data_global _chemical_name_mineral 'Staurolite' loop_ _publ_author_name 'Alexander V D' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 610 _journal_page_last 619 _publ_section_title ; Iron distribution in staurolite at room and low temperatures sample at room temperature ; _database_code_amcsd 0001245 _chemical_formula_sum 'Fe.581 Mg.233 Zn.163 Ti.022 Al4.499 Si1.804 Mn.02 O12 H' _cell_length_a 7.865 _cell_length_b 16.580 _cell_length_c 5.668 _cell_angle_alpha 90 _cell_angle_beta 90.38 _cell_angle_gamma 90 _cell_volume 739.101 _exptl_crystal_density_diffrn 3.738 _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 Fe 0.38970 0.00000 0.24710 0.53500 ? Mg 0.38970 0.00000 0.24710 0.23300 ? Zn 0.38970 0.00000 0.24710 0.16300 ? Ti 0.38970 0.00000 0.24710 0.02200 ? Al 0.38970 0.00000 0.24710 0.01800 ? Si 0.13420 0.16620 0.24820 0.90200 ? Al 0.13420 0.16620 0.24820 0.09800 ? Al1A 0.50000 0.17510 0.00000 0.95000 ? Al1B 0.50000 0.17490 0.50000 0.96000 ? Al2 0.26280 0.41040 0.25180 0.97000 ? Al3A 0.00000 0.00000 0.00000 0.57200 ? Fe3A 0.00000 0.00000 0.00000 0.04800 ? Al3B 0.00000 0.00000 0.50000 0.29800 ? Fe3B 0.00000 0.00000 0.50000 0.02300 ? Mn1 0.50000 0.00000 0.00000 0.02500 0.00190 Fe1 0.50000 0.00000 0.00000 0.01500 0.00190 Mn2 0.50000 0.00000 0.50000 0.01500 0.01750 Fe2 0.50000 0.00000 0.50000 0.00500 0.01750 O1A 0.23280 0.00000 0.96280 1.00000 ? O-H1B 0.23580 0.00000 0.53390 1.00000 ? O2A 0.25580 0.16140 0.01520 1.00000 ? O2B 0.25450 0.16100 0.48350 1.00000 ? O3 0.00150 0.08890 0.24470 1.00000 ? O4 0.02180 0.24930 0.24930 1.00000 ? O5 0.52700 0.09960 0.24950 1.00000 ? 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 Fe 0.01500 0.00650 0.01640 0.00000 -0.00030 0.00000 Mg 0.01500 0.00650 0.01640 0.00000 -0.00030 0.00000 Zn 0.01500 0.00650 0.01640 0.00000 -0.00030 0.00000 Ti 0.01500 0.00650 0.01640 0.00000 -0.00030 0.00000 Al 0.01500 0.00650 0.01640 0.00000 -0.00030 0.00000 Si 0.00400 0.00630 0.00400 0.00000 0.00000 -0.00010 Al 0.00400 0.00630 0.00400 0.00000 0.00000 -0.00010 Al1A 0.00290 0.00480 0.00090 0.00000 -0.00020 0.00000 Al1B 0.00380 0.00580 0.00180 0.00000 0.00060 0.00000 Al2 0.00390 0.00600 0.00520 -0.00020 -0.00010 0.00010 Al3A 0.00780 0.00860 0.00880 0.00000 0.00260 0.00000 Fe3A 0.00780 0.00860 0.00880 0.00000 0.00260 0.00000 Al3B 0.00520 0.00650 0.00810 0.00000 -0.00310 0.00000 Fe3B 0.00520 0.00650 0.00810 0.00000 -0.00310 0.00000 O1A 0.01260 0.00800 0.00750 0.00000 0.00160 0.00000 O-H1B 0.01530 0.00890 0.00830 0.00000 0.00020 0.00000 O2A 0.00710 0.00870 0.00610 0.00030 -0.00020 -0.00050 O2B 0.00790 0.00880 0.00560 -0.00030 0.00040 0.00090 O3 0.00630 0.01000 0.01190 0.00030 0.00000 -0.00040 O4 0.00720 0.00830 0.00590 0.00070 -0.00010 0.00030 O5 0.00490 0.00900 0.00460 -0.00110 -0.00010 0.00000