data_global _amcsd_formula_title 'NaNb3O8' loop_ _publ_author_name 'Range K J' 'Wildenauer M' 'Heyns A M' _journal_name_full 'Angewandte Chemie' _journal_volume 100 _journal_year 1988 _journal_page_first 973 _journal_page_last 975 _publ_section_title ; Extrem kurze nichtbindende sauerstoff-sauerstoff-abstaende: Die kristallstrukturen von NbBO4, NaNb3O8 und NaTa3O8 Note: data from ICSD ; _database_code_amcsd 0011992 _chemical_formula_sum 'Na Nb3 O8' _cell_length_a 7.3244 _cell_length_b 10.3100 _cell_length_c 7.0426 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 531.819 _exptl_crystal_density_diffrn 5.367 _symmetry_space_group_name_H-M 'I b a m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,-y,1/2+z' '1/2+x,1/2-y,+z' '-x,y,1/2-z' '1/2-x,1/2+y,-z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na 0.00000 0.00000 0.25000 Nb1 0.00000 0.50000 0.75000 Nb2 0.25239 0.26430 0.00000 O1 0.98330 0.16700 0.00000 O2 0.10670 0.42370 0.00000 O3 0.19850 0.36110 0.29960 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 Na 0.02090 0.01064 0.01647 0.00000 0.00000 0.00000 Nb1 0.00407 0.00382 0.00532 0.00000 0.00000 0.00000 Nb2 0.00388 0.00503 0.00671 0.00050 0.00000 0.00000 O1 0.00456 0.00925 0.01520 -0.00064 0.00000 0.00000 O2 0.00697 0.00925 0.00507 0.00241 0.00000 0.00000 O3 0.00823 0.00735 0.00773 0.00241 0.00025 0.00190