data_global _chemical_name_mineral 'Babingtonite' loop_ _publ_author_name 'Nagashima M' 'Mitani K' 'Akasaka M' _journal_name_full 'Mineralogy and Petrology' _journal_volume 108 _journal_year 2014 _journal_page_first 287 _journal_page_last 301 _publ_section_title ; Structural variation of babingtonite depending on cation distribution at the octahedral sites Note: Sample 7 ; _database_code_amcsd 0020457 _chemical_compound_source 'Kouraghana, Japan' _chemical_formula_sum 'Ca2 Fe1.73 Mn.1 Mg.11 Al.06 Si5 O15 H' _cell_length_a 7.4672 _cell_length_b 11.6235 _cell_length_c 6.6805 _cell_angle_alpha 91.530 _cell_angle_beta 93.880 _cell_angle_gamma 104.222 _cell_volume 560.211 _exptl_crystal_density_diffrn 3.367 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 Ca1 0.78048 0.94171 0.14310 1.00000 0.01376 Ca2 0.23744 0.52035 0.30380 1.00000 0.01132 Fe1 0.59359 0.64352 0.06055 0.79000 0.00960 Mn1 0.59359 0.64352 0.06055 0.10000 0.00960 Mg1 0.59359 0.64352 0.06055 0.11000 0.00960 Fe2 0.04755 0.23542 0.18360 0.94000 0.00882 Al2 0.04755 0.23542 0.18360 0.06000 0.00882 Si1 0.28789 0.05294 0.34039 1.00000 0.00941 Si2 0.46033 0.31335 0.42499 1.00000 0.00824 Si3 0.80619 0.44493 0.20954 1.00000 0.00792 Si4 0.98641 0.71334 0.31058 1.00000 0.00830 Si5 0.32631 0.83530 0.10569 1.00000 0.00914 O1 0.19781 0.98673 0.53348 1.00000 0.01530 O2 0.13022 0.08049 0.18373 1.00000 0.01204 O3 0.43343 0.17093 0.43701 1.00000 0.01280 O4 0.31716 0.33842 0.24604 1.00000 0.01035 O5 0.54992 0.62043 0.36513 1.00000 0.01178 O6 0.67780 0.36976 0.37332 1.00000 0.01080 O7 0.96915 0.38435 0.15692 1.00000 0.01104 O8 0.67774 0.47531 0.02678 1.00000 0.01069 O9 0.92553 0.56845 0.33895 1.00000 0.01061 O10 0.87076 0.75481 0.12466 1.00000 0.01095 O11 0.02276 0.22100 0.47787 1.00000 0.01217 O12 0.20384 0.73717 0.25104 1.00000 0.01144 O13 0.50900 0.79760 0.05520 1.00000 0.01320 O14 0.80610 0.14246 0.08276 1.00000 0.01250 O15 0.39486 0.96729 0.22397 1.00000 0.01390 H1 0.12200 0.90480 0.52900 1.00000 0.05000 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 Ca1 0.01696 0.01287 0.01052 0.00232 -0.00041 0.00049 Ca2 0.00848 0.01342 0.01095 0.00126 -0.00106 -0.00114 Fe1 0.00847 0.01101 0.00883 0.00168 -0.00060 0.00179 Mn1 0.00847 0.01101 0.00883 0.00168 -0.00060 0.00179 Mg1 0.00847 0.01101 0.00883 0.00168 -0.00060 0.00179 Fe2 0.00786 0.00964 0.00830 0.00139 -0.00159 0.00152 Al2 0.00786 0.00964 0.00830 0.00139 -0.00159 0.00152 Si1 0.00986 0.00992 0.00764 0.00151 -0.00198 0.00145 Si2 0.00726 0.00964 0.00699 0.00092 -0.00154 0.00168 Si3 0.00675 0.00938 0.00708 0.00132 -0.00135 0.00176 Si4 0.00783 0.00925 0.00727 0.00147 -0.00141 0.00154 Si5 0.00772 0.01032 0.00904 0.00178 -0.00064 0.00181 O1 0.01910 0.01430 0.00990 -0.00120 0.00010 0.00280 O2 0.01120 0.01490 0.01010 0.00430 -0.00260 0.00170 O3 0.01340 0.00900 0.01380 0.00030 -0.00500 0.00140 O4 0.00900 0.01220 0.00930 0.00230 -0.00230 0.00230 O5 0.01070 0.01420 0.00950 0.00170 -0.00020 -0.00040 O6 0.00810 0.01380 0.00940 0.00070 -0.00030 0.00340 O7 0.00920 0.01150 0.01250 0.00310 -0.00040 0.00100 O8 0.00910 0.01370 0.00860 0.00220 -0.00250 0.00300 O9 0.01060 0.00880 0.01120 0.00090 -0.00290 0.00090 O10 0.00970 0.01360 0.00960 0.00330 -0.00200 0.00330 O11 0.01420 0.01230 0.00870 0.00110 0.00020 -0.00020 O12 0.00850 0.01480 0.01080 0.00210 0.00000 0.00440 O13 0.01130 0.01370 0.01580 0.00480 0.00190 0.00290 O14 0.01110 0.01440 0.01050 0.00120 -0.00380 0.00320 O15 0.01400 0.01150 0.01510 0.00200 -0.00150 -0.00130