data_global _amcsd_formula_title 'Cs2ZrSi3O9' loop_ _publ_author_name 'Xu H' 'Navrotsky A' 'Balmer M L' 'Su Y' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 32 _journal_year 2005 _journal_page_first 426 _journal_page_last 435 _publ_section_title ; Crystal-chemical and energetic systematics of wadeite-type phases A2BSi3O9 (A = K, Cs; B = Si, Ti, Zr) ; _database_code_amcsd 0008976 _chemical_formula_sum 'Cs2 Zr Si3 O9' _cell_length_a 7.2319 _cell_length_b 7.2319 _cell_length_c 10.2688 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 465.109 _exptl_crystal_density_diffrn 4.179 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-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 CsA 0.33333 0.66667 0.06520 0.01880 ZrB 0.00000 0.00000 0.00000 0.00920 Si 0.38680 0.23540 0.25000 0.00340 O1 0.51470 0.09910 0.25000 0.01280 O2 0.25960 0.19660 0.11720 0.01280