data_global _chemical_name_mineral 'Schullerite' loop_ _publ_author_name 'Sokolova E' 'Hawthorne F C' 'Abdu Y A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 715 _journal_page_last 72 _publ_section_title ; From structure topology to chemical composition. XV. Titanium silicates: revision of the crystal structure and chemical formula of schullerite, Na2Ba2Mg2Ti2(Si2O7)2O2F2, from the Eifel volcanic region, Germany ; _database_code_amcsd 0020054 _chemical_compound_source 'Eifel volcanic region, Germany' _chemical_formula_sum 'Ti.835 Fe.63 Nb.045 Zr.01 Al.005 Si2 Ba.785 Sr.07 K.07 Mg.395 Na.715 Ca.215 Mn.15 O8 F' _cell_length_a 5.396 _cell_length_b 7.071 _cell_length_c 10.226 _cell_angle_alpha 99.73 _cell_angle_beta 99.55 _cell_angle_gamma 90.09 _cell_volume 379.056 _exptl_crystal_density_diffrn 3.882 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-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 TiMH 0.31624 0.29918 0.70911 0.83500 0.00764 Fe3+MH 0.31624 0.29918 0.70911 0.10500 0.00764 NbMH 0.31624 0.29918 0.70911 0.04500 0.00764 ZrMH 0.31624 0.29918 0.70911 0.01000 0.00764 AlMH 0.31624 0.29918 0.70911 0.00500 0.00764 Si1 0.18162 0.41608 0.27263 1.00000 0.00858 Si2 0.17716 0.97192 0.27515 1.00000 0.00823 BaAP 0.27134 0.76552 0.56608 0.78500 0.00990 SrAP 0.27134 0.76552 0.56608 0.07000 0.00990 KAP 0.27134 0.76552 0.56608 0.07000 0.00990 MgMO1 0.25709 0.11913 0.99788 0.39500 0.01566 Fe2+MO1 0.25709 0.11913 0.99788 0.35500 0.01566 NaMO1 0.25709 0.11913 0.99788 0.16500 0.01566 Fe3+MO1 0.25709 0.11913 0.99788 0.08500 0.01566 NaMO2 0.24601 -0.37376 -0.00081 0.55000 0.01901 CaMO2 0.24601 -0.37376 -0.00081 0.21500 0.01901 MnMO2 0.24601 -0.37376 -0.00081 0.15000 0.01901 Fe2+MO2 0.24601 -0.37376 -0.00081 0.08500 0.01901 O1 0.04750 1.09850 0.65434 1.00000 0.01180 O2 0.11850 0.92020 0.11411 1.00000 0.02030 O3 -0.04730 0.52140 0.33847 1.00000 0.01260 O4 0.44570 0.89970 0.34327 1.00000 0.01140 O5 0.80300 0.79210 0.67156 1.00000 0.01460 O6 0.44910 0.52330 0.34310 1.00000 0.01250 O7 0.13790 0.38240 0.11218 1.00000 0.02240 OXOM 0.36990 0.33120 0.88348 1.00000 0.02150 FXOA 0.38740 0.86790 0.88901 1.00000 0.03320 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 TiMH 0.00608 0.00731 0.00961 0.00015 0.00141 0.00162 Fe3+MH 0.00608 0.00731 0.00961 0.00015 0.00141 0.00162 NbMH 0.00608 0.00731 0.00961 0.00015 0.00141 0.00162 ZrMH 0.00608 0.00731 0.00961 0.00015 0.00141 0.00162 AlMH 0.00608 0.00731 0.00961 0.00015 0.00141 0.00162 Si1 0.00820 0.00680 0.01080 0.00025 0.00191 0.00163 Si2 0.00760 0.00700 0.01020 0.00044 0.00153 0.00183 BaAP 0.00889 0.00793 0.01328 0.00053 0.00245 0.00234 SrAP 0.00889 0.00793 0.01328 0.00053 0.00245 0.00234 KAP 0.00889 0.00793 0.01328 0.00053 0.00245 0.00234 MgMO1 0.01990 0.01290 0.01370 -0.00200 0.00105 0.00280 Fe2+MO1 0.01990 0.01290 0.01370 -0.00200 0.00105 0.00280 NaMO1 0.01990 0.01290 0.01370 -0.00200 0.00105 0.00280 Fe3+MO1 0.01990 0.01290 0.01370 -0.00200 0.00105 0.00280 NaMO2 0.01340 0.01750 0.02420 0.00040 -0.00166 0.00280 CaMO2 0.01340 0.01750 0.02420 0.00040 -0.00166 0.00280 MnMO2 0.01340 0.01750 0.02420 0.00040 -0.00166 0.00280 Fe2+MO2 0.01340 0.01750 0.02420 0.00040 -0.00166 0.00280 O1 0.00860 0.00930 0.01820 -0.00140 0.00350 0.00280 O2 0.02000 0.02910 0.01120 0.00380 0.00160 0.00300 O3 0.00980 0.01000 0.01870 0.00250 0.00370 0.00330 O4 0.00860 0.00950 0.01580 0.00200 0.00110 0.00210 O5 0.01380 0.00670 0.02450 0.00060 0.00450 0.00470 O6 0.00950 0.00930 0.01920 -0.00140 0.00240 0.00360 O7 0.02530 0.02990 0.01140 -0.00160 0.00420 0.00110 OXOM 0.01890 0.03010 0.01590 0.00230 0.00610 0.00160 FXOA 0.02830 0.04450 0.02670 -0.00700 0.00630 0.00450