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 3 ; _database_code_amcsd 0020454 _chemical_compound_source 'Kandivali quarry, India' _chemical_formula_sum 'Ca2 Fe1.72 Mn.11 Mg.13 Al.04 Si5 O15 H' _cell_length_a 7.4664 _cell_length_b 11.6276 _cell_length_c 6.6813 _cell_angle_alpha 91.564 _cell_angle_beta 93.889 _cell_angle_gamma 104.203 _cell_volume 560.441 _exptl_crystal_density_diffrn 3.365 _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 0.78083 0.94188 0.14282 1.00000 0.01044 Ca2 0.23781 0.52030 0.30422 1.00000 0.00890 Fe1 0.59366 0.64374 0.06087 0.76000 0.00700 Mn1 0.59366 0.64374 0.06087 0.11000 0.00700 Mg1 0.59366 0.64374 0.06087 0.13000 0.00700 Fe2 0.04708 0.23538 0.18413 0.96000 0.00596 Al2 0.04708 0.23538 0.18413 0.04000 0.00596 Si1 0.28792 0.05313 0.34073 1.00000 0.00661 Si2 0.46037 0.31321 0.42487 1.00000 0.00582 Si3 0.80615 0.44499 0.20939 1.00000 0.00562 Si4 0.98700 0.71334 0.31035 1.00000 0.00577 Si5 0.32652 0.83540 0.10588 1.00000 0.00640 O1 0.19808 0.98701 0.53389 1.00000 0.01193 O2 0.13002 0.08054 0.18390 1.00000 0.00863 O3 0.43355 0.17094 0.43658 1.00000 0.00986 O4 0.31674 0.33806 0.24585 1.00000 0.00768 O5 0.55014 0.62043 0.36545 1.00000 0.00930 O6 0.67761 0.37047 0.37311 1.00000 0.00814 O7 0.96957 0.38440 0.15711 1.00000 0.00858 O8 0.67801 0.47511 0.02636 1.00000 0.00840 O9 0.92538 0.56849 0.33848 1.00000 0.00802 O10 0.87157 0.75503 0.12447 1.00000 0.00811 O11 0.02202 0.22098 0.47818 1.00000 0.00957 O12 0.20410 0.73687 0.25076 1.00000 0.00856 O13 0.50949 0.79815 0.05524 1.00000 0.00999 O14 0.80653 0.14258 0.08221 1.00000 0.00924 O15 0.39452 0.96725 0.22438 1.00000 0.01052 H1 0.11900 0.90610 0.51700 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 0.01438 0.00811 0.00835 0.00182 0.00148 -0.00064 Ca2 0.00701 0.00941 0.00962 0.00115 0.00036 -0.00258 Fe1 0.00669 0.00701 0.00729 0.00162 0.00087 0.00010 Mn1 0.00669 0.00701 0.00729 0.00162 0.00087 0.00010 Mg1 0.00669 0.00701 0.00729 0.00162 0.00087 0.00010 Fe2 0.00563 0.00551 0.00659 0.00124 0.00011 -0.00006 Al2 0.00563 0.00551 0.00659 0.00124 0.00011 -0.00006 Si1 0.00778 0.00560 0.00608 0.00126 -0.00035 -0.00006 Si2 0.00545 0.00574 0.00589 0.00074 0.00009 0.00023 Si3 0.00508 0.00575 0.00594 0.00121 0.00037 0.00029 Si4 0.00597 0.00539 0.00587 0.00132 0.00034 0.00005 Si5 0.00578 0.00621 0.00742 0.00178 0.00082 0.00025 O1 0.01630 0.00940 0.00790 -0.00140 0.00160 0.00110 O2 0.00920 0.00970 0.00770 0.00390 -0.00020 0.00000 O3 0.01080 0.00590 0.01160 0.00050 -0.00250 0.00000 O4 0.00700 0.00800 0.00770 0.00160 -0.00070 0.00100 O5 0.00930 0.01030 0.00770 0.00140 0.00140 -0.00180 O6 0.00630 0.00950 0.00810 0.00050 0.00110 0.00180 O7 0.00750 0.00750 0.01110 0.00260 0.00100 -0.00060 O8 0.00790 0.01000 0.00740 0.00250 -0.00070 0.00140 O9 0.00850 0.00530 0.00960 0.00100 -0.00080 0.00000 O10 0.00730 0.00940 0.00780 0.00270 -0.00020 0.00150 O11 0.01260 0.00820 0.00720 0.00090 0.00240 -0.00120 O12 0.00650 0.01000 0.00950 0.00200 0.00170 0.00280 O13 0.00810 0.00980 0.01310 0.00380 0.00260 0.00080 O14 0.00840 0.00890 0.00950 0.00080 -0.00170 0.00170 O15 0.01020 0.00780 0.01320 0.00210 0.00020 -0.00300