data_global _chemical_name_mineral 'Moschelite' loop_ _publ_author_name 'Kars M' 'Roisnel T' 'Dorcet V' 'Rebbah A' 'Carlos O D L' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 68 _journal_year 2012 _journal_page_first i11 _journal_page_last i11 _publ_section_title ; Redetermination of Hg2I2 ; _database_code_amcsd 0018645 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Hg I' _cell_length_a 4.8974 _cell_length_b 4.8974 _cell_length_c 11.649 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 279.396 _exptl_crystal_density_diffrn 7.786 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Hg 0.00000 0.00000 0.11118 0.02630 I 0.00000 0.00000 0.34524 0.02070 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 0.03560 0.03560 0.00780 0.00000 0.00000 0.00000 I 0.02710 0.02710 0.00790 0.00000 0.00000 0.00000