data_global _chemical_name_mineral 'Lueshite' loop_ _publ_author_name 'Xu H' 'Su Y' 'Balmer M L' 'Navrotsky A' _journal_name_full 'Chemistry of Materials' _journal_volume 15 _journal_year 2003 _journal_page_first 1872 _journal_page_last 1878 _publ_section_title ; A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x system: synthesis, crystal chemistry, and energetics Note: x = 0.15 ; _database_code_amcsd 0018690 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na (Nb.85 Ti.15) O2.925' _cell_length_a 5.5396 _cell_length_b 15.5705 _cell_length_c 5.5087 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 475.149 _exptl_crystal_density_diffrn 4.360 _symmetry_space_group_name_H-M 'P b m a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,-z' '1/2-x,-y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na1 0.75000 0.00000 0.23800 1.00000 0.00900 Na2 0.74400 0.25000 0.25400 1.00000 0.00900 Nb1 0.26020 0.12520 0.23770 0.85000 0.00300 Ti1 0.26020 0.12520 0.23770 0.15000 0.00300 O1 0.25000 0.00000 0.26880 0.95000 0.00740 O2 0.25180 0.25000 0.17150 1.00000 0.00740 O3 0.05700 0.13700 0.53840 0.95000 0.00740 O4 0.49090 0.10720 -0.02420 1.00000 0.00740