data_global _chemical_name_mineral 'Olenite' loop_ _publ_author_name 'Ertl A' 'Pertlik F' 'Dyar M D' 'Prowatke S' 'Hughes J M' 'Ludwig T' 'Bernhardt H J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 1057 _journal_page_last 1063 _publ_section_title ; Fe-rich olenite with tetrahedrally coordinated Fe3+ from Eibenstein, Austria: Structural, chemical, and Mossbauer data ; _database_code_amcsd 0005974 _chemical_compound_source 'Eibenstein, Austria' _chemical_formula_sum 'Na.52 Ca.01 Al7.656 Fe.93 Mn.42 Li.048 Ti.03 Mg.132 Si5.73 B3 O30.86 F.14 H1.92' _cell_length_a 15.938 _cell_length_b 15.938 _cell_length_c 7.136 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1569.832 _exptl_crystal_density_diffrn 3.144 _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 0.77980 0.52000 ? CaX 0.00000 0.00000 0.77980 0.01000 ? AlY 0.72829 0.45658 0.70550 0.54000 ? FeY2+ 0.72829 0.45658 0.70550 0.27600 ? MnY2+ 0.72829 0.45658 0.70550 0.14000 ? LiY 0.72829 0.45658 0.70550 0.01600 ? TiY4+ 0.72829 0.45658 0.70550 0.01000 ? AlZ 0.70225 0.73887 0.39130 0.97800 ? MgZ 0.70225 0.73887 0.39130 0.02200 ? SiT 0.80812 0.81014 0.00000 0.95500 ? AlT 0.80812 0.81014 0.00000 0.02800 ? FeT3+ 0.80812 0.81014 0.00000 0.01700 ? B 0.88999 0.77998 0.54740 1.00000 ? O 0.00000 0.00000 0.22690 0.86000 ? F 0.00000 0.00000 0.22690 0.14000 ? O1 0.93851 0.87703 0.51240 1.00000 ? O2 0.90588 0.81175 0.93010 1.00000 ? O3 0.79936 0.59872 0.82580 1.00000 ? O4 0.42739 0.85479 0.57430 1.00000 ? O5 0.80330 0.81389 0.22600 1.00000 ? O6 0.71398 0.71363 0.92260 1.00000 ? O7 0.79027 0.72932 0.56150 1.00000 ? H 0.79300 0.58500 0.96100 0.32000 0.03060 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 0.02760 0.02760 0.02480 0.01380 0.00000 0.00000 CaX 0.02760 0.02760 0.02480 0.01380 0.00000 0.00000 AlY 0.00850 0.01080 0.01720 0.00540 0.00160 0.00320 FeY2+ 0.00850 0.01080 0.01720 0.00540 0.00160 0.00320 MnY2+ 0.00850 0.01080 0.01720 0.00540 0.00160 0.00320 LiY 0.00850 0.01080 0.01720 0.00540 0.00160 0.00320 TiY4+ 0.00850 0.01080 0.01720 0.00540 0.00160 0.00320 AlZ 0.00820 0.00890 0.00840 0.00430 0.00000 0.00070 MgZ 0.00820 0.00890 0.00840 0.00430 0.00000 0.00070 SiT 0.00780 0.00750 0.00890 0.00390 -0.00020 -0.00050 AlT 0.00780 0.00750 0.00890 0.00390 -0.00020 -0.00050 FeT3+ 0.00780 0.00750 0.00890 0.00390 -0.00020 -0.00050 B 0.00940 0.00930 0.01080 0.00465 0.00025 0.00050 O 0.04290 0.04290 0.01300 0.02145 0.00000 0.00000 F 0.04290 0.04290 0.01300 0.02145 0.00000 0.00000 O1 0.02920 0.00840 0.01560 0.00420 0.00005 0.00010 O2 0.01020 0.01750 0.01380 0.00875 -0.00075 -0.00150 O3 0.01430 0.02950 0.00990 0.01475 0.00020 0.00040 O4 0.01080 0.01840 0.01340 0.00920 -0.00030 -0.00060 O5 0.01200 0.01340 0.00880 0.00620 0.00010 -0.00040 O6 0.00910 0.00920 0.01020 0.00300 -0.00010 -0.00130 O7 0.00860 0.01360 0.01260 0.00600 0.00110 0.00320