data_global _amcsd_formula_title 'Ba2 Ca Cu2 O8 Tl1.81' loop_ _publ_author_name 'Michel C' 'Martin C' 'Hervieu M' 'Maignan A' 'Provost J' 'Huve M' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 96 _journal_year 1992 _journal_page_first 271 _journal_page_last 286 _publ_section_title ; Thallium nonstoichiometry in 2212-thallium cuprate _cod_database_code 1001533 ; _database_code_amcsd 0013725 _chemical_formula_sum 'Tl1.81 Ca Ba2 Cu2 O8' _cell_length_a 3.8489 _cell_length_b 3.8489 _cell_length_c 29.3153 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 434.278 _exptl_crystal_density_diffrn 7.187 _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 0.50000 0.50000 0.21320 0.86000 Ca1 0.50000 0.50000 0.21320 0.04500 Ba1 0.00000 0.00000 0.12130 1.00000 Ca2 0.00000 0.00000 0.00000 0.91000 Tl2 0.00000 0.00000 0.00000 0.09000 Cu1 0.50000 0.50000 0.05450 1.00000 O1 0.00000 0.50000 0.05100 1.00000 O2 0.50000 0.50000 0.14610 1.00000 O3 0.50000 0.50000 0.28380 1.00000