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 0019854 _chemical_compound_source 'Pribyslavice, Czech Republic' _chemical_formula_sum 'Na.586 Ca.017 K.006 Fe1.957 Mn.015 Al6.801 Ti.093 Mg.19 Si5.944 B3 O30.694 F.307 H6.115' _cell_length_a 15.9853 _cell_length_b 15.9853 _cell_length_c 7.1538 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1583.102 _exptl_crystal_density_diffrn 3.208 _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 NaX 0.00000 0.00000 0.90190 0.58600 0.02660 CaX 0.00000 0.00000 0.90190 0.01700 0.02660 KX 0.00000 0.00000 0.90190 0.00600 0.02660 FeY 0.87496 0.93748 0.50264 0.62630 0.00869 MnY 0.87496 0.93748 0.50264 0.00500 0.00869 AlY 0.87496 0.93748 0.50264 0.33770 0.00869 TiY 0.87496 0.93748 0.50264 0.03100 0.00869 AlZ 0.70355 0.63191 -0.14783 0.95530 0.00590 MgZ 0.70355 0.63191 -0.14783 0.03170 0.00590 FeZ 0.70355 0.63191 -0.14783 0.01300 0.00590 SiT 0.80806 0.81008 0.12963 0.99070 0.00569 AlT 0.80806 0.81008 0.12963 0.00930 0.00569 B 0.88991 0.77981 0.67530 1.00000 0.00760 O1 0.00000 0.00000 0.34850 0.57900 0.03630 F 0.00000 0.00000 0.34850 0.30700 0.03630 O-H 0.00000 0.00000 0.34850 0.11500 0.03630 O2 0.93822 0.87643 0.64350 1.00000 0.01510 O3 0.73144 0.86572 0.62010 1.00000 0.01230 O4 0.81267 0.90634 0.03870 1.00000 0.01030 O5 0.18631 0.09316 0.06180 1.00000 0.01040 O6 0.80182 0.81238 0.35415 1.00000 0.00890 O7 0.71481 0.71419 0.05039 1.00000 0.00860 O8 0.79017 0.72936 -0.31139 1.00000 0.00970 H3 0.73500 0.86770 0.73200 1.00000 0.21000 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 NaX 0.02670 0.02670 0.02630 0.01340 0.00000 0.00000 CaX 0.02670 0.02670 0.02630 0.01340 0.00000 0.00000 KX 0.02670 0.02670 0.02630 0.01340 0.00000 0.00000 FeY 0.00870 0.00611 0.01210 0.00433 -0.00216 -0.00108 MnY 0.00870 0.00611 0.01210 0.00433 -0.00216 -0.00108 AlY 0.00870 0.00611 0.01210 0.00433 -0.00216 -0.00108 TiY 0.00870 0.00611 0.01210 0.00433 -0.00216 -0.00108 AlZ 0.00620 0.00580 0.00580 0.00309 0.00034 -0.00008 MgZ 0.00620 0.00580 0.00580 0.00309 0.00034 -0.00008 FeZ 0.00620 0.00580 0.00580 0.00309 0.00034 -0.00008 SiT 0.00540 0.00520 0.00640 0.00266 -0.00021 -0.00044 AlT 0.00540 0.00520 0.00640 0.00266 -0.00021 -0.00044 B 0.00770 0.00740 0.00740 0.00370 0.00000 0.00000 O1 0.04940 0.04940 0.01020 0.02470 0.00000 0.00000 F 0.04940 0.04940 0.01020 0.02470 0.00000 0.00000 O-H 0.04940 0.04940 0.01020 0.02470 0.00000 0.00000 O2 0.02070 0.00690 0.01320 0.00350 0.00040 0.00080 O3 0.02130 0.01230 0.00630 0.01070 0.00070 0.00040 O4 0.01450 0.00740 0.01140 0.00720 0.00110 0.00060 O5 0.01490 0.00820 0.01050 0.00750 0.00120 0.00060 O6 0.00900 0.01030 0.00700 0.00470 -0.00030 -0.00090 O7 0.00880 0.00680 0.00820 0.00240 -0.00090 -0.00080 O8 0.00750 0.01150 0.01110 0.00540 0.00100 0.00210