data_global _amcsd_formula_title 'Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22' loop_ _publ_author_name 'Labbe P' 'Ledesert M' 'Maignan A' 'Martin C' 'Leligny H' 'Raveau B' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 51 _journal_year 1995 _journal_page_first 18 _journal_page_last 22 _publ_section_title ; Single crystal study of the 'BaSr' 1212 superconductor Tl1+xBaSrCa1-xCu2O7-d _cod_database_code 1001659 ; _database_code_amcsd 0009886 _chemical_formula_sum 'Tl1.22 Ca.78 (Ba1.04 Sr.96) Cu2 O7' _cell_length_a 3.8234 _cell_length_b 3.8234 _cell_length_c 12.384 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 181.034 _exptl_crystal_density_diffrn 6.848 _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 Tl1 0.08620 0.00000 0.00000 0.25000 Ca1 0.50000 0.50000 0.50000 0.78000 Tl2 0.50000 0.50000 0.50000 0.22000 Ba1 0.50000 0.50000 0.21280 0.52000 Sr1 0.50000 0.50000 0.21280 0.48000 Cu1 0.00000 0.00000 0.36750 1.00000 O1 0.50000 0.00000 0.37490 1.00000 O2 0.00000 0.00000 0.16400 1.00000 O3 0.50000 0.50000 0.00000 1.00000