data_global _amcsd_formula_title 'Ba Ca0.19 Er1.81 Ni O4.76' loop_ _publ_author_name 'Alonso J' 'Rasines I' 'Rodriguez-Carvajal J' 'Torrance J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 109 _journal_year 1994 _journal_page_first 231 _journal_page_last 240 _publ_section_title ; Hole and electron doping of R2BaNiO5 (R=rare earths) _cod_database_code 1006070 ; _database_code_amcsd 0013805 _chemical_formula_sum '(Ca.19 Er1.81) Ba Ni O4.76' _cell_length_a 3.7106 _cell_length_b 5.7461 _cell_length_c 11.3007 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 240.948 _exptl_crystal_density_diffrn 8.029 _symmetry_space_group_name_H-M 'I m m m' loop_ _space_group_symop_operation_xyz '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' '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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.50000 0.00000 0.20470 0.09500 Er1 0.50000 0.00000 0.20470 0.90500 Ba1 0.50000 0.50000 0.00000 1.00000 Ni1 0.00000 0.00000 0.00000 1.00000 O1 0.00000 0.24080 0.14870 1.00000 O2 0.50000 0.00000 0.00000 0.76000