data_global _chemical_name_mineral 'Staurolite' loop_ _publ_author_name 'Hawthorne F C' 'Ungaretti L' 'Oberti R' 'Caucia F' 'Callegari A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 31 _journal_year 1993 _journal_page_first 551 _journal_page_last 582 _publ_section_title ; The crystal chemistry of staurolite. I. Crystal structure and site populations Sample Code: 71-62R/1 ; _database_code_amcsd 0005300 _chemical_compound_source 'Black Mountains, New Hampshire, USA' _chemical_formula_sum 'O12 Si1.91 Al4.53 Fe.767 Li.1 Mg.05' _cell_length_a 7.8628 _cell_length_b 16.6128 _cell_length_c 5.65004 _cell_angle_alpha 90. _cell_angle_beta 90.093 _cell_angle_gamma 90 _cell_volume 738.025 _exptl_crystal_density_diffrn 3.714 _symmetry_space_group_name_H-M 'C 2/m' 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 O1 0.23317 0.00000 0.96432 1.00000 ? O2 0.23451 0.00000 0.53428 1.00000 ? O3 0.25543 0.16175 0.01485 1.00000 ? O4 0.25527 0.16144 0.48415 1.00000 ? O5 0.00230 0.08919 0.24739 1.00000 ? O6 0.02108 0.24953 0.25014 1.00000 ? O7 0.52791 0.10009 0.24957 1.00000 ? Si1 0.13425 0.16631 0.24921 0.95500 ? Al1 0.13425 0.16631 0.24921 0.04500 ? Fe1 0.39579 0.00000 0.24935 0.58000 ? Li1 0.39579 0.00000 0.24935 0.10000 ? Al2 0.39579 0.00000 0.24935 0.08000 ? Mg1 0.39579 0.00000 0.24935 0.04000 ? Al3 0.50000 0.17488 0.00000 0.98500 ? Fe2 0.50000 0.17488 0.00000 0.01500 ? Al4 0.50000 0.17447 0.50000 0.98500 ? Fe3 0.50000 0.17447 0.50000 0.01500 ? Al5 0.26458 0.41003 0.25092 0.97500 ? Fe4 0.26458 0.41003 0.25092 0.02500 ? Al6 0.00000 0.00000 0.00000 0.53000 ? Mg2 0.00000 0.00000 0.00000 0.01200 ? Al7 0.00000 0.00000 0.50000 0.35000 ? Mg3 0.00000 0.00000 0.50000 0.00800 ? Fe5 0.50000 0.00000 0.00000 0.14000 0.00887 Fe6 0.50000 0.00000 0.50000 0.07500 0.00861 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 O1 0.00846 0.00419 0.00938 0.00000 0.00248 0.00000 O2 0.00908 0.00419 0.00906 0.00000 -0.00203 0.00000 O3 0.00470 0.00559 0.00550 -0.00199 0.00045 -0.00048 O4 0.00470 0.00559 0.00566 0.00132 -0.00023 0.00000 O5 0.00376 0.00699 0.01245 0.00000 0.00000 -0.00048 O6 0.00564 0.00419 0.00404 0.00000 0.00023 0.00048 O7 0.00470 0.00419 0.00469 0.00000 0.00023 0.00000 Si1 0.00313 0.00280 0.00388 0.00000 0.00000 0.00000 Al1 0.00313 0.00280 0.00388 0.00000 0.00000 0.00000 Fe1 0.01503 0.00559 0.02199 0.00000 0.00068 0.00000 Li1 0.01503 0.00559 0.02199 0.00000 0.00068 0.00000 Al2 0.01503 0.00559 0.02199 0.00000 0.00068 0.00000 Mg1 0.01503 0.00559 0.02199 0.00000 0.00068 0.00000 Al3 0.00470 0.00559 0.00437 0.00000 -0.00023 0.00000 Fe2 0.00470 0.00559 0.00437 0.00000 -0.00023 0.00000 Al4 0.00532 0.00559 0.00420 0.00000 0.00045 0.00000 Fe3 0.00532 0.00559 0.00420 0.00000 0.00045 0.00000 Al5 0.00532 0.00559 0.00712 0.00066 0.00000 0.00000 Fe4 0.00532 0.00559 0.00712 0.00066 0.00000 0.00000 Al6 0.00532 0.00559 0.00582 0.00000 0.00248 0.00000 Mg2 0.00532 0.00559 0.00582 0.00000 0.00248 0.00000 Al7 0.00532 0.00559 0.00404 0.00000 -0.00315 0.00000 Mg3 0.00532 0.00559 0.00404 0.00000 -0.00315 0.00000