data_global _amcsd_formula_title 'Ba2 Ca2 Cu3 Hg O8.16' loop_ _publ_author_name 'Armstrong A' 'David W' 'Gameson I' 'Edwards P' 'Capponi J' 'Bordet P' 'Marezio M' _journal_name_full 'Physical Review' _journal_volume B52 _journal_year 1995 _journal_page_first 15551 _journal_page_last 15557 _publ_section_title ; Pressure-induced structural changes in superconducting Hg Ba2 Ca(n-1)Cu(n) O(2n+2+d) (n=1,2,3) compounds _cod_database_code 1008865 ; _database_code_amcsd 0016733 _chemical_formula_sum 'Hg Ba2 Ca2 Cu3 O8.16' _cell_length_a 3.7608 _cell_length_b 3.7608 _cell_length_c 15.018 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 212.409 _exptl_crystal_density_diffrn 6.853 _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 Hg1 0.00000 0.00000 0.00000 1.00000 Ba1 0.50000 0.50000 0.16510 1.00000 Ca1 0.50000 0.50000 0.39310 1.00000 Cu1 0.00000 0.00000 0.50000 1.00000 Cu2 0.00000 0.00000 0.29340 1.00000 O1 0.00000 0.50000 0.50000 1.00000 O2 0.50000 0.00000 0.30030 1.00000 O3 0.00000 0.00000 0.13090 1.00000 O4 0.50000 0.50000 0.00000 0.16000