data_global _chemical_name_mineral 'Schorl' loop_ _publ_author_name 'Bosi F' 'Andreozzi G B' 'Federico M' 'Graziani G' 'Lucchesi S' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1784 _journal_page_last 1792 _publ_section_title ; Crystal chemistry of the elbaite-schorl series Sample: L4b ; _database_code_amcsd 0003958 _chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Ca.009 Na.632 K.009 Ti.023 Al6.898 Fe1.774 Mn.124 Zn.067 Li.172 Mg.012 B3 Si5.929 F.295 O30.705 H3.363' _cell_length_a 15.9658 _cell_length_b 15.9658 _cell_length_c 7.1487 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1578.117 _exptl_crystal_density_diffrn 3.199 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 CaX 0.00000 0.00000 0.22748 0.00900 0.02340 NaX 0.00000 0.00000 0.22748 0.63200 0.02340 KX 0.00000 0.00000 0.22748 0.00900 0.02340 TiY 0.12424 0.06212 0.62749 0.00770 0.00755 AlY 0.12424 0.06212 0.62749 0.35230 0.00755 Fe3+Y 0.12424 0.06212 0.62749 0.13930 0.00755 Fe2+Y 0.12424 0.06212 0.62749 0.37970 0.00755 MnY 0.12424 0.06212 0.62749 0.04130 0.00755 ZnY 0.12424 0.06212 0.62749 0.02230 0.00755 LiY 0.12424 0.06212 0.62749 0.05730 0.00755 AlZ 0.29832 0.26140 0.61065 0.96180 0.00480 Fe3Z 0.29832 0.26140 0.61065 0.02750 0.00480 FeZ 0.29832 0.26140 0.61065 0.00870 0.00480 MgZ 0.29832 0.26140 0.61065 0.00200 0.00480 B 0.11013 0.22026 0.45520 1.00000 0.00540 SiT 0.19190 0.18991 0.00000 0.98820 0.00400 AlT 0.19190 0.18991 0.00000 0.01180 0.00400 F1W 0.00000 0.00000 0.78097 0.29500 0.04500 O-H1W 0.00000 0.00000 0.78097 0.36300 0.04500 O1 0.00000 0.00000 0.78097 0.34200 0.04500 O2 0.06147 0.12294 0.48621 1.00000 0.01520 O3V 0.26860 0.13430 0.50962 1.00000 0.01040 O4 0.09339 0.18678 0.06905 1.00000 0.00860 O5 0.18714 0.09357 0.09126 1.00000 0.00850 O6 0.19779 0.18738 0.77572 1.00000 0.00690 O7 0.28519 0.28571 0.07954 1.00000 0.00620 O8 0.20980 0.27072 0.44095 1.00000 0.00770 H3 0.26100 0.13050 0.39000 1.00000 0.06000