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 4 ; _database_code_amcsd 0020455 _chemical_compound_source 'Baveno quarry, Italy' _chemical_formula_sum 'Ca2 Fe1.74 Mn.18 Mg.03 Al.05 Si5 O15 H' _cell_length_a 7.4692 _cell_length_b 11.6315 _cell_length_c 6.6865 _cell_angle_alpha 91.589 _cell_angle_beta 93.873 _cell_angle_gamma 104.208 _cell_volume 561.264 _exptl_crystal_density_diffrn 3.377 _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 0.78156 0.94201 0.14271 1.00000 0.01064 Ca2 0.23777 0.52038 0.30389 1.00000 0.00939 Fe1 0.59369 0.64387 0.06104 0.79000 0.00707 Mn1 0.59369 0.64387 0.06104 0.18000 0.00707 Mg1 0.59369 0.64387 0.06104 0.03000 0.00707 Fe2 0.04680 0.23543 0.18422 0.95000 0.00624 Al2 0.04680 0.23543 0.18422 0.05000 0.00624 Si1 0.28794 0.05319 0.34079 1.00000 0.00687 Si2 0.46055 0.31338 0.42469 1.00000 0.00604 Si3 0.80624 0.44523 0.20966 1.00000 0.00570 Si4 0.98731 0.71346 0.31033 1.00000 0.00599 Si5 0.32676 0.83559 0.10615 1.00000 0.00654 O1 0.19809 0.98721 0.53408 1.00000 0.01257 O2 0.12989 0.08024 0.18403 1.00000 0.00876 O3 0.43365 0.17100 0.43637 1.00000 0.01000 O4 0.31675 0.33830 0.24607 1.00000 0.00799 O5 0.54994 0.62038 0.36552 1.00000 0.00964 O6 0.67764 0.37058 0.37303 1.00000 0.00864 O7 0.96949 0.38460 0.15739 1.00000 0.00888 O8 0.67810 0.47525 0.02639 1.00000 0.00859 O9 0.92548 0.56873 0.33837 1.00000 0.00834 O10 0.87188 0.75529 0.12462 1.00000 0.00854 O11 0.02167 0.22090 0.47826 1.00000 0.00995 O12 0.20424 0.73696 0.25061 1.00000 0.00872 O13 0.50981 0.79850 0.05588 1.00000 0.01040 O14 0.80579 0.14242 0.08227 1.00000 0.00944 O15 0.39450 0.96738 0.22519 1.00000 0.01083 H1 0.11900 0.90620 0.51900 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 0.01489 0.00804 0.00849 0.00184 0.00157 -0.00076 Ca2 0.00777 0.00960 0.01010 0.00124 0.00056 -0.00279 Fe1 0.00711 0.00683 0.00727 0.00165 0.00095 -0.00012 Mn1 0.00711 0.00683 0.00727 0.00165 0.00095 -0.00012 Mg1 0.00711 0.00683 0.00727 0.00165 0.00095 -0.00012 Fe2 0.00620 0.00555 0.00683 0.00130 0.00026 -0.00015 Al2 0.00620 0.00555 0.00683 0.00130 0.00026 -0.00015 Si1 0.00838 0.00569 0.00621 0.00138 -0.00021 -0.00023 Si2 0.00601 0.00579 0.00590 0.00075 0.00017 0.00003 Si3 0.00544 0.00564 0.00596 0.00123 0.00049 0.00016 Si4 0.00660 0.00535 0.00587 0.00124 0.00043 -0.00012 Si5 0.00619 0.00610 0.00755 0.00191 0.00088 0.00013 O1 0.01730 0.00970 0.00840 -0.00150 0.00220 0.00110 O2 0.00970 0.00930 0.00770 0.00360 -0.00050 0.00000 O3 0.01150 0.00540 0.01170 0.00050 -0.00260 -0.00010 O4 0.00780 0.00810 0.00780 0.00180 -0.00080 0.00050 O5 0.00990 0.01040 0.00810 0.00170 0.00140 -0.00210 O6 0.00690 0.00980 0.00850 0.00020 0.00160 0.00190 O7 0.00770 0.00770 0.01190 0.00290 0.00160 -0.00070 O8 0.00840 0.01030 0.00710 0.00250 -0.00060 0.00130 O9 0.00920 0.00540 0.00970 0.00090 -0.00060 -0.00040 O10 0.00850 0.00970 0.00770 0.00300 -0.00020 0.00140 O11 0.01310 0.00830 0.00760 0.00090 0.00230 -0.00190 O12 0.00720 0.00990 0.00930 0.00210 0.00170 0.00260 O13 0.00870 0.00990 0.01370 0.00380 0.00300 0.00070 O14 0.00860 0.00900 0.00950 0.00040 -0.00140 0.00170 O15 0.01100 0.00770 0.01350 0.00230 0.00050 -0.00300