data_global _amcsd_formula_title 'La2NiO4' loop_ _publ_author_name 'Choisnet J' 'Bassat J' 'Pilliere H' 'Odier P' 'Leblanc M' _journal_name_full 'Solid State Communications' _journal_volume 66 _journal_year 1988 _journal_page_first 1245 _journal_page_last 1249 _publ_section_title ; A re-investigation of the crystal structure of La2NiO4 Non stoichiometry and "LaO" layers _cod_database_code 1000250 ; _database_code_amcsd 0015457 _chemical_formula_sum 'La1.9 Ni O3.93' _cell_length_a 3.869 _cell_length_b 3.869 _cell_length_c 12.664 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 189.569 _exptl_crystal_density_diffrn 6.753 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,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' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,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' '-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 _atom_site_occupancy La1 0.00000 0.00000 0.37170 0.95000 Ni1 0.00000 0.00000 0.00000 1.00000 O1 0.00000 0.00000 0.17710 0.96500 O2 0.50000 0.00000 0.00000 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 La1 0.01070 0.01070 0.00330 0.00000 0.00000 0.00000 Ni1 0.00890 0.00890 0.01240 0.00000 0.00000 0.00000 O1 0.04170 0.00070 0.00610 0.00000 0.00000 0.00000 O2 0.01460 0.01600 0.01900 0.00000 0.00000 0.00000