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 = 20 K with neutron ; _database_code_amcsd 0012222 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na Ti2 Si O9 D4' _cell_length_a 7.880 _cell_length_b 7.880 _cell_length_c 11.953 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 742.214 _exptl_crystal_density_diffrn 2.675 _symmetry_space_group_name_H-M 'P 42/m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-z' 'y,-x,1/2-z' '-y,x,1/2+z' 'x,-y,1/2+z' '-x,y,1/2-z' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-z' '-y,x,1/2-z' 'y,-x,1/2+z' '-x,y,1/2+z' 'x,-y,1/2-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 Na 0.00000 0.50000 0.50000 0.01393 Ti 0.15600 0.15600 0.15300 0.00380 Si 0.00000 0.50000 0.25000 0.01773 O1 0.12100 0.37900 0.16860 0.01279 O2 0.11600 0.11600 0.32700 0.00507 O4 0.15100 0.15100 0.00000 0.02913 O(W1) 0.28300 0.28300 0.50000 0.03040 O(W2) 0.50000 0.50000 0.19200 0.15325 D(W1) 0.21100 0.21100 0.43400 0.07852 D(W2) 0.54800 0.54800 0.95000 0.03546