data_global _amcsd_formula_title 'Ba2 Ca0.5 Cu2 Nd0.5 O6.86 Tl0.95' loop_ _publ_author_name 'Michel C' 'Suard E' 'Caignaert V' 'Martin C' 'Maignan A' 'Hervieu M' 'Raveau B' _journal_name_full 'Physica C' _journal_volume 178 _journal_year 1991 _journal_page_first 29 _journal_page_last 36 _publ_section_title ; Neutron diffraction structure determination of the "1212"-series TlBa2Ca1-xNdxCu2O7-d _cod_database_code 1001485 ; _database_code_amcsd 0015023 _chemical_formula_sum 'Tl.948 Ba2 (Ca.5 Nd.5) Cu2 O6.86' _cell_length_a 3.87677 _cell_length_b 3.87677 _cell_length_c 12.6045 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 189.437 _exptl_crystal_density_diffrn 6.990 _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 0.07710 0.00000 0.00000 0.23700 Ba1 0.50000 0.50000 0.21340 1.00000 Ca1 0.50000 0.50000 0.50000 0.50000 Nd1 0.50000 0.50000 0.50000 0.50000 Cu1 0.00000 0.00000 0.36960 1.00000 O1 0.00000 0.50000 0.37800 1.00000 O2 0.00000 0.00000 0.16130 1.00000 O3 0.57120 0.50000 0.00000 0.21500