data_global _chemical_name_mineral 'Oxy-schorl' loop_ _publ_author_name 'Bacik P' 'Cempirek J' 'Uher P' 'Novak M' 'Ozdin D' 'Filip J' 'Skoda R' 'Breiter K' 'Klementova M' 'Duda R' 'Groat L A' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 485 _journal_page_last 492 _publ_section_title ; Oxy-schorl, Na(Fe2+2Al)Al6Si6O18(BO3)3(OH)3O, a new mineral from Zlata Idka, Slovak Republic and Pribyslavice, Czech Republic ; _database_code_amcsd 0019853 _chemical_compound_source 'Zlata Idka, Slovak Republic' _chemical_formula_sum 'Na.591 Ca.103 Al7.807 Fe1.108 Mn.005 Ti.002 Mg.572 Si5.506 B3 O31' _cell_length_a 15.916 _cell_length_b 15.916 _cell_length_c 7.1071 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1559.161 _exptl_crystal_density_diffrn 3.155 _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 Na 0.00000 0.00000 0.08250 0.59100 0.02290 Ca 0.00000 0.00000 0.08250 0.10300 0.02290 AlY 0.12237 0.06118 0.50346 0.62830 0.01190 FeY 0.12237 0.06118 0.50346 0.36930 0.01190 MnY 0.12237 0.06118 0.50346 0.00170 0.01190 TiY 0.12237 0.06118 0.50346 0.00070 0.01190 AlZ 0.29700 0.36937 0.14311 0.90470 0.01040 MgZ 0.29700 0.36937 0.14311 0.09530 0.01040 Si 0.19214 0.19002 0.86941 0.91770 0.00800 Al 0.19214 0.19002 0.86941 0.08230 0.00800 B 0.10971 0.21940 0.31820 1.00000 0.01420 O1 0.00000 0.00000 0.63940 1.00000 0.02690 O2 0.06060 0.12120 0.35560 1.00000 0.02100 O3 0.26200 0.13101 0.37450 1.00000 0.01890 O4 0.18690 0.09346 0.96400 1.00000 0.01980 O5 -0.18830 -0.09417 -0.05800 1.00000 0.01920 O6 0.19549 0.18438 0.64030 1.00000 0.01500 O7 0.28759 0.28731 0.94470 1.00000 0.01420 O8 0.20909 0.26975 0.30460 1.00000 0.01450 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 Na 0.02230 0.02230 0.02400 0.01110 0.00000 0.00000 Ca 0.02230 0.02230 0.02400 0.01110 0.00000 0.00000 AlY 0.01130 0.00980 0.01510 0.00570 -0.00190 -0.00095 FeY 0.01130 0.00980 0.01510 0.00570 -0.00190 -0.00095 MnY 0.01130 0.00980 0.01510 0.00570 -0.00190 -0.00095 TiY 0.01130 0.00980 0.01510 0.00570 -0.00190 -0.00095 AlZ 0.01130 0.01090 0.00980 0.00600 0.00010 -0.00040 MgZ 0.01130 0.01090 0.00980 0.00600 0.00010 -0.00040 Si 0.00810 0.00820 0.00760 0.00410 -0.00020 -0.00080 Al 0.00810 0.00820 0.00760 0.00410 -0.00020 -0.00080 B 0.01720 0.01500 0.00940 0.00770 -0.00020 -0.00040 O1 0.03140 0.03140 0.01800 0.01570 0.00000 0.00000 O2 0.02510 0.01470 0.01970 0.00730 0.00010 0.00020 O3 0.02910 0.01710 0.01440 0.01460 0.00050 0.00030 O4 0.02430 0.01680 0.02080 0.01210 -0.00010 0.00000 O5 0.02500 0.01880 0.01600 0.01250 0.00180 0.00090 O6 0.01650 0.01690 0.01110 0.00800 0.00120 0.00080 O7 0.01350 0.01380 0.01330 0.00530 0.00020 -0.00030 O8 0.01360 0.01520 0.01530 0.00750 -0.00010 0.00180