data_global _amcsd_formula_title 'Ba6Fe45Ti17O106' loop_ _publ_author_name 'Vanderah T A' 'Wong-Ng W' 'Toby B H' 'Browning V M' 'Shull R D' 'Geyer R G' 'Roth R S' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 143 _journal_year 1999 _journal_page_first 182 _journal_page_last 197 _publ_section_title ; Characterization of ternary compounds in the BaO:Fe2O3:TiO2 system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 Note: data from neutron and synchrotron radiation on powder ; _database_code_amcsd 0013967 _chemical_formula_sum 'Ba3 Fe21.85 Ti9.15 O53' _cell_length_a 19.4119 _cell_length_b 20.2777 _cell_length_c 10.0831 _cell_angle_alpha 90 _cell_angle_beta 105.2734 _cell_angle_gamma 90 _cell_volume 3828.812 _exptl_crystal_density_diffrn 5.063 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Ba1 0.50000 0.21490 0.00000 1.00000 0.00507 Ba2 0.23880 0.00000 0.12540 1.00000 0.00507 Ba3 0.50000 0.35920 -0.50000 1.00000 0.00507 FeM1 0.43040 0.34600 -0.21070 0.58000 0.00494 TiM1 0.43040 0.34600 -0.21070 0.42000 0.00494 FeM2 0.43460 0.07850 -0.19810 0.83000 0.00494 TiM2 0.43460 0.07850 -0.19810 0.17000 0.00494 FeM3 0.56860 0.50000 -0.32500 0.38000 0.00494 TiM3 0.56860 0.50000 -0.32500 0.62000 0.00494 Fe4 0.27850 0.00000 -0.20070 1.00000 0.00494 FeM5 0.32200 0.13740 0.00590 0.58000 0.00494 TiM5 0.32200 0.13740 0.00590 0.42000 0.00494 FeM6 0.32280 0.28230 -0.51310 0.84000 0.00494 TiM6 0.32280 0.28230 -0.51310 0.16000 0.00494 FeM7 0.42930 0.00000 0.05140 0.77000 0.00494 TiM7 0.42930 0.00000 0.05140 0.23000 0.00494 Fe8 0.28040 0.14730 0.31090 1.00000 0.00494 FeM9 0.31790 0.20570 -0.26310 0.90000 0.00494 TiM9 0.31790 0.20570 -0.26310 0.10000 0.00494 FeM10 0.31740 0.28880 -0.01900 0.94000 0.00494 TiM10 0.31740 0.28880 -0.01900 0.06000 0.00494 FeM11 0.56560 0.07100 -0.30610 0.53000 0.00494 TiM11 0.56560 0.07100 -0.30610 0.47000 0.00494 FeM12 0.31230 0.42660 -0.49570 0.80000 0.00494 TiM12 0.31230 0.42660 -0.49570 0.20000 0.00494 FeM13 0.43090 0.14850 -0.44550 0.55000 0.00494 TiM13 0.43090 0.14850 -0.44550 0.45000 0.00494 FeM14 0.42950 0.50000 -0.22170 0.40000 0.00494 TiM14 0.42950 0.50000 -0.22170 0.60000 0.00494 FeM15 0.56920 0.42240 -0.05630 0.60000 0.00494 TiM15 0.56920 0.42240 -0.05630 0.40000 0.00494 FeM16 0.32010 0.36590 0.23580 0.77000 0.00494 TiM16 0.32010 0.36590 0.23580 0.23000 0.00494 FeM17 0.33130 0.00000 -0.49950 0.40000 0.00494 TiM17 0.33130 0.00000 -0.49950 0.60000 0.00494 FeM18 0.43560 0.22720 0.28540 0.53000 0.00494 TiM18 0.43560 0.22720 0.28540 0.47000 0.00494 O1 0.37800 0.14530 -0.13900 1.00000 0.00671 O2 0.50000 0.50000 0.00000 1.00000 0.00671 O3 0.61300 0.50000 -0.11300 1.00000 0.00671 O4 0.38000 0.00000 -0.14800 1.00000 0.00671 O5 0.25500 0.07170 -0.61400 1.00000 0.00671 O6 0.37300 0.28330 -0.15200 1.00000 0.00671 O7 0.37950 0.21520 0.10400 1.00000 0.00671 O8 0.50200 0.28800 0.24600 1.00000 0.00671 O9 0.62800 0.35690 -0.10100 1.00000 0.00671 O10 0.37100 0.20980 -0.39600 1.00000 0.00671 O11 0.49400 0.14530 -0.26100 1.00000 0.00671 O12 0.50500 0.00000 -0.24200 1.00000 0.00671 O13 0.50000 0.06500 0.00000 1.00000 0.00671 O14 0.38100 0.07400 -0.39500 1.00000 0.00671 O15 0.24100 0.00000 -0.40300 1.00000 0.00671 O16 0.37700 0.00000 0.34900 1.00000 0.00671 O17 0.25700 0.14410 0.12400 1.00000 0.00671 O18 0.24900 0.22350 -0.61700 1.00000 0.00671 O19 0.37100 0.35540 -0.40000 1.00000 0.00671 O20 0.37600 0.06990 0.10500 1.00000 0.00671 O21 0.50200 0.43000 -0.23100 1.00000 0.00671 O22 0.36700 0.50000 -0.39200 1.00000 0.00671 O23 0.23700 0.14730 -0.36200 1.00000 0.00671 O24 0.38200 0.15170 0.35500 1.00000 0.00671 O25 0.37400 0.29090 0.34100 1.00000 0.00671 O26 0.25800 0.20890 -0.11100 1.00000 0.00671 O27 0.50000 0.07900 -0.50000 1.00000 0.00671 O28 0.38700 0.42840 -0.13800 1.00000 0.00671 O29 0.50000 0.21700 0.50000 1.00000 0.00671 O30 0.50000 0.36400 0.00000 1.00000 0.00671 O31 0.50000 0.50000 -0.50000 1.00000 0.00671 O32 0.25200 0.07490 -0.12000 1.00000 0.00671 O33 0.12600 0.07070 -0.35800 1.00000 0.00671