data_global _chemical_name_mineral 'Zincite' loop_ _publ_author_name 'Kihara K' 'Donnay G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 23 _journal_year 1985 _journal_page_first 647 _journal_page_last 654 _publ_section_title ; Anharmonic thermal vibrations in ZnO Model: 2-c, at T = 473 K ; _database_code_amcsd 0005204 _chemical_formula_sum 'Zn O' _cell_length_a 3.2533 _cell_length_b 3.2533 _cell_length_c 5.2073 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 47.730 _exptl_crystal_density_diffrn 5.663 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zn 0.33333 0.66667 0.00000 O 0.33333 0.66667 0.38200 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 Zn 0.02800 0.02800 0.00830 0.01400 0.00000 0.00000 O 0.02610 0.02610 0.00760 0.01305 0.00000 0.00000