data_global _amcsd_formula_title 'Ba2 Ca1.9 Cu3 O10.94 Tl1.82' loop_ _publ_author_name 'Hervieu M' 'Michel C' 'Maignan A' 'Martin C' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 74 _journal_year 1988 _journal_page_first 428 _journal_page_last 432 _publ_section_title ; The 125 K Superconductor Tl2-x Ba2 Ca2 Cu3 O10+d: A Tentative Structural Model _cod_database_code 1001366 ; _database_code_amcsd 0013617 _chemical_formula_sum 'Tl1.818 Ba2 Ca1.94 Cu3 O10.94' _cell_length_a 3.85 _cell_length_b 3.85 _cell_length_c 35.6 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 527.681 _exptl_crystal_density_diffrn 6.858 _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 0.00000 0.00000 0.21850 0.87900 Ba1 0.00000 0.00000 0.64280 1.00000 Ca1 0.00000 0.00000 0.54320 0.97000 Tl2 0.00000 0.00000 0.54320 0.03000 Cu1 0.00000 0.00000 0.00000 1.00000 Cu2 0.00000 0.00000 0.09950 1.00000 O1 0.00000 0.50000 0.00000 1.00000 O2 0.00000 0.00000 0.04900 0.47000 O3 0.00000 0.50000 0.09500 1.00000 O4 0.00000 0.00000 0.15500 1.00000 O5 0.00000 0.00000 0.71800 1.00000