data_global _chemical_name_mineral 'Staurolite' loop_ _publ_author_name 'Caucia F' 'Callegari A' 'Oberti R' 'Ungaretti L' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 477 _journal_page_last 489 _publ_section_title ; Structural aspects of oxidation-dehydrogenation in staurolite Sample: T = 500 C, 5 h heating ; _database_code_amcsd 0005372 _chemical_formula_sum 'Si1.9 Al4.9 Fe.85 Mg.18 Zn.01 O9' _cell_length_a 7.866 _cell_length_b 16.621 _cell_length_c 5.658 _cell_angle_alpha 90 _cell_angle_beta 90.15 _cell_angle_gamma 90 _cell_volume 739.729 _exptl_crystal_density_diffrn 3.431 _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 SiT1 0.13412 0.16610 0.24881 0.95000 0.00393 AlT1 0.13412 0.16610 0.24881 0.05000 0.00393 FeT2 0.39153 0.00000 0.24839 0.64000 0.01456 AlT2 0.39153 0.00000 0.24839 0.14000 0.01456 MgT2 0.39153 0.00000 0.24839 0.09000 0.01456 ZnT2 0.39153 0.00000 0.24839 0.01000 0.01456 AlT3 0.13363 0.00000 0.25193 0.03000 0.00494 FeT3 0.13363 0.00000 0.25193 0.01000 0.00494 AlM1A 0.50000 0.17520 0.00000 0.97000 0.00443 MgM1A 0.50000 0.17520 0.00000 0.02000 0.00443 FeM1A 0.50000 0.17520 0.00000 0.01000 0.00443 AlM1B 0.50000 0.17507 0.50000 0.97000 0.00494 MgM1B 0.50000 0.17507 0.50000 0.02000 0.00494 FeM1B 0.50000 0.17507 0.50000 0.01000 0.00494 FeM2 0.26338 0.41702 0.25133 0.04000 0.00621 AlM2 0.26338 0.41702 0.25133 0.96000 0.00621 AlM3A 0.00000 0.00000 0.00000 0.77000 0.00633 MgM3A 0.00000 0.00000 0.00000 0.04000 0.00633 FeM3A 0.00000 0.00000 0.00000 0.06000 0.00633 AlM3B 0.00000 0.00000 0.50000 0.77000 0.00545 MgM3B 0.00000 0.00000 0.50000 0.04000 0.00545 FeM3B 0.00000 0.00000 0.50000 0.06000 0.00545 FeM4A 0.50000 0.00000 0.00000 0.04000 0.01077 MgM4A 0.50000 0.00000 0.00000 0.01000 0.01077 FeM4B 0.50000 0.00000 0.50000 0.04000 0.01115 MgM4B 0.50000 0.00000 0.50000 0.01000 0.01115 O1A 0.23396 0.00000 0.96357 0.50000 0.00861 O1B 0.23602 0.00000 0.53370 0.50000 0.00925 O2A 0.25536 0.16157 0.01501 0.50000 0.00545 O2B 0.25440 0.16130 0.48344 0.50000 0.00583 O3 0.00187 0.08916 0.24666 1.00000 0.00836 O4 0.02169 0.24925 0.24970 1.00000 0.00532 O5 0.52714 0.10039 0.24964 1.00000 0.00519