data_global _amcsd_formula_title 'HgBa2Ca2Cu3O8+delta' loop_ _publ_author_name 'Finger L W' 'Hazen R M' 'Downs R T' 'Meng R L' 'Chu C W' _journal_name_full 'Physica C' _journal_volume 226 _journal_year 1994 _journal_page_first 216 _journal_page_last 221 _publ_section_title ; Crystal chemistry of HgBa2CaCu2O8+d and HgBa2Ca2Cu3O8+d Single-crystal X-ray diffraction results Sample: Hg-1223 superconductor ; _database_code_amcsd 0015066 _chemical_formula_sum 'Hg.82 Cu3.18 Ba2 Ca2 O12.13' _cell_length_a 3.842 _cell_length_b 3.842 _cell_length_c 15.832 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 233.696 _exptl_crystal_density_diffrn 6.505 _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 _atom_site_U_iso_or_equiv Hg 0.00000 0.00000 0.00000 0.82000 0.02140 Cu 0.00000 0.00000 0.00000 0.18000 0.02140 Ba 0.50000 0.50000 0.17491 1.00000 0.00608 Ca 0.50000 0.50000 0.39758 1.00000 0.00342 Cu1 0.00000 0.00000 0.50000 1.00000 0.00253 Cu2 0.00000 0.00000 0.30068 1.00000 0.00241 O1 0.00000 0.50000 0.50000 1.00000 0.01672 O2 0.50000 0.00000 0.30600 1.00000 0.00583 O3 0.00000 0.00000 0.12280 1.00000 0.02178 O4 0.50000 0.36000 0.00000 1.00000 0.01013 O5 0.50000 0.50000 0.00000 0.13000 0.01013 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hg 0.01935 0.01935 0.02565 0.00000 0.00000 0.00000 Cu 0.01935 0.01935 0.02565 0.00000 0.00000 0.00000 Ba 0.00577 0.00577 0.00660 0.00000 0.00000 0.00000 Ca 0.00297 0.00297 0.00419 0.00000 0.00000 0.00000 Cu1 0.00086 0.00086 0.00584 0.00000 0.00000 0.00000 Cu2 0.00040 0.00040 0.00648 0.00000 0.00000 0.00000 O1 0.01264 0.01264 0.02489 0.00000 0.00000 0.00000 O2 0.00565 0.00565 0.00635 0.00000 0.00000 0.00000 O3 0.01599 0.01599 0.03340 0.00000 0.00000 0.00000