data_global _chemical_name_mineral 'Oxy-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: L1v ; _database_code_amcsd 0003960 _chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Ca.048 Na.647 K.01 Ti.032 Al6.757 Fe2.03 Mn.032 Mg.251 Zn.026 Li.04 B3 Si5.831 F.201 O30.799 H3.367' _cell_length_a 15.9825 _cell_length_b 15.9825 _cell_length_c 7.1596 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1583.831 _exptl_crystal_density_diffrn 3.209 _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 0.22594 0.04800 0.02090 NaX 0.00000 0.00000 0.22594 0.64700 0.02090 KX 0.00000 0.00000 0.22594 0.01000 0.02090 TiY 0.12452 0.06226 0.62843 0.01070 0.00786 AlY 0.12452 0.06226 0.62843 0.28830 0.00786 Fe3+Y 0.12452 0.06226 0.62843 0.24270 0.00786 Fe2+Y 0.12452 0.06226 0.62843 0.36230 0.00786 MnY 0.12452 0.06226 0.62843 0.01070 0.00786 MgY 0.12452 0.06226 0.62843 0.06300 0.00786 ZnY 0.12452 0.06226 0.62843 0.00870 0.00786 LiY 0.12452 0.06226 0.62843 0.01330 0.00786 AlZ 0.29850 0.26164 0.61093 0.95380 0.00480 Fe3Z 0.29850 0.26164 0.61093 0.03200 0.00480 FeZ 0.29850 0.26164 0.61093 0.00380 0.00480 MgZ 0.29850 0.26164 0.61093 0.01030 0.00480 B 0.11030 0.22060 0.45479 1.00000 0.00490 SiT 0.19200 0.18999 0.00000 0.97180 0.00399 AlT 0.19200 0.18999 0.00000 0.02820 0.00399 F1W 0.00000 0.00000 0.78131 0.20100 0.04200 O-H1W 0.00000 0.00000 0.78131 0.36700 0.04200 O1 0.00000 0.00000 0.78131 0.43200 0.04200 O2 0.06154 0.12308 0.48544 1.00000 0.01450 O3V 0.26866 0.13433 0.50964 1.00000 0.01090 O4 0.09317 0.18634 0.06864 1.00000 0.00880 O5 0.18676 0.09338 0.09128 1.00000 0.00890 O6 0.19794 0.18748 0.77573 1.00000 0.00700 O7 0.28533 0.28579 0.07946 1.00000 0.00640 O8 0.20979 0.27061 0.44096 1.00000 0.00780 H3 0.26100 0.13050 0.39400 1.00000 0.03000