data_global _amcsd_formula_title 'Ba2.1 Cu3 O6 Y0.9' loop_ _publ_author_name 'Bordet P' 'Chaillout C' 'Capponi J' 'Chenavas J' 'Marezio M' _journal_name_full 'Nature' _journal_volume 327 _journal_year 1987 _journal_page_first 687 _journal_page_last 689 _publ_section_title ; Crystal structure of Y0.9 Ba2.1 Cu3 O6, a compound related to the high-Tc superconductor Y Ba2 Cu3 O7. _cod_database_code 1008355 ; _database_code_amcsd 0016266 _chemical_formula_sum 'Ba2.11 Y.89 Cu3 O6' _cell_length_a 3.8715 _cell_length_b 3.8715 _cell_length_c 11.738 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 175.935 _exptl_crystal_density_diffrn 6.187 _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 Ba1 0.50000 0.50000 0.19210 1.00000 Y1 0.50000 0.50000 0.50000 0.89000 Ba2 0.50000 0.50000 0.50000 0.11000 Cu1 0.00000 0.00000 0.00000 1.00000 Cu2 0.00000 0.00000 0.36050 1.00000 O1 0.00000 0.00000 0.15400 1.00000 O2 0.50000 0.00000 0.37940 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 Ba1 0.01050 0.01050 0.01480 0.00000 0.00000 0.00000 Y1 0.00510 0.00510 0.01110 0.00000 0.00000 0.00000 Ba2 0.00510 0.00510 0.01110 0.00000 0.00000 0.00000 Cu1 0.01930 0.01930 0.01700 0.00000 0.00000 0.00000 Cu2 0.00290 0.00290 0.01290 0.00000 0.00000 0.00000 O1 0.01800 0.01800 0.01000 0.00000 0.00000 0.00000 O2 0.00300 0.00900 0.01500 0.00000 0.00000 0.00000