data_global _chemical_name_mineral 'Staurolite' loop_ _publ_author_name 'Koch-Muller M' 'Kahlenberg V' 'Bubenick W' 'Gottschalk M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 10 _journal_year 1998 _journal_page_first 453 _journal_page_last 460 _publ_section_title ; Crystal-structure refinement of synthetic Fe- and Mg-staurolite by Rietveld analysis of X-ray powder-diffraction data Sample: Mg-staurolite synthesized at 25 kbar ; _database_code_amcsd 0006726 _chemical_formula_sum 'Mg.9 Al4.39 Si1.96 O12' _cell_length_a 7.8791 _cell_length_b 16.5425 _cell_length_c 5.6329 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 734.192 _exptl_crystal_density_diffrn 3.504 _symmetry_space_group_name_H-M 'C c m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,1/2+z' '1/2-x,1/2+y,1/2+z' 'x,-y,1/2-z' '1/2+x,1/2-y,1/2-z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+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 MgT2 0.38770 0.00000 0.25000 0.53000 0.01550 AlT2 0.38770 0.00000 0.25000 0.04000 0.01550 SiT1 0.13440 0.16720 0.25000 0.98000 0.00350 AlT1 0.13440 0.16720 0.25000 0.02000 0.00350 AlM1 0.50000 0.17370 0.00000 0.97000 0.00500 MgM1 0.50000 0.17370 0.00000 0.03000 0.00500 AlM2 0.26310 0.41010 0.25000 0.97000 0.00600 MgM2 0.26310 0.41010 0.25000 0.03000 0.00600 AlM3 0.00000 0.00000 0.00000 0.43000 0.00570 MgM3 0.00000 0.00000 0.00000 0.03000 0.00570 MgM4 0.50000 0.00000 0.00000 0.22000 0.00830 O1 0.23610 0.00000 0.97700 1.00000 0.00860 O2 0.25590 0.16270 0.01160 1.00000 0.00440 O3 0.00430 0.08560 0.25000 1.00000 0.00680 O4 0.02050 0.25080 0.25000 1.00000 0.00470 O5 0.52530 0.09340 0.25000 1.00000 0.00470