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: 6-3/1 ; _database_code_amcsd 0005314 _chemical_compound_source 'East Winthrop, Maine, USA' _chemical_formula_sum 'O12 Si1.946 Al4.491 Fe.71 Li.255 Mg.082' _cell_length_a 7.8707 _cell_length_b 16.5875 _cell_length_c 5.6551 _cell_angle_alpha 90 _cell_angle_beta 90.025 _cell_angle_gamma 90 _cell_volume 738.303 _exptl_crystal_density_diffrn 3.700 _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 O1 0.23394 0.00000 0.96563 1.00000 O2 0.23425 0.00000 0.53359 1.00000 O3 0.25492 0.16147 0.01551 1.00000 O4 0.25456 0.16145 0.48424 1.00000 O5 0.00197 0.08862 0.24930 1.00000 O6 0.02112 0.24929 0.24984 1.00000 O7 0.52715 0.10021 0.25003 1.00000 Si1 0.13425 0.16612 0.24987 0.97300 Al1 0.13425 0.16612 0.24987 0.02700 Fe1 0.39265 0.00000 0.24961 0.63000 Al2 0.39265 0.00000 0.24961 0.06000 Li1 0.39265 0.00000 0.24961 0.25500 Mg1 0.39265 0.00000 0.24961 0.05500 Al3 0.50000 0.17464 0.00000 0.97500 Mg3 0.50000 0.17464 0.00000 0.01000 Fe3 0.50000 0.17464 0.00000 0.01500 Al4 0.50000 0.17464 0.50000 0.97500 Mg4 0.50000 0.17464 0.50000 0.01000 Fe4 0.50000 0.17464 0.50000 0.01500 Al5 0.26228 0.41070 0.25017 0.98000 Fe5 0.26228 0.41070 0.25017 0.02000 Al6 0.00000 0.00000 0.00000 0.48500 Mg6 0.00000 0.00000 0.00000 0.01000 Fe6 0.00000 0.00000 0.00000 0.01000 Al7 0.00000 0.00000 0.50000 0.45000 Fe7 0.00000 0.00000 0.50000 0.01000 Mg7 0.00000 0.00000 0.50000 0.00500 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 0.00910 0.00418 0.01069 0.00000 0.00406 0.00000 O2 0.00879 0.00418 0.01069 0.00000 -0.00406 0.00000 O3 0.00408 0.00558 0.00583 -0.00198 0.00023 -0.00048 O4 0.00439 0.00558 0.00567 0.00132 -0.00045 0.00000 O5 0.00439 0.00558 0.01345 -0.00066 0.00023 -0.00095 O6 0.00534 0.00418 0.00535 0.00066 -0.00023 0.00095 O7 0.00377 0.00418 0.00470 0.00000 0.00023 0.00000 Si1 0.00314 0.00279 0.00470 0.00000 0.00000 0.00000 Al1 0.00314 0.00279 0.00470 0.00000 0.00000 0.00000 Fe1 0.01538 0.00558 0.02608 0.00000 0.00023 0.00000 Al2 0.01538 0.00558 0.02608 0.00000 0.00023 0.00000 Li1 0.01538 0.00558 0.02608 0.00000 0.00023 0.00000 Mg1 0.01538 0.00558 0.02608 0.00000 0.00023 0.00000 Al3 0.00534 0.00558 0.00421 0.00000 -0.00023 0.00000 Mg3 0.00534 0.00558 0.00421 0.00000 -0.00023 0.00000 Fe3 0.00534 0.00558 0.00421 0.00000 -0.00023 0.00000 Al4 0.00502 0.00558 0.00454 0.00000 0.00000 0.00000 Mg4 0.00502 0.00558 0.00454 0.00000 0.00000 0.00000 Fe4 0.00502 0.00558 0.00454 0.00000 0.00000 0.00000 Al5 0.00471 0.00558 0.00729 0.00000 0.00000 0.00000 Fe5 0.00471 0.00558 0.00729 0.00000 0.00000 0.00000 Al6 0.00502 0.00418 0.00567 0.00000 0.00225 0.00000 Mg6 0.00502 0.00418 0.00567 0.00000 0.00225 0.00000 Fe6 0.00502 0.00418 0.00567 0.00000 0.00225 0.00000 Al7 0.00439 0.00418 0.00486 0.00000 -0.00248 0.00000 Fe7 0.00439 0.00418 0.00486 0.00000 -0.00248 0.00000 Mg7 0.00439 0.00418 0.00486 0.00000 -0.00248 0.00000