data_global _chemical_name_mineral 'Magbasite' loop_ _publ_author_name 'Welch M D' 'Mitchell R H' 'Kampf A R' 'Chakhmouradian' 'Smith D' 'Carter M' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 29 _journal_page_last 45 _publ_section_title ; Crystal structure and topological affinities of magbasite, KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite ; _database_code_amcsd 0020127 _chemical_compound_source 'Eldor carbonatite complex, Labrador Trough, Quebec, Canada' _chemical_formula_sum 'K Ba Fe1.633 Mg6.267 Al.1 Si8 O24 H2 F6' _cell_length_a 18.9506 _cell_length_b 22.5045 _cell_length_c 5.2780 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2250.928 _exptl_crystal_density_diffrn 3.386 _symmetry_space_group_name_H-M 'C m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '1/2+x,-y,z' '+x,1/2-y,z' '1/2-x,y,-z' '-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' '1/2+x,y,-z' '+x,1/2+y,-z' '1/2-x,-y,z' '-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 KA 0.50000 0.25000 0.16710 1.00000 0.02180 BaB 0.25000 0.00000 0.00000 1.00000 0.01420 Fe1 0.25000 0.17858 0.00000 0.02600 0.00820 Mg1 0.25000 0.17858 0.00000 0.97400 0.00820 Mg2 0.25000 0.10953 0.50000 0.96700 0.00860 Fe2 0.25000 0.10953 0.50000 0.03300 0.00860 Mg3 0.25000 0.25000 0.50000 0.99700 0.00740 Fe3 0.25000 0.25000 0.50000 0.00300 0.00740 Mg4 0.08910 0.00000 0.50000 0.69400 0.00990 Fe4 0.08910 0.00000 0.50000 0.30600 0.00990 Al5 0.00000 0.00000 0.00000 0.10000 0.00780 Fe5 0.00000 0.00000 0.00000 0.90000 0.00780 Si1 0.10920 0.18227 0.33473 1.00000 0.00690 Si2 0.39170 0.11413 0.16654 1.00000 0.00720 O2 0.07852 0.25000 0.33140 1.00000 0.01100 O3 0.19395 0.18251 0.33430 1.00000 0.00840 O4 0.30704 0.11463 0.17270 1.00000 0.00910 O5 0.42215 0.15204 0.41100 1.00000 0.01090 O6 0.07865 0.15062 0.08150 1.00000 0.01010 O7 0.42252 0.04791 0.17180 1.00000 0.01010 O1 0.00000 0.04359 0.32200 1.00000 0.01090 H 0.00000 0.07700 0.31300 1.00000 0.05000 F1 0.30215 0.25000 0.16430 1.00000 0.01130 F2 0.17678 0.05164 0.37280 1.00000 0.01610 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 KA 0.02530 0.01940 0.02090 0.00000 0.00000 0.00000 BaB 0.02310 0.00886 0.01064 0.00000 0.00000 0.00000 Fe1 0.00970 0.00750 0.00750 0.00000 0.00030 0.00000 Mg1 0.00970 0.00750 0.00750 0.00000 0.00030 0.00000 Mg2 0.01020 0.00780 0.00780 0.00000 0.00130 0.00000 Fe2 0.01020 0.00780 0.00780 0.00000 0.00130 0.00000 Mg3 0.00900 0.00660 0.00650 0.00000 -0.00070 0.00000 Fe3 0.00900 0.00660 0.00650 0.00000 -0.00070 0.00000 Mg4 0.01130 0.00990 0.00840 -0.00210 0.00000 0.00000 Fe4 0.01130 0.00990 0.00840 -0.00210 0.00000 0.00000 Al5 0.00990 0.00680 0.00670 0.00000 0.00000 0.00000 Fe5 0.00990 0.00680 0.00670 0.00000 0.00000 0.00000 Si1 0.00810 0.00590 0.00670 -0.00020 0.00010 -0.00010 Si2 0.00830 0.00640 0.00680 0.00070 0.00000 0.00020 O2 0.01120 0.00590 0.01590 0.00000 -0.00040 0.00000 O3 0.00900 0.00810 0.00820 -0.00070 0.00000 -0.00060 O4 0.00940 0.00880 0.00900 0.00090 0.00050 0.00040 O5 0.01060 0.01200 0.01000 -0.00010 0.00050 -0.00320 O6 0.01020 0.01130 0.00880 -0.00010 -0.00010 -0.00290 O7 0.01210 0.00770 0.01040 0.00260 0.00070 0.00070 O1 0.01590 0.00600 0.01080 0.00000 0.00000 -0.00120 F1 0.01300 0.01030 0.01060 0.00000 0.00120 0.00000 F2 0.01910 0.01410 0.01530 -0.00430 0.00130 -0.00260