data_global _chemical_name_mineral 'Braunite' loop_ _publ_author_name 'de Villiers J P R' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 756 _journal_page_last 765 _publ_section_title ; The crystal structure of braunite II and its relation to bixbyite and braunite ; _database_code_amcsd 0000788 _chemical_compound_source 'Wessels mine, near Hotazel, South Africa' _chemical_formula_sum 'Ca (Mn11.62 Fe2.38) Si O24' _cell_length_a 9.431 _cell_length_b 9.431 _cell_length_c 37.774 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3359.761 _exptl_crystal_density_diffrn 4.837 _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 Ca 0.00000 0.25000 0.12500 1.00000 Mn1 0.00000 0.25000 -0.00918 0.83000 Fe1 0.00000 0.25000 -0.00918 0.17000 Mn2 0.20970 0.00000 0.25000 0.83000 Fe2 0.20970 0.00000 0.25000 0.17000 Mn3 0.24080 0.49080 0.12500 0.83000 Fe3 0.24080 0.49080 0.12500 0.17000 Mn4 0.03120 0.00060 0.06290 0.83000 Fe4 0.03120 0.00060 0.06290 0.17000 Mn5 -0.00960 0.00440 0.18772 0.83000 Fe5 -0.00960 0.00440 0.18772 0.17000 Si 0.00000 0.25000 0.37500 1.00000 O1 0.11970 0.17150 0.02560 1.00000 O2 0.33140 0.40100 0.03110 1.00000 O3 0.39820 0.12270 0.04120 1.00000 O4 0.11780 0.40710 0.08970 1.00000 O5 0.17010 0.11210 0.09090 1.00000 O6 0.38740 0.33610 0.10040 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 Ca 0.00440 0.00440 0.00550 -0.00030 0.00000 0.00000 Mn1 0.00740 0.01030 0.00630 0.00290 0.00000 0.00000 Fe1 0.00740 0.01030 0.00630 0.00290 0.00000 0.00000 Mn2 0.00630 0.00940 0.00740 0.00000 0.00000 0.00250 Fe2 0.00630 0.00940 0.00740 0.00000 0.00000 0.00250 Mn3 0.00730 0.00730 0.00630 0.00010 -0.00050 0.00050 Fe3 0.00730 0.00730 0.00630 0.00010 -0.00050 0.00050 Mn4 0.00570 0.00690 0.00770 0.00070 0.00050 -0.00170 Fe4 0.00570 0.00690 0.00770 0.00070 0.00050 -0.00170 Mn5 0.00460 0.00600 0.00620 -0.00060 -0.00020 -0.00020 Fe5 0.00460 0.00600 0.00620 -0.00060 -0.00020 -0.00020 Si 0.00490 0.00490 0.00570 0.00000 0.00000 0.00000 O1 0.01080 0.01060 0.00670 0.00300 -0.00110 0.00080 O2 0.00710 0.00760 0.00660 -0.00070 0.00120 0.00130 O3 0.00370 0.00970 0.01120 -0.00070 0.00190 0.00440 O4 0.00570 0.00570 0.00610 -0.00130 -0.00220 0.00280 O5 0.00670 0.00830 0.00520 0.00060 -0.00120 0.00210 O6 0.00770 0.00950 0.00640 0.00010 -0.00030 -0.00030