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: 85DM66b ; _database_code_amcsd 0005338 _chemical_compound_source 'Dora Maira, Italy' _chemical_formula_sum 'O12 Si1.99 Al4.409 Mg.603 Zn.005 Li.235 Fe.308' _cell_length_a 7.8706 _cell_length_b 16.5411 _cell_length_c 5.6323 _cell_angle_alpha 90 _cell_angle_beta 90.007 _cell_angle_gamma 90 _cell_volume 733.260 _exptl_crystal_density_diffrn 3.629 _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 0.23339 0.00000 0.96277 1.00000 0.00940 O2 0.23640 0.00000 0.53212 1.00000 0.00783 O3 0.25566 0.16152 0.01540 1.00000 0.00439 O4 0.25422 0.16122 0.48370 1.00000 0.00426 O5 0.00165 0.08903 0.24470 1.00000 0.00689 O6 0.02168 0.24932 0.24941 1.00000 0.00465 O7 0.52718 0.09990 0.24931 1.00000 0.00464 Si1 0.13410 0.16613 0.24826 0.99500 0.00357 Al1 0.13410 0.16613 0.24826 0.00500 0.00357 Mg1 0.39184 0.00000 0.24624 0.55000 0.01548 Zn1 0.39184 0.00000 0.24624 0.00500 0.01548 Li1 0.39184 0.00000 0.24624 0.23500 0.01548 Al3 0.50000 0.17498 0.00000 0.97200 0.00466 Mg3 0.50000 0.17498 0.00000 0.01800 0.00466 Fe3 0.50000 0.17498 0.00000 0.01000 0.00466 Al4 0.50000 0.17484 0.50000 0.97200 0.00523 Mg4 0.50000 0.17484 0.50000 0.01800 0.00523 Fe4 0.50000 0.17484 0.50000 0.01000 0.00523 Al5 0.26323 0.41049 0.25193 0.98000 0.00591 Mg5 0.26323 0.41049 0.25193 0.00600 0.00591 Fe5 0.26323 0.41049 0.25193 0.01400 0.00591 Al6 0.00000 0.00000 0.00000 0.49500 0.00504 Mg6 0.00000 0.00000 0.00000 0.00500 0.00504 Al7 0.00000 0.00000 0.50000 0.49500 0.00629 Mg7 0.00000 0.00000 0.50000 0.00500 0.00629 Fe8 0.50000 0.00000 0.00000 0.26000 0.00703 Fe9 0.50000 0.00000 0.50000 0.26000 0.00959