 0.04204 0.09000 0.02170 FeT5 0.95808 0.12500 0.12500 0.90000 0.01850 MgTM5 0.95808 0.12500 0.12500 0.10000 0.01850 O1 0.07970 0.07970 0.24693 1.00000 0.02310 O2 -0.08050 -0.08050 0.08849 1.00000 0.02450 O3 0.16329 -0.00514 -0.07966 1.00000 0.02430 O4 -0.08474 -0.08474 0.24570 1.00000 0.02260 O5 0.00307 0.00307 0.57536 1.00000 0.02060 O6 0.08630 0.08630 0.08630 1.00000 0.02650 O7 0.08847 0.08847 0.42015 1.00000 0.02200 O8 0.24656 0.24656 0.24656 1.00000 0.02300 O9 -0.00228 -0.00228 0.08650 1.00000 0.02720 O10 0.41673 0.41673 0.41673 1.00000 0.02610 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 Sb1 0.01910 0.01910 0.01910 -0.00035 -0.00035 -0.00035 Sb2 0.02040 0.02040 0.02190 -0.00015 0.00135 0.00135 Mg2 0.02040 0.02040 0.02190 -0.00015 0.00135 0.00135 Sb3 0.02230 0.02230 0.02220 -0.00080 -0.00240 -0.00240 Mg3 0.02230 0.02230 0.02220 -0.00080 -0.00240 -0.00240 Sb4 0.02780 0.02780 0.02100 -0.00710 -0.00100 -0.00100 Mg4 0.02780 0.02780 0.02100 -0.00710 -0.00100 -0.00100 Sb5 0.02350 0.02340 0.02340 0.00210 0.00210 -0.00280 Mg5 0.02350 0.02340 0.02340 0.00210 0.00210 -0.00280 Sb6 0.02170 0.02170 0.02170 -0.00220 -0.00220 -0.00220 Mg6 0.02170 0.02170 0.02170 -0.00220 -0.00220 -0.00220 FeT1 0.02400 0.02400 0.02400 -0.00030 -0.00030 -0.00030 MgTM1 0.02400 0.02400 0.02400 -0.00030 -0.00030 -0.00030 FeT2 0.02370 0.02370 0.02300 0.00110 -0.00110 -0.00110 MgTM2 0.02370 0.02370 0.02300 0.00110 -0.00110 -0.00110 FeT3 0.02210 0.02210 0.02210 0.00000 0.00000 0.00000 MgTM3 0.02210 0.02210 0.02210 0.00000 0.00000 0.00000 FeT4 0.02170 0.02170 0.02170 -0.00010 -0.00010 -0.00010 MgTM4 0.02170 0.02170 0.02170 -0.00010 -0.00010 -0.00010 FeT5 0.01810 0.01860 0.01860 0.00000 0.00000 0.00140 MgTM5 0.01810 0.01860 0.01860 0.00000 0.00000 0.00140 O1 0.02420 0.02420 0.02100 0.01070 0.00240 0.00240 O2 0.02550 0.02550 0.02300 0.00390 0.00310 0.00310 O3 0.02380 0.02300 0.02630 0.00010 -0.00500 -0.00640 O4 0.02190 0.02190 0.02400 0.00470 0.00670 0.00670 O5 0.02320 0.02320 0.01540 0.00620 0.00020 0.00020 O6 0.02650 0.02650 0.02650 0.00500 0.00500 0.00500 O7 0.02100 0.02100 0.02400 0.00170 0.00460 0.00460 O8 0.02300 0.02300 0.02300 0.00280 0.00280 0.00280 O9 0.02850 0.02850 0.02500 0.00500 -0.00870 -0.00870 O10 0.02610 0.02610 0.02610 -0.00070 -0.00070 -0.00070