data_global _amcsd_formula_title 'ErMnO3' loop_ _publ_author_name 'Van Aken B B' 'Meetsma A' 'Palstra T T M' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _journal_page_first i38 _journal_page_last i40 _publ_section_title ; Hexagonal ErMnO3 ; _database_code_amcsd 0010357 _chemical_formula_sum 'Er Mn O3' _cell_length_a 6.1121 _cell_length_b 6.1121 _cell_length_c 11.4200 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 369.469 _exptl_crystal_density_diffrn 7.286 _symmetry_space_group_name_H-M 'P 63 c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,z' 'x-y,x,1/2+z' '-y,-x,1/2+z' '-y,x-y,z' 'x-y,-y,z' '-x,-y,1/2+z' 'x,x-y,1/2+z' '-x+y,-x,z' 'y,x,z' 'y,-x+y,1/2+z' '-x+y,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 Er1 0.00000 0.00000 -0.22783 0.00840 Er2 0.33333 0.66667 0.22951 0.00890 Mn 0.00000 0.33960 -0.00248 0.00900 O1 0.00000 0.35930 -0.16450 0.01200 O2 0.00000 0.31130 0.16200 0.01200 O3 0.00000 0.00000 -0.02500 0.01000 O4 0.33333 0.66667 0.01610 0.01100 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 Er1 0.00930 0.00930 0.00670 0.00470 0.00000 0.00000 Er2 0.00900 0.00900 0.00880 0.00450 0.00000 0.00000 Mn 0.01220 0.01050 0.00480 0.00610 0.00000 0.00150 O1 0.03000 0.00800 0.00400 0.01500 0.00000 -0.00100 O2 0.01800 0.01200 0.00800 0.00900 0.00000 0.00100 O3 0.01000 0.01000 0.00900 0.00500 0.00000 0.00000 O4 0.01300 0.01300 0.00800 0.00660 0.00000 0.00000