data_global _amcsd_formula_title 'HgB4O7' loop_ _publ_author_name 'Weil M' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 59 _journal_year 2003 _journal_page_first i40 _journal_page_last i42 _publ_section_title ; HgB4O7, a member of the isotypic MIIB4O7 family (MII = Mg, Mn, Zn, Cd) ; _database_code_amcsd 0010401 _chemical_formula_sum 'Hg B4 O7' _cell_length_a 8.3994 _cell_length_b 8.8066 _cell_length_c 14.1370 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1045.716 _exptl_crystal_density_diffrn 4.520 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Hg 0.13938 0.11225 0.11693 0.01136 B1 0.45420 0.28100 0.06160 0.00790 B2 0.51090 0.32940 0.23480 0.00790 B3 0.51650 0.06320 0.16090 0.00760 B4 0.71760 0.14870 0.04890 0.00840 O1 0.04260 0.41730 0.18950 0.01060 O2 0.40030 0.13320 0.09330 0.00820 O3 0.36270 0.36460 -0.00640 0.01200 O4 0.46510 0.38340 0.14740 0.01040 O5 0.52880 0.17300 0.24480 0.01130 O6 0.61530 0.26500 0.02080 0.00980 O7 0.67250 0.05260 0.11800 0.01290 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 0.01536 0.01114 0.00757 -0.00247 0.00404 0.00182 B1 0.01000 0.00870 0.00500 0.00020 -0.00140 0.00120 B2 0.01100 0.00840 0.00450 0.00150 -0.00080 -0.00170 B3 0.01100 0.01000 0.00160 0.00000 -0.00010 -0.00040 B4 0.01200 0.00980 0.00370 -0.00080 0.00100 -0.00130 O1 0.01810 0.00940 0.00420 0.00320 0.00090 0.00190 O2 0.00880 0.01100 0.00490 -0.00150 0.00010 0.00530 O3 0.01290 0.01160 0.01150 -0.00180 -0.00480 0.00660 O4 0.01940 0.00650 0.00530 0.00220 -0.00190 0.00130 O5 0.02220 0.00570 0.00590 0.00120 -0.00400 -0.00140 O6 0.00940 0.00990 0.01010 0.00260 0.00300 0.00510 O7 0.01300 0.01740 0.00830 0.00590 0.00330 0.00670