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 low temperature (liquid N2) ; _database_code_amcsd 0001246 _chemical_formula_sum 'Al4.499 Ti.022 Zn.163 Mg.233 Fe.581 Si1.804 Mn.02 O12 H' _cell_length_a 7.871 _cell_length_b 16.587 _cell_length_c 5.661 _cell_angle_alpha 90 _cell_angle_beta 90.39 _cell_angle_gamma 90 _cell_volume 739.062 _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 Al 0.39010 0.00000 0.24720 0.01800 ? Ti 0.39010 0.00000 0.24720 0.02200 ? Zn 0.39010 0.00000 0.24720 0.16300 ? Mg 0.39010 0.00000 0.24720 0.23300 ? Fe 0.39010 0.00000 0.24720 0.53500 ? 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 0.26270 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 0.00100 Fe1 0.50000 0.00000 0.00000 0.01500 0.00100 Mn2 0.50000 0.00000 0.50000 0.01500 0.01760 Fe2 0.50000 0.00000 0.50000 0.00500 0.01760 O1A 0.23320 0.00000 0.96280 1.00000 ? O-H1B 0.23610 0.00000 0.53390 1.00000 ? O2A 0.25590 0.16140 0.01500 1.00000 ? O2B 0.25470 0.16090 0.48370 1.00000 ? O3 0.00160 0.08890 0.24460 1.00000 ? O4 0.02170 0.24920 0.24920 1.00000 ? O5 0.52700 0.09960 0.24960 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 Al 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000 Ti 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000 Zn 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000 Mg 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000 Fe 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000 Si 0.00310 0.00560 0.00310 -0.00010 0.00000 0.00000 Al 0.00310 0.00560 0.00310 -0.00010 0.00000 0.00000 Al1A 0.00170 0.00350 0.00030 0.00000 0.00000 0.00000 Al1B 0.00280 0.00440 0.00110 0.00000 0.00030 0.00000 Al2 0.00270 0.00480 0.00370 0.00000 0.00000 0.00010 Al3A 0.00790 0.00670 0.00790 0.00000 0.00230 0.00000 Fe3A 0.00790 0.00670 0.00790 0.00000 0.00230 0.00000 Al3B 0.00430 0.00460 0.00670 0.00000 -0.00210 0.00000 Fe3B 0.00430 0.00460 0.00670 0.00000 -0.00210 0.00000 O1A 0.01070 0.00690 0.00570 0.00000 0.00170 0.00000 O-H1B 0.01300 0.00780 0.00640 0.00000 0.00020 0.00000 O2A 0.00510 0.00740 0.00530 0.00050 -0.00030 0.00000 O2B 0.00600 0.00680 0.00480 -0.00020 0.00050 0.00040 O3 0.00570 0.00870 0.00970 0.00040 -0.00040 0.00000 O4 0.00560 0.00690 0.00500 0.00050 -0.00020 0.00020 O5 0.00400 0.00800 0.00330 -0.00140 -0.00040 -0.00030