data_global _chemical_name_mineral 'Urea' loop_ _publ_author_name 'Guth H' 'Heger G' 'Klein S' 'Treutmann W' 'Scheringer C' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 153 _journal_year 1980 _journal_page_first 237 _journal_page_last 254 _publ_section_title ; Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei 60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K Sample: T = 60 K ; _database_code_amcsd 0010834 _chemical_formula_sum 'C O N2 H4' _cell_length_a 5.572 _cell_length_b 5.572 _cell_length_c 4.686 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 145.487 _exptl_crystal_density_diffrn 1.371 _symmetry_space_group_name_H-M 'P -4 21 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' 'y,-x,-z' '1/2-x,1/2+y,-z' '-x,-y,z' '1/2+y,1/2+x,z' '-y,x,-z' '1/2+x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.00000 0.50000 0.32650 O 0.00000 0.50000 0.59490 N 0.14550 0.64550 0.17700 H1 0.25710 0.75710 0.28080 H2 0.14330 0.64330 -0.04110 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 C 0.00840 0.00840 0.00800 0.00020 0.00000 0.00000 O 0.01140 0.01140 0.00870 -0.00010 0.00000 0.00000 N 0.01560 0.01560 0.01210 -0.00600 0.00020 0.00020 H1 0.03070 0.03070 0.02330 -0.01180 -0.00070 -0.00070 H2 0.03260 0.03260 0.01840 -0.00860 0.00210 0.00210