data_global _amcsd_formula_title 'Ca0.48 Cu2 O6.96 Pr0.52 Sr2 Tl0.94' loop_ _publ_author_name 'Sundaresan A' 'Michel C' 'Raveau B' 'Huong P' _journal_name_full 'Chemistry of Materials' _journal_volume 9 _journal_year 1997 _journal_page_first 2212 _journal_page_last 2217 _publ_section_title ; Charge-transfer-induced insulator-superconductor transition in TlBa2-xSrxCa0.4Pr0.6Cu2O7-d: a joint neutron/X ray Rietveld refinement, infrared absorption, and Raman scattering studies _cod_database_code 1001792 ; _database_code_amcsd 0012215 _chemical_formula_sum 'Tl.94 Sr2 (Ca.48 Pr.52) Cu2 O6.96' _cell_length_a 3.82620 _cell_length_b 3.82620 _cell_length_c 12.1262 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 177.525 _exptl_crystal_density_diffrn 6.532 _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 0.00000 0.07300 0.00000 0.23500 Sr1 0.50000 0.50000 0.21010 1.00000 Ca1 0.50000 0.50000 0.50000 0.48000 Pr1 0.50000 0.50000 0.50000 0.52000 Cu1 0.00000 0.00000 0.35800 1.00000 O1 0.00000 0.00000 0.16970 1.00000 O2 0.50000 0.00000 0.36930 1.00000 O3 0.50000 0.40200 0.00000 0.24000