data_global _amcsd_formula_title 'La0.515Ca0.485Ba2Cu2.36Al0.64O6.78' loop_ _publ_author_name 'Hartweg M' 'Nick B' 'Walz L' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 2001 _journal_page_last 2003 _publ_section_title ; Structure of (LaxCa1-x)Ba2Cu2(AlyCu10y)O6.78 with x = 0.52 and y = 0.64 ; _database_code_amcsd 0010194 _chemical_formula_sum '(La.515 Ca.485) Ba2 Cu2.36 Al.64 O6.78' _cell_length_a 3.908 _cell_length_b 3.908 _cell_length_c 11.647 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 177.878 _exptl_crystal_density_diffrn 5.987 _symmetry_space_group_name_H-M 'P 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-z' 'y,-x,-z' '-y,x,z' 'x,-y,z' '-x,y,-z' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-z' '-y,x,-z' 'y,-x,z' '-x,y,z' 'x,-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 La 0.50000 0.50000 0.50000 0.51500 0.00620 Ca 0.50000 0.50000 0.50000 0.48500 0.00620 Ba 0.50000 0.50000 0.19132 1.00000 0.01370 Cu1 0.00000 0.00000 0.00000 0.36000 0.03150 Al1 0.00000 0.00000 0.00000 0.64000 0.03150 Cu2 0.00000 0.00000 0.35360 1.00000 0.00610 O1a 0.09400 0.09400 0.13300 0.16200 0.02300 O1b 0.00000 0.00000 0.15700 0.35200 0.01700 O(2+3) 0.00000 0.50000 0.36390 1.00000 0.00840 O(4+5) 0.50000 0.00000 0.00000 0.39000 0.02300