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: 117189/21 ; _database_code_amcsd 0005312 _chemical_compound_source 'Stratford, North Carolina, USA' _chemical_formula_sum 'O12 Si1.92 Al4.415 Fe.582 Zn.35 Li.015 Mg.195' _cell_length_a 7.8683 _cell_length_b 16.6094 _cell_length_c 5.6593 _cell_angle_alpha 90 _cell_angle_beta 90.271 _cell_angle_gamma 90 _cell_volume 739.593 _exptl_crystal_density_diffrn 3.820 _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 0.23327 0.00000 0.96243 1.00000 ? O2 0.23662 0.00000 0.53121 1.00000 ? O3 0.25585 0.16156 0.01517 1.00000 ? O4 0.25425 0.16124 0.48360 1.00000 ? O5 0.00123 0.08898 0.24343 1.00000 ? O6 0.02151 0.24942 0.24923 1.00000 ? O7 0.52654 0.09964 0.24949 1.00000 ? Si1 0.13408 0.16612 0.24795 0.96000 ? Al1 0.13408 0.16612 0.24795 0.04000 ? Fe1 0.38959 0.00000 0.24539 0.52000 ? Zn1 0.38959 0.00000 0.24539 0.35000 ? Li1 0.38959 0.00000 0.24539 0.01500 ? Mg1 0.38959 0.00000 0.24539 0.07500 ? Al3 0.50000 0.17497 0.00000 0.96000 ? Mg3 0.50000 0.17497 0.00000 0.03000 ? Fe3 0.50000 0.17497 0.00000 0.01000 ? Al4 0.50000 0.17498 0.50000 0.96000 ? Mg4 0.50000 0.17498 0.50000 0.03000 ? Fe4 0.50000 0.17498 0.50000 0.01000 ? Al5 0.26307 0.41056 0.25239 0.97000 ? Mg5 0.26307 0.41056 0.25239 0.02000 ? Fe5 0.26307 0.41056 0.25239 0.01000 ? Al6 0.00000 0.00000 0.00000 0.66000 ? Mg6 0.00000 0.00000 0.00000 0.02500 ? Al7 0.00000 0.00000 0.50000 0.29000 ? Mg7 0.00000 0.00000 0.50000 0.01500 ? Fe8 0.50000 0.00000 0.00000 0.04000 0.01245 Fe9 0.50000 0.00000 0.50000 0.00500 0.00380 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 0.00941 0.00419 0.00990 0.00000 0.00135 0.00000 O2 0.01098 0.00559 0.00974 0.00000 -0.00068 0.00000 O3 0.00533 0.00559 0.00552 -0.00132 0.00045 0.00000 O4 0.00627 0.00559 0.00503 0.00066 -0.00068 0.00000 O5 0.00439 0.00699 0.01233 0.00000 -0.00023 -0.00048 O6 0.00627 0.00419 0.00568 0.00066 -0.00023 0.00095 O7 0.00470 0.00559 0.00584 0.00000 -0.00045 0.00000 Si1 0.00345 0.00419 0.00438 0.00000 -0.00023 0.00000 Al1 0.00345 0.00419 0.00438 0.00000 -0.00023 0.00000 Fe1 0.01474 0.00699 0.01882 0.00000 -0.00113 0.00000 Zn1 0.01474 0.00699 0.01882 0.00000 -0.00113 0.00000 Li1 0.01474 0.00699 0.01882 -0.00331 0.00000 0.00000 Mg1 0.01474 0.00699 0.01882 -0.00331 0.00000 0.00000 Al3 0.00502 0.00559 0.00438 0.00000 -0.00023 0.00000 Mg3 0.00502 0.00559 0.00438 0.00000 -0.00023 0.00000 Fe3 0.00502 0.00559 0.00438 0.00000 -0.00023 0.00000 Al4 0.00470 0.00559 0.00406 0.00000 0.00000 0.00000 Mg4 0.00470 0.00559 0.00406 0.00000 0.00000 0.00000 Fe4 0.00470 0.00559 0.00406 0.00000 0.00000 0.00000 Al5 0.00502 0.00699 0.00746 0.00000 -0.00023 0.00000 Mg5 0.00502 0.00699 0.00746 0.00000 -0.00023 0.00000 Fe5 0.00502 0.00699 0.00746 0.00000 -0.00023 0.00000 Al6 0.00439 0.00559 0.00730 0.00000 0.00226 0.00000 Mg6 0.00439 0.00559 0.00730 0.00000 0.00226 0.00000 Al7 0.00376 0.00559 0.00763 0.00000 -0.00248 0.00000 Mg7 0.00376 0.00559 0.00763 0.00000 -0.00248 0.00000