data_global _amcsd_formula_title 'Ba2 Ca1.856 Cu3.276 O10 Tl1.864' loop_ _publ_author_name 'Sinclair D' 'Aranda M' 'Attfield P' 'Rodriguez-Carvajal J' _journal_name_full 'Physica C' _journal_volume 225 _journal_year 1994 _journal_page_first 307 _journal_page_last 316 _publ_section_title ; Cation distribution and composition of the Tl-2223 superconductor from combined powder neutron and resonant X-ray diffraction _cod_database_code 1006076 ; _database_code_amcsd 0015064 _chemical_formula_sum 'Tl1.864 Cu3.276 Ba2 Ca1.856 O10' _cell_length_a 3.85174 _cell_length_b 3.85174 _cell_length_c 35.65889 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 529.032 _exptl_crystal_density_diffrn 6.894 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,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' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,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 Tl1 0.52760 0.52760 0.22079 0.21500 Cu1 0.50000 0.50000 0.21450 0.13800 Ba1 0.00000 0.00000 0.14530 1.00000 Ca1 0.00000 0.00000 0.04677 0.92800 Tl2 0.00000 0.00000 0.04677 0.07200 Cu2 0.50000 0.50000 0.00000 1.00000 Cu3 0.50000 0.50000 0.08879 1.00000 O1 0.50000 0.00000 0.00000 1.00000 O2 0.50000 0.00000 0.08850 1.00000 O3 0.50000 0.50000 0.16400 1.00000 O4 0.08190 0.08190 0.22440 0.25000