data_global _amcsd_formula_title 'Ba3.04 Bi3.37 K0.96 Na0.63 O12' loop_ _publ_author_name 'Chaillout C' 'Durr J' 'Escribe-Filippini C' 'Fournier T' 'Marcus J' 'Marezio M' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 93 _journal_year 1991 _journal_page_first 63 _journal_page_last 68 _publ_section_title ; Structure determination of a new perovskite phase in the Ba K-Bi-Na-O system _cod_database_code 1008911 ; _database_code_amcsd 0016778 _chemical_formula_sum '(Ba3.04 K.96) Bi3.369 Na.631 O12' _cell_length_a 8.54 _cell_length_b 8.54 _cell_length_c 8.54 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 622.836 _exptl_crystal_density_diffrn 7.281 _symmetry_space_group_name_H-M 'I m 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,-x,y' '1/2+z,1/2-x,1/2+y' '-y,z,-x' '1/2-y,1/2+z,1/2-x' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-z,x,-y' '1/2-z,1/2+x,1/2-y' 'y,-z,x' '1/2+y,1/2-z,1/2+x' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,-z,-y' '1/2+x,1/2-z,1/2-y' '-z,y,x' '1/2-z,1/2+y,1/2+x' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,z,y' '1/2-x,1/2+z,1/2+y' 'z,-y,-x' '1/2+z,1/2-y,1/2-x' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,z,y' '1/2+x,1/2+z,1/2+y' '-z,-y,-x' '1/2-z,1/2-y,1/2-x' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-x,-z,-y' '1/2-x,1/2-z,1/2-y' 'z,y,x' '1/2+z,1/2+y,1/2+x' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' 'z,x,-y' '1/2+z,1/2+x,1/2-y' '-y,-z,x' '1/2-y,1/2-z,1/2+x' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-z,-x,y' '1/2-z,1/2-x,1/2+y' 'y,z,-x' '1/2+y,1/2+z,1/2-x' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-z,x,y' '1/2-z,1/2+x,1/2+y' 'y,-z,-x' '1/2+y,1/2-z,1/2-x' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'z,-x,-y' '1/2+z,1/2-x,1/2-y' '-y,z,x' '1/2-y,1/2+z,1/2+x' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,z,-y' '1/2-x,1/2+z,1/2-y' 'z,-y,x' '1/2+z,1/2-y,1/2+x' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,-z,y' '1/2+x,1/2-z,1/2+y' '-z,y,-x' '1/2-z,1/2+y,1/2-x' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-z,y' '1/2-x,1/2-z,1/2+y' 'z,y,-x' '1/2+z,1/2+y,1/2-x' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'x,z,-y' '1/2+x,1/2+z,1/2-y' '-z,-y,x' '1/2-z,1/2-y,1/2+x' 'y,x,-z' '1/2+y,1/2+x,1/2-z' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.25000 0.25000 0.25000 0.76000 K1 0.25000 0.25000 0.25000 0.24000 Bi1 0.00000 0.00000 0.00000 0.36900 Na1 0.00000 0.00000 0.00000 0.63100 Bi2 0.00000 0.50000 0.50000 1.00000 O1 0.26480 0.00000 0.00000 1.00000 O2 0.25000 0.00000 0.50000 1.00000 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 0.01100 0.01100 0.01100 0.00393 0.00393 0.00393 K1 0.01100 0.01100 0.01100 0.00393 0.00393 0.00393 Bi1 0.00390 0.00390 0.00390 0.00000 0.00000 0.00000 Na1 0.00390 0.00390 0.00390 0.00000 0.00000 0.00000 Bi2 0.00286 0.00306 0.00306 0.00000 0.00000 0.00000 O1 0.00600 0.02800 0.02800 0.00000 0.00000 0.00000 O2 0.00400 0.03600 0.03600 0.00000 0.00000 0.00000