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 1 ; _database_code_amcsd 0020452 _chemical_compound_source 'Yakuri mine, Japan' _chemical_formula_sum 'Ca2 Fe1.6 Mn.32 Mg.07 Al.01 Si5 O15 H' _cell_length_a 7.4753 _cell_length_b 11.6397 _cell_length_c 6.6897 _cell_angle_alpha 91.594 _cell_angle_beta 93.934 _cell_angle_gamma 104.312 _cell_volume 562.074 _exptl_crystal_density_diffrn 3.371 _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 0.78231 0.94194 0.14194 1.00000 0.01032 Ca2 0.23759 0.52011 0.30410 1.00000 0.00899 Fe1 0.59365 0.64423 0.06141 0.61000 0.00691 Mn1 0.59365 0.64423 0.06141 0.32000 0.00691 Mg1 0.59365 0.64423 0.06141 0.07000 0.00691 Fe2 0.04631 0.23525 0.18470 0.99000 0.00584 Al2 0.04631 0.23525 0.18470 0.01000 0.00584 Si1 0.28755 0.05353 0.34139 1.00000 0.00674 Si2 0.46043 0.31361 0.42475 1.00000 0.00585 Si3 0.80633 0.44500 0.20944 1.00000 0.00560 Si4 0.98794 0.71353 0.31008 1.00000 0.00585 Si5 0.32706 0.83612 0.10656 1.00000 0.00650 O1 0.19781 0.98801 0.53511 1.00000 0.01238 O2 0.12975 0.08043 0.18433 1.00000 0.00897 O3 0.43353 0.17146 0.43653 1.00000 0.01002 O4 0.31625 0.33810 0.24619 1.00000 0.00782 O5 0.54990 0.62007 0.36568 1.00000 0.00934 O6 0.67740 0.37088 0.37287 1.00000 0.00831 O7 0.96941 0.38427 0.15836 1.00000 0.00888 O8 0.67882 0.47433 0.02560 1.00000 0.00846 O9 0.92593 0.56888 0.33803 1.00000 0.00832 O10 0.87261 0.75544 0.12476 1.00000 0.00820 O11 0.02121 0.22104 0.47851 1.00000 0.00970 O12 0.20462 0.73672 0.25029 1.00000 0.00880 O13 0.51031 0.79981 0.05584 1.00000 0.01043 O14 0.80598 0.14217 0.08201 1.00000 0.00933 O15 0.39358 0.96760 0.22633 1.00000 0.01072 H1 0.12800 0.90500 0.53900 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 0.01395 0.00797 0.00844 0.00160 0.00130 -0.00078 Ca2 0.00695 0.00939 0.00984 0.00104 0.00011 -0.00273 Fe1 0.00648 0.00693 0.00719 0.00145 0.00067 -0.00003 Mn1 0.00648 0.00693 0.00719 0.00145 0.00067 -0.00003 Mg1 0.00648 0.00693 0.00719 0.00145 0.00067 -0.00003 Fe2 0.00562 0.00533 0.00643 0.00125 0.00006 -0.00008 Al2 0.00562 0.00533 0.00643 0.00125 0.00006 -0.00008 Si1 0.00772 0.00570 0.00632 0.00110 -0.00052 -0.00019 Si2 0.00561 0.00562 0.00587 0.00073 -0.00013 -0.00004 Si3 0.00488 0.00578 0.00598 0.00112 0.00018 0.00006 Si4 0.00607 0.00556 0.00568 0.00116 0.00000 -0.00012 Si5 0.00578 0.00623 0.00757 0.00165 0.00064 0.00008 O1 0.01620 0.00980 0.00840 -0.00200 0.00140 0.00130 O2 0.00940 0.00980 0.00800 0.00350 -0.00080 -0.00040 O3 0.01100 0.00560 0.01200 0.00050 -0.00280 0.00010 O4 0.00710 0.00830 0.00780 0.00170 -0.00100 0.00050 O5 0.00890 0.01040 0.00800 0.00110 0.00100 -0.00190 O6 0.00650 0.00930 0.00840 0.00040 0.00110 0.00160 O7 0.00780 0.00790 0.01130 0.00270 0.00110 -0.00090 O8 0.00740 0.01010 0.00760 0.00210 -0.00090 0.00110 O9 0.00910 0.00490 0.01020 0.00080 -0.00120 -0.00050 O10 0.00790 0.00920 0.00760 0.00260 -0.00020 0.00140 O11 0.01230 0.00830 0.00770 0.00080 0.00210 -0.00100 O12 0.00680 0.00960 0.01000 0.00160 0.00160 0.00280 O13 0.00810 0.01060 0.01380 0.00410 0.00270 0.00080 O14 0.00830 0.00910 0.00930 0.00040 -0.00210 0.00170 O15 0.01000 0.00750 0.01400 0.00180 -0.00050 -0.00380