data_global _chemical_name_mineral 'Isolueshite' loop_ _publ_author_name 'Krivovichev S V' 'Chakhmouradian A R' 'Mitchell R H' 'Filatov S K' 'Chukanov N V' _journal_name_full 'European Journal of Mineralogy' _journal_volume 12 _journal_year 2000 _journal_page_first 597 _journal_page_last 607 _publ_section_title ; Crystal structure of isolueshite and its synthetic compositional analogue Sample: isolueshite ; _database_code_amcsd 0006836 _chemical_formula_sum '(Na.75 La.19 Ca.06) (Nb.5 Ti.5) O3' _cell_length_a 3.909 _cell_length_b 3.909 _cell_length_c 3.909 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 59.731 _exptl_crystal_density_diffrn 4.571 _symmetry_space_group_name_H-M 'P m -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'z,-x,y' '-y,z,-x' 'x,-y,z' '-z,x,-y' 'y,-z,x' '-x,y,-z' 'x,-z,-y' '-z,y,x' 'y,-x,-z' '-x,z,y' 'z,-y,-x' '-y,x,z' 'x,z,y' '-z,-y,-x' 'y,x,z' '-x,-z,-y' 'z,y,x' '-y,-x,-z' 'z,x,-y' '-y,-z,x' 'x,y,-z' '-z,-x,y' 'y,z,-x' '-x,-y,z' '-z,x,y' 'y,-z,-x' '-x,y,z' 'z,-x,-y' '-y,z,x' 'x,-y,-z' '-x,z,-y' 'z,-y,x' '-y,x,-z' 'x,-z,y' '-z,y,-x' 'y,-x,z' '-x,-z,y' 'z,y,-x' '-y,-x,z' 'x,z,-y' '-z,-y,x' 'y,x,-z' '-z,-x,-y' 'y,z,x' '-x,-y,-z' 'z,x,y' '-y,-z,-x' 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 Na 0.00000 0.00000 0.00000 0.75000 0.01820 La 0.00000 0.00000 0.00000 0.19000 0.01820 Ca 0.00000 0.00000 0.00000 0.06000 0.01820 Nb 0.50000 0.50000 0.50000 0.50000 0.01340 Ti 0.50000 0.50000 0.50000 0.50000 0.01340 O 0.57900 0.00000 0.50000 0.25000 0.02900 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 0.01820 0.01820 0.01820 0.00000 0.00000 0.00000 La 0.01820 0.01820 0.01820 0.00000 0.00000 0.00000 Ca 0.01820 0.01820 0.01820 0.00000 0.00000 0.00000 Nb 0.01340 0.01340 0.01340 0.00000 0.00000 0.00000 Ti 0.01340 0.01340 0.01340 0.00000 0.00000 0.00000 O 0.02500 0.01200 0.05000 0.00000 0.00000 0.00000