data_global _chemical_name_mineral 'Methane hydrate' loop_ _publ_author_name 'Gutt C' 'Asmussen B' 'Press W' 'Johnson M R' 'Handa Y P' 'Tse J S' _journal_name_full 'Journal of Chemical Physics' _journal_volume 113 _journal_year 2000 _journal_page_first 4713 _journal_page_last 4721 _publ_section_title ; The structure of deuterated methane-hydrate Note: T = 2 K ; _database_code_amcsd 0019136 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'O23 H46 C4' _cell_length_a 11.821 _cell_length_b 11.821 _cell_length_c 11.821 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1651.820 _exptl_crystal_density_diffrn 0.930 _symmetry_space_group_name_H-M 'P m 3 n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'z,-x,y' '-y,z,-x' 'x,-y,z' '-z,x,-y' 'y,-z,x' '-x,y,-z' '1/2+x,1/2-z,1/2-y' '1/2-z,1/2+y,1/2+x' '1/2+y,1/2-x,1/2-z' '1/2-x,1/2+z,1/2+y' '1/2+z,1/2-y,1/2-x' '1/2-y,1/2+x,1/2+z' '1/2+x,1/2+z,1/2+y' '1/2-z,1/2-y,1/2-x' '1/2+y,1/2+x,1/2+z' '1/2-x,1/2-z,1/2-y' '1/2+z,1/2+y,1/2+x' '1/2-y,1/2-x,1/2-z' 'z,x,-y' '-y,-z,x' 'x,y,-z' '-z,-x,y' 'y,z,-x' '-x,-y,z' '-z,x,y' 'y,-z,-x' '-x,y,z' 'z,-x,-y' '-y,z,x' 'x,-y,-z' '1/2-x,1/2+z,1/2-y' '1/2+z,1/2-y,1/2+x' '1/2-y,1/2+x,1/2-z' '1/2+x,1/2-z,1/2+y' '1/2-z,1/2+y,1/2-x' '1/2+y,1/2-x,1/2+z' '1/2-x,1/2-z,1/2+y' '1/2+z,1/2+y,1/2-x' '1/2-y,1/2-x,1/2+z' '1/2+x,1/2+z,1/2-y' '1/2-z,1/2-y,1/2+x' '1/2+y,1/2+x,1/2-z' '-z,-x,-y' 'y,z,x' '-x,-y,-z' 'z,x,y' '-y,-z,-x' 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 O1 0.18410 0.18410 0.18410 1.00000 0.00920 O2 0.00000 0.31000 0.11540 1.00000 0.00570 O3 0.00000 0.50000 0.25000 1.00000 0.00760 H1 0.23140 0.23140 0.23140 0.50000 0.01700 H2 0.00000 0.43050 0.20070 0.50000 0.01500 H3 0.00000 0.38010 0.16140 0.50000 0.01200 H4 0.00000 0.31570 0.03490 0.50000 0.01800 H5 0.06730 0.26620 0.13730 0.50000 0.02400 H6 0.11770 0.22570 0.15820 0.50000 0.01900 CH4-1 0.00000 0.00000 0.00000 1.00000 ? CH4-2 0.25000 0.50000 0.00000 1.00000 ?