data_global _chemical_name_mineral 'Bafertisite' loop_ _publ_author_name 'Guan Y S' 'Simonov V I' 'Belov N V' _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_volume 149 _journal_year 1963 _journal_page_first 1416 _journal_page_last 1419 _publ_section_title ; The crystal structure of bafertisite BaFe2TiO[Si2O7](OH)2 ; _database_code_amcsd 0012443 _chemical_formula_sum 'Ba Fe2 Ti Si2 O10 H2' _cell_length_a 10.6 _cell_length_b 13.64 _cell_length_c 12.47 _cell_angle_alpha 90 _cell_angle_beta 119.5 _cell_angle_gamma 90 _cell_volume 1569.219 _exptl_crystal_density_diffrn 4.360 _symmetry_space_group_name_H-M 'C 1 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba1 0.11600 0.00000 0.46200 0.01013 Ba2 0.61600 0.00000 0.46200 0.01013 Ba3 0.40400 0.24400 0.52500 0.01013 Fe1 0.00500 0.00000 0.98300 0.01013 Fe2 0.50500 0.00000 0.98300 0.01013 Fe3 0.25500 0.12500 0.99600 0.01013 Fe4 0.75500 0.12500 0.99600 0.01013 Fe5 0.00500 0.24600 0.98800 0.01013 Ti1 0.00800 0.00000 0.70700 0.01013 Ti2 0.50800 0.00000 0.70700 0.01013 Ti3 0.00600 0.22400 0.27400 0.01013 Si1 0.23200 0.11000 0.24200 0.01013 Si2 0.73200 0.11000 0.24200 0.01013 Si3 0.28400 0.13900 0.74800 0.01013 Si4 0.78400 0.13900 0.74800 0.01013 O1 0.27200 0.00000 0.27700 0.01013 O2 0.77200 0.00000 0.27700 0.01013 O3 0.15600 0.12400 0.09300 0.01013 O4 0.39300 0.17400 0.31000 0.01013 O5 0.15700 0.13200 0.30800 0.01013 O6 0.65600 0.12400 0.09300 0.01013 O7 0.89300 0.17400 0.31000 0.01013 O8 0.65700 0.13200 0.30800 0.01013 O9 0.20800 0.25000 0.71500 0.01013 O10 0.12300 0.09500 0.67700 0.01013 O11 0.37100 0.12400 0.68300 0.01013 O12 0.36400 0.13200 0.89500 0.01013 O13 0.62300 0.09500 0.67700 0.01013 O14 0.87100 0.12400 0.68300 0.01013 O15 0.86400 0.13200 0.89500 0.01013 O16 0.10400 0.00000 0.87500 0.01013 O17 0.60400 0.00000 0.87500 0.01013 O18 0.39200 0.25000 0.11300 0.01013 O-H19 0.90100 0.00000 0.51700 0.01013 O-H20 0.40100 0.00000 0.51700 0.01013 O-H21 0.14700 0.22400 0.47200 0.01013 O-H22 0.39200 0.00000 0.07200 0.01013 O-H23 0.89200 0.00000 0.07200 0.01013 O-H24 0.11500 0.25000 0.91300 0.01013