data_MgB2 _audit_creation_date '2002-02-11' # Crystal Data _chemical_formula_sum 'Mg B2' # Publication Data _journal_name_full 'J. Appl. Chem. USSR, engl. trans.' _journal_coden_ASTM JAPUAW _journal_volume 44 _journal_year 1971 _journal_page_first 970 _journal_page_last 974 # Unit Cell Data _cell_length_a 3.085 _cell_length_b 3.085 _cell_length_c 3.523 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120. _cell_volume 29.04 _cell_formula_units_Z 1 # Space Group _symmetry_space_group_name_H-M 'P 6/m m m' _symmetry_Int_Tables_number 191 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-x,-y,z' 'y,-x+y,z' 'x-y,x,z' 'y,x,-z' 'x-y,-y,-z' '-x,-x+y,-z' '-y,-x,-z' '-x+y,y,-z' 'x,x-y,-z' '-x,-y,-z' 'y,-x+y,-z' 'x-y,x,-z' 'x,y,-z' '-y,x-y,-z' '-x+y,-x,-z' '-y,-x,z' '-x+y,y,z' 'x,x-y,z' 'y,x,z' 'x-y,-y,z' '-x,-x+y,z' # Atomic Coordinates loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_type_symbol Mg 1 a 0 0 0 1 Mg B 2 d 0.3333 0.6667 0.5000 1 B