data_global _chemical_name_mineral 'Staurolite' loop_ _publ_author_name 'Smith J V' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 1139 _journal_page_last 1155 _publ_section_title ; The crystal structure of staurolite ; _database_code_amcsd 0000181 _chemical_formula_sum 'Fe.741 Al4.374 Ti.037 Si1.856 Mg.196 Mn.019 O12' _cell_length_a 7.8713 _cell_length_b 16.6204 _cell_length_c 5.6560 _cell_angle_alpha 90 _cell_angle_beta 90.0 _cell_angle_gamma 90 _cell_volume 739.941 _exptl_crystal_density_diffrn 3.690 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Fe 0.39281 0.00000 0.24815 0.58600 0.01279 Al 0.39281 0.00000 0.24815 0.29300 0.01279 Ti 0.39281 0.00000 0.24815 0.03700 0.01279 Si 0.13414 0.16612 0.24902 0.92800 0.00317 Al 0.13414 0.16612 0.24902 0.06300 0.00317 Al1A 0.50000 0.17511 0.00000 0.92600 0.00367 Mg1A 0.50000 0.17511 0.00000 0.04900 0.00367 Al1B 0.50000 0.17477 0.50000 0.92900 0.00393 Mg1B 0.50000 0.17477 0.50000 0.04900 0.00393 Al2 0.26356 0.41042 0.25122 0.93300 0.00456 Mg2 0.26356 0.41042 0.25122 0.04900 0.00456 Al3A 0.00000 0.00000 0.00000 0.27800 0.00545 Fe3A 0.00000 0.00000 0.00000 0.13700 0.00545 Al3B 0.00000 0.00000 0.50000 0.18900 0.00519 Fe3B 0.00000 0.00000 0.50000 0.09300 0.00519 Fe1 0.50000 0.00000 0.00000 0.05400 0.00507 Mn1 0.50000 0.00000 0.00000 0.02600 0.00507 Fe2 0.50000 0.00000 0.50000 0.02600 0.00507 Mn2 0.50000 0.00000 0.50000 0.01200 0.00507 O1A 0.23274 0.00000 0.96313 1.00000 0.00861 O1B 0.23438 0.00000 0.53428 1.00000 0.00874 O2A 0.25569 0.16153 0.01527 1.00000 0.00621 O2B 0.25519 0.16127 0.48391 1.00000 0.00621 O3 0.00143 0.08917 0.24702 1.00000 0.00747 O4 0.02156 0.24925 0.24925 1.00000 0.00570 O5 0.52741 0.10004 0.24944 1.00000 0.00532