data_global _chemical_name_mineral 'Macfallite' loop_ _publ_author_name 'Moore P B' 'Shen J' 'Araki T' _journal_name_full 'American Mineralogist' _journal_volume 70 _journal_year 1985 _journal_page_first 171 _journal_page_last 181 _publ_section_title ; Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of ruizite, macfallite and orientite ; _database_code_amcsd 0000966 _chemical_compound_source 'Lake Manganese, Copper Harbor, Keweenaw County, Michigan, USA' _chemical_formula_sum 'Mn2.61 Al.39 Ca2 Si3 O14 H3' _cell_length_a 10.235 _cell_length_b 6.086 _cell_length_c 8.970 _cell_angle_alpha 90 _cell_angle_beta 110.75 _cell_angle_gamma 90 _cell_volume 522.500 _exptl_crystal_density_diffrn 3.466 _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 Mn1 0.00000 0.00000 0.00000 0.61000 0.02280 Al 0.00000 0.00000 0.00000 0.39000 0.02280 Mn2 0.50000 0.00000 0.00000 1.00000 0.02989 Mn3 0.00000 0.00000 0.50000 1.00000 0.02900 Ca1 0.68170 0.25000 0.79540 1.00000 0.03610 Ca2 0.31280 0.25000 0.66870 1.00000 0.03711 Si1 0.81070 0.25000 0.19050 1.00000 0.02267 O1 0.65190 0.25000 0.05600 1.00000 0.02508 O2 0.90450 0.25000 0.07780 1.00000 0.03331 O3 0.83870 0.03320 0.30600 1.00000 0.02850 Si2 0.19560 0.25000 0.29290 1.00000 0.02229 O4 0.12340 0.25000 0.42790 1.00000 0.02748 O5 0.36480 0.25000 0.39860 1.00000 0.02660 O6 0.16350 0.02850 0.18580 1.00000 0.02799 Si3 0.50290 0.25000 0.33770 1.00000 0.02305 O7 0.63940 0.25000 0.50730 1.00000 0.02520 O8 0.50100 0.02190 0.24260 1.00000 0.02647 O-H9 0.37950 0.25000 0.93940 1.00000 0.02786 O-H10 0.93240 0.25000 0.58600 1.00000 0.02736 O-H11 0.06490 0.25000 0.90360 1.00000 0.03242 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 Mn1 0.00370 0.01780 0.00460 0.00000 0.00100 -0.00010 Al 0.00370 0.01780 0.00460 0.00000 0.00100 -0.00010 Mn2 0.00520 0.02330 0.00590 -0.00020 0.00170 0.00040 Mn3 0.00530 0.02120 0.00610 -0.00020 0.00160 0.00010 Ca1 0.00640 0.02360 0.00990 0.00000 0.00310 0.00000 Ca2 0.00600 0.02650 0.00860 0.00000 0.00150 0.00000 Si1 0.00310 0.02050 0.00400 0.00000 0.00100 0.00000 O1 0.00300 0.02210 0.00550 0.00000 0.00130 0.00000 O2 0.00370 0.03660 0.00430 0.00000 0.00170 0.00000 O3 0.00370 0.02300 0.00650 0.00050 0.00120 -0.00090 Si2 0.00360 0.01830 0.00450 0.00000 0.00150 0.00000 O4 0.00410 0.02670 0.00420 0.00000 0.00200 0.00000 O5 0.00340 0.02490 0.00420 0.00000 0.00070 0.00000 O6 0.00440 0.02290 0.00570 0.00000 0.00160 -0.00080 Si3 0.00420 0.01860 0.00440 0.00000 0.00190 0.00000 O7 0.00260 0.02200 0.00600 0.00000 0.00110 0.00000 O8 0.00490 0.02060 0.00540 -0.00090 0.00210 -0.00090 O-H9 0.00560 0.02190 0.00510 0.00000 0.00240 0.00000 O-H10 0.00420 0.02380 0.00410 0.00000 0.00050 0.00000 O-H11 0.00470 0.03020 0.00360 0.00000 -0.00030 0.00000