data_global _chemical_name_mineral 'Manganbabingtonite' 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 6 ; _database_code_amcsd 0020458 _chemical_compound_source 'Iron Cap mine, Graham County, Arizona, USA' _chemical_formula_sum 'Ca2 Fe1.2 Mn.74 Mg.03 Al.03 Si5 O15 H' _cell_length_a 7.4967 _cell_length_b 11.6632 _cell_length_c 6.7014 _cell_angle_alpha 91.602 _cell_angle_beta 93.989 _cell_angle_gamma 104.574 _cell_volume 565.086 _exptl_crystal_density_diffrn 3.355 _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 0.78527 0.94188 0.14065 1.00000 0.01425 Ca2 0.23699 0.51981 0.30439 1.00000 0.01319 Fe1 0.59341 0.64493 0.06234 0.23000 0.01079 Mn1 0.59341 0.64493 0.06234 0.74000 0.01079 Mg1 0.59341 0.64493 0.06234 0.03000 0.01079 Fe2 0.04515 0.23514 0.18576 0.97000 0.00927 Al2 0.04515 0.23514 0.18576 0.03000 0.00927 Si1 0.28630 0.05405 0.34250 1.00000 0.01130 Si2 0.46026 0.31431 0.42419 1.00000 0.01001 Si3 0.80683 0.44495 0.20928 1.00000 0.00951 Si4 0.98996 0.71407 0.30967 1.00000 0.01015 Si5 0.32797 0.83740 0.10741 1.00000 0.01090 O1 0.19680 0.98930 0.53650 1.00000 0.01700 O2 0.12850 0.08020 0.18560 1.00000 0.01290 O3 0.43310 0.17216 0.43560 1.00000 0.01430 O4 0.31630 0.33850 0.24630 1.00000 0.01220 O5 0.54960 0.61950 0.36680 1.00000 0.01370 O6 0.67720 0.37120 0.37240 1.00000 0.01190 O7 0.96960 0.38420 0.15990 1.00000 0.01350 O8 0.67960 0.47290 0.02480 1.00000 0.01280 O9 0.92660 0.56918 0.33670 1.00000 0.01230 O10 0.87440 0.75640 0.12550 1.00000 0.01340 O11 0.01850 0.22100 0.47900 1.00000 0.01490 O12 0.20540 0.73710 0.24930 1.00000 0.01290 O13 0.51150 0.80260 0.05750 1.00000 0.01530 O14 0.80470 0.14120 0.08160 1.00000 0.01410 O15 0.39170 0.96820 0.22910 1.00000 0.01580 H1 0.11900 0.90780 0.52400 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 0.02050 0.01390 0.00760 0.00290 0.00170 -0.00160 Ca2 0.01310 0.01580 0.00970 0.00270 0.00020 -0.00360 Fe1 0.01250 0.01310 0.00650 0.00290 0.00079 -0.00077 Mn1 0.01250 0.01310 0.00650 0.00290 0.00079 -0.00077 Mg1 0.01250 0.01310 0.00650 0.00290 0.00079 -0.00077 Fe2 0.01160 0.01040 0.00560 0.00250 0.00010 -0.00092 Al2 0.01160 0.01040 0.00560 0.00250 0.00010 -0.00092 Si1 0.01440 0.01220 0.00660 0.00270 -0.00040 -0.00060 Si2 0.01140 0.01240 0.00590 0.00270 0.00000 -0.00070 Si3 0.01120 0.01180 0.00530 0.00260 0.00040 -0.00140 Si4 0.01280 0.01120 0.00620 0.00290 0.00030 -0.00120 Si5 0.01300 0.01240 0.00720 0.00310 0.00090 -0.00090 O1 0.02200 0.01620 0.00990 -0.00040 0.00140 0.00080 O2 0.01560 0.01600 0.00730 0.00440 0.00030 -0.00040 O3 0.01790 0.01110 0.01260 0.00290 -0.00390 -0.00010 O4 0.01500 0.01350 0.00750 0.00320 -0.00020 0.00040 O5 0.01400 0.01600 0.00970 0.00180 0.00120 -0.00240 O6 0.01190 0.01620 0.00720 0.00280 -0.00020 0.00070 O7 0.01380 0.01510 0.01160 0.00390 0.00130 -0.00270 O8 0.01420 0.01540 0.00820 0.00240 0.00130 0.00090 O9 0.01620 0.01080 0.00870 0.00190 -0.00110 -0.00210 O10 0.01530 0.01570 0.00930 0.00390 0.00140 0.00090 O11 0.02030 0.01470 0.00930 0.00360 0.00210 -0.00350 O12 0.01380 0.01560 0.00880 0.00280 0.00030 0.00060 O13 0.01670 0.01830 0.01230 0.00680 0.00280 0.00080 O14 0.01710 0.01510 0.00820 0.00120 -0.00100 -0.00100 O15 0.01750 0.01440 0.01410 0.00250 -0.00060 -0.00460