data_global _chemical_name_mineral 'Braunite' loop_ _publ_author_name 'de Villiers J P R' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 1098 _journal_page_last 1104 _publ_section_title ; The crystal structure of braunite with reference to its solid-solution behavior ; _database_code_amcsd 0000484 _chemical_formula_sum 'Mn6.68 Mg.13 Ca.01 Fe.18 Si O12' _cell_length_a 9.432 _cell_length_b 9.432 _cell_length_c 18.703 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1663.868 _exptl_crystal_density_diffrn 4.796 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn1 0.00000 0.25000 0.12500 0.86000 Mg1 0.00000 0.25000 0.12500 0.13000 Ca1 0.00000 0.25000 0.12500 0.01000 Mn2 0.00000 0.00000 0.00000 0.97000 Fe1 0.00000 0.00000 0.00000 0.03000 Mn3 0.03365 0.00000 0.25000 0.97000 Fe2 0.03365 0.00000 0.25000 0.03000 Mn4 0.23250 0.48250 0.12500 0.97000 Fe3 0.23250 0.48250 0.12500 0.03000 Si 0.00000 0.25000 0.37500 1.00000 O1 0.14940 0.35490 0.05440 1.00000 O2 0.14510 0.07300 0.05680 1.00000 O3 0.42190 0.13400 0.07470 1.00000 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 0.01240 0.01240 0.00760 -0.00630 0.00000 0.00000 Mg1 0.01240 0.01240 0.00760 -0.00630 0.00000 0.00000 Ca1 0.01240 0.01240 0.00760 -0.00630 0.00000 0.00000 Mn2 0.00550 0.00640 0.00480 -0.00170 -0.00080 0.00010 Fe1 0.00550 0.00640 0.00480 -0.00170 -0.00080 0.00010 Mn3 0.00520 0.00610 0.00570 0.00000 0.00000 0.00100 Fe2 0.00520 0.00610 0.00570 0.00000 0.00000 0.00100 Mn4 0.00590 0.00590 0.00470 -0.00060 0.00040 -0.00040 Fe3 0.00590 0.00590 0.00470 -0.00060 0.00040 -0.00040 Si 0.00520 0.00520 0.00520 0.00000 0.00000 0.00000 O1 0.01130 0.00820 0.00760 -0.00080 0.00060 -0.00130 O2 0.00900 0.00740 0.00660 -0.00090 -0.00070 0.00070 O3 0.01040 0.00890 0.00810 0.00060 -0.00110 -0.00140