data_global _chemical_name_mineral 'Titantaramellite' loop_ _publ_author_name 'Mazzi F' 'Rossi G' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 123 _journal_page_last 128 _publ_section_title ; The crystal structure of taramellite Note: y-coordinate of Ba2 changed from .75 to reproduce reported bond lengths ; _database_code_amcsd 0000773 _chemical_compound_source 'Rush Creek, Fresno County, California, USA' _chemical_formula_sum 'Ba4 (Ti3 Fe) Si8 B2 O29 Cl.95' _cell_length_a 12.220 _cell_length_b 13.952 _cell_length_c 7.128 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1215.277 _exptl_crystal_density_diffrn 4.079 _symmetry_space_group_name_H-M 'P m m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.75000 0.25000 0.23620 1.00000 Ba2 0.25000 0.25000 0.46710 1.00000 Ba3 0.25000 0.47160 0.00780 1.00000 Ti 0.62850 0.50260 0.47580 0.75000 Fe 0.62850 0.50260 0.47580 0.25000 Si1 0.48960 0.36590 0.20620 1.00000 Si2 0.47360 0.64410 0.20510 1.00000 B 0.25000 0.65850 0.27870 1.00000 O1 0.50870 0.25000 0.22170 1.00000 O2 0.51910 0.75000 0.26560 1.00000 O3 0.25000 0.57540 0.40940 1.00000 O4 0.75000 0.57110 0.36090 1.00000 O5 0.53830 0.60900 0.01620 1.00000 O6 0.38100 0.39940 0.31490 1.00000 O7 0.60660 0.41180 0.26280 1.00000 O8 0.34530 0.64770 0.14580 1.00000 O9 0.49380 0.57180 0.37410 1.00000 O10 0.25000 0.75000 0.37800 1.00000 Cl 0.25000 0.25000 -0.00490 0.95000 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 Ba1 0.00908 0.01085 0.03629 0.00000 0.00000 0.00000 Ba2 0.01664 0.00690 0.02780 0.00000 0.00000 0.00000 Ba3 0.00983 0.01085 0.01004 0.00000 0.00000 -0.00101 Ti 0.01059 0.00986 0.00901 0.00086 -0.00088 -0.00151 Fe 0.01059 0.00986 0.00901 0.00086 -0.00088 -0.00151 Si1 0.00605 0.00493 0.00618 0.00000 0.00000 -0.00101 Si2 0.00757 0.00493 0.00643 0.00000 0.00044 0.00050 B 0.00303 0.00000 0.00335 0.00000 0.00000 0.00000 O1 0.02194 0.00493 0.01647 0.00000 -0.00574 0.00000 O2 0.01513 0.00394 0.01210 0.00000 -0.00221 0.00000 O3 0.02118 0.00789 0.01261 0.00000 0.00000 0.00302 O4 0.05901 0.00986 0.01158 0.00000 0.00000 -0.00252 O5 0.00983 0.01183 0.00721 0.00259 0.00088 0.00050 O6 0.00908 0.01183 0.00849 0.00086 0.00177 -0.00302 O7 0.00983 0.01085 0.01184 0.00000 -0.00132 -0.00302 O8 0.00530 0.01183 0.01364 0.00000 0.00132 -0.00302 O9 0.01891 0.00888 0.00695 -0.00173 0.00088 0.00302 O10 0.01513 0.01381 0.00566 0.00000 0.00000 0.00000 Cl 0.01740 0.01085 0.00849 0.00000 0.00000 0.00000