data_global _amcsd_formula_title 'Fe9.96 H2.47 Na1.61 O17.97 Zn0.99' loop_ _publ_author_name 'Nicolopoulos S' 'Vincent H' 'Anne M' 'Joubert J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 87 _journal_year 1990 _journal_page_first 298 _journal_page_last 307 _publ_section_title ; Variation in crystal structure, ionic conductivity and magnetic properties with the water uptake of a new hydrated sodium beta ferrite _cod_database_code 1008479 ; _database_code_amcsd 0016379 _chemical_formula_sum 'Fe9.966 O17.97 Na1.608 Zn.99' _cell_length_a 5.9401 _cell_length_b 5.9401 _cell_length_c 35.731 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1091.851 _exptl_crystal_density_diffrn 4.315 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe1 0.16949 0.83051 0.93028 0.99900 Fe2 0.00000 0.00000 0.35066 0.49500 Fe3 0.00000 0.00000 0.44981 0.99000 Fe4 0.00000 0.00000 0.00000 0.99600 O1 0.15482 0.84518 0.03398 0.98400 O2 0.16413 0.83587 0.23612 0.98400 O3 0.00000 0.00000 0.29680 0.99000 O4 0.00000 0.00000 0.09631 0.99000 O5 0.02269 0.97731 0.49851 0.23700 O6 0.50000 0.50000 0.50000 0.16000 O7 0.73320 0.26680 0.16322 0.05000 Na1 0.75380 0.24620 0.16740 0.11800 Na2 0.00000 0.00000 0.17254 0.45000 Zn1 0.00000 0.00000 0.35066 0.49500 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 Fe1 0.00446 0.00446 0.00607 0.00231 0.00031 -0.00031 Fe2 0.00386 0.00386 0.00315 0.00193 0.00000 0.00000 Fe3 0.00431 0.00431 0.00257 0.00216 0.00000 0.00000 Fe4 0.00399 0.00399 0.00254 0.00199 0.00000 0.00000 O1 0.00923 0.00923 0.00387 0.00477 -0.00038 0.00038 O2 0.00530 0.00530 0.00584 0.00248 0.00124 -0.00124 O3 0.00063 0.00063 0.00791 0.00032 0.00000 0.00000 O4 0.00803 0.00803 0.00775 0.00402 0.00000 0.00000 Zn1 0.00386 0.00386 0.00315 0.00193 0.00000 0.00000