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 2 ; _database_code_amcsd 0020453 _chemical_compound_source 'Gronsjoberget, Sweden' _chemical_formula_sum 'Ca2 Fe1.49 Mn.28 Mg.21 Al.02 Si5 O15 H' _cell_length_a 7.4771 _cell_length_b 11.6376 _cell_length_c 6.6841 _cell_angle_alpha 91.591 _cell_angle_beta 93.861 _cell_angle_gamma 104.337 _cell_volume 561.633 _exptl_crystal_density_diffrn 3.346 _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 0.78139 0.94173 0.14252 1.00000 0.01223 Ca2 0.23739 0.52013 0.30423 1.00000 0.01055 Fe1 0.59324 0.64394 0.06123 0.51000 0.00887 Mn1 0.59324 0.64394 0.06123 0.28000 0.00887 Mg1 0.59324 0.64394 0.06123 0.21000 0.00887 Fe2 0.04685 0.23527 0.18471 0.98000 0.00759 Al2 0.04685 0.23527 0.18471 0.02000 0.00759 Si1 0.28766 0.05327 0.34087 1.00000 0.00836 Si2 0.46016 0.31342 0.42508 1.00000 0.00745 Si3 0.80601 0.44471 0.20939 1.00000 0.00719 Si4 0.98727 0.71332 0.30980 1.00000 0.00744 Si5 0.32670 0.83590 0.10591 1.00000 0.00810 O1 0.19786 0.98722 0.53380 1.00000 0.01388 O2 0.12966 0.08027 0.18394 1.00000 0.01011 O3 0.43293 0.17126 0.43713 1.00000 0.01179 O4 0.31721 0.33842 0.24608 1.00000 0.00958 O5 0.55003 0.62033 0.36489 1.00000 0.01098 O6 0.67778 0.37053 0.37300 1.00000 0.01003 O7 0.96948 0.38428 0.15818 1.00000 0.01014 O8 0.67791 0.47388 0.02575 1.00000 0.00995 O9 0.92559 0.56860 0.33753 1.00000 0.00995 O10 0.87110 0.75465 0.12479 1.00000 0.01001 O11 0.02160 0.22109 0.47889 1.00000 0.01121 O12 0.20398 0.73699 0.25034 1.00000 0.01025 O13 0.50982 0.79904 0.05441 1.00000 0.01186 O14 0.80643 0.14202 0.08211 1.00000 0.01120 O15 0.39398 0.96755 0.22534 1.00000 0.01245 H1 0.12500 0.90510 0.50900 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 0.01773 0.01077 0.00799 0.00328 0.00093 -0.00043 Ca2 0.00987 0.01203 0.00933 0.00253 -0.00028 -0.00220 Fe1 0.00979 0.00996 0.00713 0.00304 0.00027 0.00043 Mn1 0.00979 0.00996 0.00713 0.00304 0.00027 0.00043 Mg1 0.00979 0.00996 0.00713 0.00304 0.00027 0.00043 Fe2 0.00864 0.00812 0.00617 0.00268 -0.00042 0.00031 Al2 0.00864 0.00812 0.00617 0.00268 -0.00042 0.00031 Si1 0.01079 0.00851 0.00581 0.00285 -0.00080 0.00027 Si2 0.00846 0.00844 0.00546 0.00235 -0.00042 0.00036 Si3 0.00794 0.00837 0.00549 0.00265 -0.00026 0.00065 Si4 0.00916 0.00824 0.00518 0.00286 -0.00020 0.00031 Si5 0.00900 0.00896 0.00687 0.00334 0.00031 0.00058 O1 0.01940 0.01240 0.00790 0.00000 0.00160 0.00170 O2 0.01200 0.01240 0.00700 0.00550 -0.00090 0.00010 O3 0.01460 0.00790 0.01170 0.00170 -0.00310 0.00050 O4 0.00980 0.01100 0.00790 0.00300 -0.00200 0.00120 O5 0.01250 0.01300 0.00730 0.00290 0.00130 -0.00180 O6 0.01000 0.01200 0.00810 0.00240 0.00090 0.00210 O7 0.01030 0.01080 0.01050 0.00480 0.00110 -0.00020 O8 0.00980 0.01300 0.00720 0.00370 -0.00130 0.00130 O9 0.01230 0.00800 0.00910 0.00230 -0.00140 -0.00010 O10 0.01090 0.01270 0.00730 0.00480 -0.00070 0.00200 O11 0.01650 0.01050 0.00630 0.00260 0.00190 -0.00120 O12 0.00950 0.01250 0.00930 0.00350 0.00090 0.00300 O13 0.01120 0.01310 0.01280 0.00550 0.00220 0.00120 O14 0.01190 0.01150 0.00920 0.00180 -0.00260 0.00250 O15 0.01350 0.01030 0.01360 0.00390 -0.00080 -0.00200