data_global _chemical_name_mineral 'Macfallite' loop_ _publ_author_name 'Nagashima M' 'Rahmoun N S' 'Alekseev E V' 'Geiger C A' 'Armbruster T' 'Akasaka M' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 1851 _journal_page_last 1857 _publ_section_title ; Crystal chemistry of macfallite: Relationships to sursassite and pumpellyite ; _database_code_amcsd 0004767 _chemical_compound_source 'Manganese Lake, Copper Harbor, Keweenaw County, Michigan' _chemical_formula_sum 'Ca2 Mn2.511 Al.27 Mg.09 Cu.03 V.009 Si3 O14 H3' _cell_length_a 8.959 _cell_length_b 6.072 _cell_length_c 10.218 _cell_angle_alpha 90 _cell_angle_beta 110.75 _cell_angle_gamma 90 _cell_volume 519.794 _exptl_crystal_density_diffrn 3.458 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+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 0.16700 0.25000 0.31340 1.00000 0.00950 Ca2 0.29490 0.25000 0.68130 1.00000 0.00960 MnMn1 0.50000 0.00000 0.50000 0.83700 0.00750 AlMn1 0.50000 0.00000 0.50000 0.09000 0.00750 MgMn1 0.50000 0.00000 0.50000 0.03000 0.00750 CuMn1 0.50000 0.00000 0.50000 0.01000 0.00750 VMn1 0.50000 0.00000 0.50000 0.00300 0.00750 MnMn2 0.50000 0.00000 0.00000 0.83700 0.00570 AlMn2 0.50000 0.00000 0.00000 0.09000 0.00570 MgMn2 0.50000 0.00000 0.00000 0.03000 0.00570 CuMn2 0.50000 0.00000 0.00000 0.01000 0.00570 VMn2 0.50000 0.00000 0.00000 0.00300 0.00570 MnMn3 0.00000 0.50000 0.00000 0.83700 0.00710 AlMn3 0.00000 0.50000 0.00000 0.09000 0.00710 MgMn3 0.00000 0.50000 0.00000 0.03000 0.00710 CuMn3 0.00000 0.50000 0.00000 0.01000 0.00710 VMn3 0.00000 0.50000 0.00000 0.00300 0.00710 Si1 0.30800 0.75000 0.18910 1.00000 0.00870 Si2 0.20740 0.75000 0.80400 1.00000 0.00780 Si3 0.16300 0.75000 0.49820 1.00000 0.00710 O1 0.25850 0.52120 0.49880 1.00000 0.00940 O2 0.19370 0.53400 0.16220 1.00000 0.01060 O3 0.31530 0.52890 0.83580 1.00000 0.00990 O4 0.42130 0.75000 0.09290 1.00000 0.01740 O5 0.44440 0.75000 0.34850 1.00000 0.01120 O6 0.08660 0.25000 0.93480 1.00000 0.01010 O7 0.43950 0.25000 0.38060 1.00000 0.01150 O8 0.07260 0.75000 0.87610 1.00000 0.01060 O9 0.09990 0.75000 0.63260 1.00000 0.00990 O10 -0.00710 0.75000 0.36100 1.00000 0.01200 O11 0.39830 0.25000 0.06310 1.00000 0.01680 H6 0.20320 0.25000 0.97800 1.00000 0.05000 H10 -0.00200 0.75000 0.26660 1.00000 0.05000 H11 0.40500 0.25000 0.16090 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 0.00760 0.01160 0.00840 0.00000 0.00180 0.00000 Ca2 0.01190 0.01050 0.00810 0.00000 0.00570 0.00000 MnMn1 0.00610 0.01020 0.00660 0.00020 0.00270 -0.00020 AlMn1 0.00610 0.01020 0.00660 0.00020 0.00270 -0.00020 MgMn1 0.00610 0.01020 0.00660 0.00020 0.00270 -0.00020 CuMn1 0.00610 0.01020 0.00660 0.00020 0.00270 -0.00020 VMn1 0.00610 0.01020 0.00660 0.00020 0.00270 -0.00020 MnMn2 0.00470 0.00700 0.00620 0.00050 0.00290 0.00070 AlMn2 0.00470 0.00700 0.00620 0.00050 0.00290 0.00070 MgMn2 0.00470 0.00700 0.00620 0.00050 0.00290 0.00070 CuMn2 0.00470 0.00700 0.00620 0.00050 0.00290 0.00070 VMn2 0.00470 0.00700 0.00620 0.00050 0.00290 0.00070 MnMn3 0.00480 0.00870 0.00780 -0.00050 0.00220 -0.00070 AlMn3 0.00480 0.00870 0.00780 -0.00050 0.00220 -0.00070 MgMn3 0.00480 0.00870 0.00780 -0.00050 0.00220 -0.00070 CuMn3 0.00480 0.00870 0.00780 -0.00050 0.00220 -0.00070 VMn3 0.00480 0.00870 0.00780 -0.00050 0.00220 -0.00070 Si1 0.00560 0.01130 0.00980 0.00000 0.00350 0.00000 Si2 0.00520 0.01040 0.00870 0.00000 0.00340 0.00000 Si3 0.00810 0.00740 0.00690 0.00000 0.00400 0.00000 O1 0.01060 0.00900 0.01060 0.00000 0.00640 -0.00200 O2 0.00870 0.01300 0.00870 0.00100 0.00100 -0.00100 O3 0.00800 0.01200 0.00800 0.00200 0.00110 0.00000 O4 0.00600 0.03300 0.01300 0.00000 0.00400 0.00000 O5 0.00700 0.01200 0.01400 0.00000 0.00300 0.00000 O6 0.01100 0.00800 0.01400 0.00000 0.00700 0.00000 O7 0.00600 0.01400 0.01500 0.00000 0.00300 0.00000 O8 0.00700 0.01500 0.01300 0.00000 0.00600 0.00000 O9 0.00800 0.01400 0.00900 0.00000 0.00500 0.00000 O10 0.01200 0.02100 0.00300 0.00000 0.00400 0.00000 O11 0.00700 0.02500 0.01900 0.00000 0.00600 0.00000