data_global _amcsd_formula_title 'Ba2 Cu3 O6.877 Y' loop_ _publ_author_name 'Sullivan J' 'Bordet P' 'Marezio M' 'Takenaka K' 'Uchida S' _journal_name_full 'Physical Review' _journal_volume B48 _journal_year 1993 _journal_page_first 10638 _journal_page_last 10641 _publ_section_title ; Electron-density Fourier maps of an untwinned YBa2Cu3O6.877 single crystal by x-ray-diffraction data _cod_database_code 1008649 ; _database_code_amcsd 0016537 _chemical_formula_sum 'Y Ba2 Cu3 O6.877' _cell_length_a 3.8184 _cell_length_b 3.8857 _cell_length_c 11.701 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 173.610 _exptl_crystal_density_diffrn 6.353 _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 Y1 0.50000 0.50000 0.50000 1.00000 Ba1 0.50000 0.50000 0.18558 1.00000 Cu1 0.00000 0.00000 0.00000 1.00000 Cu2 0.00000 0.00000 0.35588 1.00000 O1 0.00000 0.00000 0.15800 1.00000 O2 0.50000 0.00000 0.37877 1.00000 O3 0.00000 0.50000 0.37792 1.00000 O4 0.00000 0.50000 0.00000 0.87700 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 Y1 0.00479 0.00526 0.00610 0.00000 0.00000 0.00000 Ba1 0.00879 0.00744 0.00889 0.00000 0.00000 0.00000 Cu1 0.00818 0.00751 0.00554 0.00000 0.00000 0.00000 Cu2 0.00454 0.00493 0.00929 0.00000 0.00000 0.00000 O1 0.01210 0.01310 0.00820 0.00000 0.00000 0.00000 O2 0.00510 0.00820 0.01250 0.00000 0.00000 0.00000 O3 0.00740 0.00530 0.01010 0.00000 0.00000 0.00000 O4 0.02700 0.01050 0.01310 0.00000 0.00000 0.00000