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 5 ; _database_code_amcsd 0020456 _chemical_compound_source 'Brastad mine, Norway' _chemical_formula_sum 'Ca2 Fe1.5 Mn.35 Mg.13 Al.02 Si5 O15 H' _cell_length_a 7.4780 _cell_length_b 11.6418 _cell_length_c 6.6892 _cell_angle_alpha 91.564 _cell_angle_beta 93.937 _cell_angle_gamma 104.326 _cell_volume 562.313 _exptl_crystal_density_diffrn 3.356 _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 0.78280 0.94194 0.14236 1.00000 0.01085 Ca2 0.23741 0.52015 0.30426 1.00000 0.00916 Fe1 0.59364 0.64416 0.06135 0.52000 0.00714 Mn1 0.59364 0.64416 0.06135 0.35000 0.00714 Mg1 0.59364 0.64416 0.06135 0.13000 0.00714 Fe2 0.04646 0.23536 0.18493 0.98000 0.00625 Al2 0.04646 0.23536 0.18493 0.02000 0.00625 Si1 0.28733 0.05336 0.34116 1.00000 0.00692 Si2 0.46036 0.31354 0.42467 1.00000 0.00608 Si3 0.80634 0.44493 0.20942 1.00000 0.00581 Si4 0.98787 0.71354 0.30991 1.00000 0.00607 Si5 0.32707 0.83603 0.10637 1.00000 0.00674 O1 0.19768 0.98750 0.53461 1.00000 0.01240 O2 0.12938 0.08031 0.18436 1.00000 0.00887 O3 0.43341 0.17132 0.43632 1.00000 0.01033 O4 0.31673 0.33833 0.24619 1.00000 0.00834 O5 0.54992 0.62022 0.36561 1.00000 0.00955 O6 0.67744 0.37080 0.37304 1.00000 0.00866 O7 0.96945 0.38432 0.15826 1.00000 0.00892 O8 0.67830 0.47432 0.02595 1.00000 0.00865 O9 0.92573 0.56878 0.33793 1.00000 0.00845 O10 0.87239 0.75523 0.12439 1.00000 0.00856 O11 0.02078 0.22092 0.47868 1.00000 0.01024 O12 0.20452 0.73696 0.25012 1.00000 0.00879 O13 0.51026 0.79958 0.05579 1.00000 0.01054 O14 0.80560 0.14223 0.08244 1.00000 0.01012 O15 0.39334 0.96758 0.22562 1.00000 0.01083 H1 0.11800 0.90670 0.52300 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 0.01498 0.00801 0.00891 0.00164 0.00146 -0.00059 Ca2 0.00722 0.00938 0.01010 0.00104 0.00026 -0.00249 Fe1 0.00682 0.00700 0.00748 0.00149 0.00067 0.00023 Mn1 0.00682 0.00700 0.00748 0.00149 0.00067 0.00023 Mg1 0.00682 0.00700 0.00748 0.00149 0.00067 0.00023 Fe2 0.00603 0.00541 0.00709 0.00117 0.00001 0.00005 Al2 0.00603 0.00541 0.00709 0.00117 0.00001 0.00005 Si1 0.00798 0.00571 0.00660 0.00113 -0.00054 0.00010 Si2 0.00595 0.00565 0.00616 0.00070 -0.00002 0.00018 Si3 0.00512 0.00586 0.00629 0.00109 0.00030 0.00041 Si4 0.00622 0.00545 0.00634 0.00123 0.00008 0.00016 Si5 0.00617 0.00619 0.00807 0.00185 0.00092 0.00052 O1 0.01700 0.00930 0.00850 -0.00170 0.00200 0.00140 O2 0.00890 0.01000 0.00820 0.00360 -0.00070 0.00010 O3 0.01160 0.00570 0.01240 0.00080 -0.00280 0.00000 O4 0.00820 0.00850 0.00810 0.00220 -0.00100 0.00090 O5 0.00980 0.01000 0.00820 0.00140 0.00140 -0.00190 O6 0.00700 0.00940 0.00870 0.00030 0.00120 0.00200 O7 0.00760 0.00770 0.01200 0.00270 0.00120 -0.00080 O8 0.00810 0.01000 0.00770 0.00230 -0.00060 0.00130 O9 0.00920 0.00510 0.01010 0.00050 -0.00110 -0.00020 O10 0.00780 0.00920 0.00890 0.00270 -0.00040 0.00180 O11 0.01240 0.00890 0.00850 0.00070 0.00240 -0.00160 O12 0.00660 0.01010 0.00980 0.00190 0.00140 0.00290 O13 0.00890 0.01000 0.01400 0.00400 0.00310 0.00100 O14 0.00970 0.00910 0.01040 0.00070 -0.00230 0.00220 O15 0.01050 0.00740 0.01420 0.00200 0.00010 -0.00300