data_global _amcsd_formula_title 'Nd1.8 Ni O3.72 Sr0.2' loop_ _publ_author_name 'Medarde M' 'Rodriguez-Carvajal J' 'Vallet-Regi M' 'Gonzalez-Calbet J' 'Alonso J' _journal_name_full 'Physical Review B - Condensed Matter' _journal_volume 49 _journal_year 1994 _journal_page_first 8591 _journal_page_last 8599 _publ_section_title ; Crystal structure and microstructure of Nd1.8 Sr0.2 NiO3.72: a K2 Ni F4- type nickelate with monoclinic symmetry and ordered oxygen vacancies _cod_database_code 1006140 ; _database_code_amcsd 0015288 _chemical_formula_sum '(Nd1.8 Sr.2) Ni O3.7' _cell_length_a 5.3578 _cell_length_b 5.4394 _cell_length_c 12.250 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.788 _cell_volume 356.971 _exptl_crystal_density_diffrn 7.351 _symmetry_space_group_name_H-M 'B 1 1 2/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '1/2-x,1/2-y,z' '-x,1/2-y,1/2+z' '1/2+x,1/2+y,-z' '+x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd1 0.00000 -0.00800 0.36260 0.90000 Sr1 0.00000 -0.00800 0.36260 0.10000 Ni1 0.00000 0.00000 0.00000 1.00000 O1 0.25000 0.25000 -0.01100 0.76000 O2 0.25000 0.25000 0.48900 0.94000 O3 0.00000 0.05300 0.17810 1.00000