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: MAR/21 ; _database_code_amcsd 0005337 _chemical_compound_source 'Ticino River, Italy' _chemical_formula_sum 'O12 Si1.934 Al4.453 Fe.842 Mg.174 Zn.01 Li.053 H.75' _cell_length_a 7.8630 _cell_length_b 16.6189 _cell_length_c 5.6581 _cell_angle_alpha 90 _cell_angle_beta 90.286 _cell_angle_gamma 90 _cell_volume 739.360 _exptl_crystal_density_diffrn 3.769 _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 O1 0.23225 0.00000 0.96201 1.00000 ? O2 0.23727 0.00000 0.53239 1.00000 ? O3 0.25595 0.16154 0.01474 1.00000 ? O4 0.25403 0.16109 0.48371 1.00000 ? O5 0.00171 0.08882 0.24190 1.00000 ? O6 0.02130 0.24915 0.24190 1.00000 ? O7 0.52695 0.10027 0.24909 1.00000 ? Si1 0.13415 0.16600 0.24742 0.96700 ? Al1 0.13415 0.16600 0.24742 0.03300 ? Fe1 0.39176 0.00000 0.24621 0.68300 ? Mg1 0.39176 0.00000 0.24621 0.10000 ? Zn1 0.39176 0.00000 0.24621 0.01000 ? Li1 0.39176 0.00000 0.24621 0.05300 ? Al2 0.39176 0.00000 0.24621 0.09500 ? Al3 0.50000 0.17533 0.00000 0.95500 ? Mg3 0.50000 0.17533 0.00000 0.02100 ? Fe2 0.50000 0.17533 0.00000 0.02400 ? Al4 0.50000 0.17507 0.50000 0.95500 ? Mg4 0.50000 0.17507 0.50000 0.02100 ? Fe3 0.50000 0.17507 0.50000 0.02400 ? Al5 0.26323 0.41069 0.25292 0.96100 ? Mg5 0.26323 0.41069 0.25292 0.00600 ? Fe4 0.26323 0.41069 0.25292 0.03300 ? Al6 0.00000 0.00000 0.00000 0.67000 ? Mg6 0.00000 0.00000 0.00000 0.03000 ? Fe5 0.00000 0.00000 0.00000 0.01500 ? Al7 0.00000 0.00000 0.50000 0.25000 ? Mg7 0.00000 0.00000 0.50000 0.01000 ? Fe6 0.00000 0.00000 0.50000 0.00500 ? Fe7 0.50000 0.00000 0.00000 0.06000 0.00927 Fe8 0.50000 0.00000 0.50000 0.01000 0.00707 H1 0.12500 0.00000 0.45000 0.75000 0.04255 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 0.00877 0.00420 0.01006 0.00000 0.00225 0.00000 O2 0.01159 0.00560 0.01054 0.00000 -0.00068 0.00000 O3 0.00407 0.00560 0.00584 -0.00132 0.00045 -0.00048 O4 0.00501 0.00560 0.00568 0.00132 -0.00068 0.00000 O5 0.00407 0.00560 0.01216 0.00000 -0.00023 -0.00048 O6 0.00564 0.00420 0.00600 0.00066 -0.00045 0.00095 O7 0.00407 0.00560 0.00633 0.00066 -0.00045 -0.00048 Si1 0.00313 0.00280 0.00454 0.00000 -0.00023 0.00000 Al1 0.00313 0.00280 0.00454 0.00000 -0.00023 0.00000 Fe1 0.01879 0.00560 0.01768 0.00000 -0.00135 0.00000 Mg1 0.01879 0.00560 0.01768 0.00000 -0.00135 0.00000 Zn1 0.01879 0.00560 0.01768 0.00000 -0.00135 0.00000 Li1 0.01879 0.00560 0.01768 0.00000 -0.00135 0.00000 Al2 0.01879 0.00560 0.01768 0.00000 -0.00135 0.00000 Al3 0.00501 0.00560 0.00519 0.00000 -0.00023 0.00000 Mg3 0.00501 0.00560 0.00519 0.00000 -0.00023 0.00000 Fe2 0.00501 0.00560 0.00519 0.00000 -0.00023 0.00000 Al4 0.00532 0.00560 0.00487 0.00000 0.00000 0.00000 Mg4 0.00532 0.00560 0.00487 0.00000 0.00000 0.00000 Fe3 0.00532 0.00560 0.00487 0.00000 0.00000 0.00000 Al5 0.00470 0.00560 0.00795 0.00000 -0.00023 0.00000 Mg5 0.00470 0.00560 0.00795 0.00000 -0.00023 0.00000 Fe4 0.00470 0.00560 0.00795 0.00000 -0.00023 0.00000 Al6 0.00532 0.00420 0.00762 0.00000 0.00225 0.00000 Mg6 0.00532 0.00420 0.00762 0.00000 0.00225 0.00000 Fe5 0.00532 0.00420 0.00762 0.00000 0.00225 0.00000 Al7 0.00313 0.00560 0.00762 0.00000 -0.00428 0.00000 Mg7 0.00313 0.00560 0.00762 0.00000 -0.00428 0.00000 Fe6 0.00313 0.00560 0.00762 0.00000 -0.00428 0.00000