data_global _chemical_name_mineral 'Sitinakite' loop_ _publ_author_name 'Thorogood G J' 'Kennedy B J' 'Griffith C S' 'Elcombe M E' 'Avdeev M' 'Hanna J V' 'Thorogood S K' 'Luca V' _journal_name_full 'Chemistry of Materials' _journal_volume 22 _journal_year 2010 _journal_page_first 4222 _journal_page_last 4231 _publ_section_title ; Structure and phase transformations in the titanosilicate, sitinakite. The importance of water Note: T = 573 K dehydrated sample ; _database_code_amcsd 0012224 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na11 Ti4 Si4 O14' _cell_length_a 10.6772 _cell_length_b 10.6772 _cell_length_c 11.8850 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1354.921 _exptl_crystal_density_diffrn 3.827 _symmetry_space_group_name_H-M 'P 42/m b c' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,1/2+z' '1/2+y,1/2+x,1/2-z' 'y,-x,1/2-z' '-y,x,1/2+z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' 'x,y,-z' '-x,-y,z' '1/2+y,1/2+x,1/2+z' '1/2-y,1/2-x,1/2-z' '-y,x,1/2-z' 'y,-x,1/2+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_U_iso_or_equiv Na1 0.71700 -0.19900 0.00000 0.03293 Na2 0.64800 0.25800 0.00000 0.01646 Na3 0.58500 0.12100 0.18900 0.01900 Na4 0.47500 0.91700 0.00000 0.03800 Na5 0.50000 0.00000 0.25000 0.07599 Ti 0.85990 0.03290 0.15600 0.00899 Si 0.31100 0.19800 0.25000 0.01900 O1 0.85300 0.01620 0.00000 0.00760 O2 0.71270 0.93500 0.18280 0.02280 O3 0.88590 0.02760 0.33200 0.02026 O4 0.78700 0.19830 0.15820 0.02406