data_global _amcsd_formula_title 'Ba2YCu3O6.9' loop_ _publ_author_name 'Williams A' 'Kwei G' 'Dreele R' 'Larson A' 'Raistrick I' 'Bish D' _journal_name_full 'Physical Review' _journal_volume B37 _journal_year 1988 _journal_page_first 7960 _journal_page_last 7962 _publ_section_title ; Joint X-ray and neutron refinement of the structure of superconducting YBa2Cu3O7-x: precision structure, anisotropic thermal parameters, strain and cation disorder _cod_database_code 1000030 ; _database_code_amcsd 0015238 _chemical_formula_sum 'Y Ba2 Cu3 O6.91' _cell_length_a 3.82030 _cell_length_b 3.88548 _cell_length_c 11.68349 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 173.426 _exptl_crystal_density_diffrn 6.365 _symmetry_space_group_name_H-M 'P m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,z' '-x,y,-z' '-x,y,z' 'x,-y,-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 Y 0.50000 0.50000 0.50000 1.00000 Ba 0.50000 0.50000 0.18393 1.00000 Cu1 0.00000 0.00000 0.00000 1.00000 Cu2 0.00000 0.00000 0.35501 1.00000 O1 0.00000 0.50000 0.00000 0.91000 O2 0.50000 0.00000 0.37819 1.00000 O3 0.00000 0.50000 0.37693 1.00000 O4 0.00000 0.00000 0.15840 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 Y 0.00850 0.01060 0.00850 0.00000 0.00000 0.00000 Ba 0.00780 0.00960 0.01980 0.00000 0.00000 0.00000 Cu1 0.00800 0.01150 0.01500 0.00000 0.00000 0.00000 Cu2 0.00330 0.00360 0.02070 0.00000 0.00000 0.00000 O1 0.01610 0.01040 0.00800 0.00000 0.00000 0.00000 O2 0.00390 0.00680 0.02030 0.00000 0.00000 0.00000 O3 0.01090 0.00840 0.00560 0.00000 0.00000 0.00000 O4 0.01620 0.01230 0.00970 0.00000 0.00000 0.00000