data_1100045 _chemical_name_systematic ; Lithium Aluminium Boron Oxide (1/1/2/5) ; _chemical_formula_structural 'Li Al B2 O5' _chemical_formula_sum 'Al B2 Li O5' _publ_section_title ; Ab initio structure determination of new compound LiAlB~2~O~5~ ; loop_ _publ_author_name 'He, M' 'Chen, X' 'Lan, Y' 'Li, H' 'Xu, Y' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 156 _journal_year 2001 _journal_page_first 181 _journal_page_last 184 _cell_length_a 9.9096(1) _cell_length_b 10.0634(1) _cell_length_c 9.3552(1) _cell_angle_alpha 90 _cell_angle_beta 120.0681(3) _cell_angle_gamma 90 _cell_volume 807.39 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 2.000 B3+ 3.000 Li1+ 1.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _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_attached_hydrogens _atom_site_calc_flag Al1 Al3+ 8 f 0.1948(2) 0.1523(2) 0.1510(2) 1. 0 d B1 B3+ 8 f -0.0662(7) 0.3266(7) -0.0308(8) 1. 0 d B2 B3+ 8 f 0.2341(8) -0.0050(6) 0.4071(8) 1. 0 d Li1 Li1+ 4 e 0. 0.378(1) 0.25 1. 0 d Li2 Li1+ 4 e 0. 0.159(2) 0.75 1. 0 d O1 O2- 8 f 0.0582(4) 0.2754(3) 0.1104(4) 1. 0 d O2 O2- 8 f -0.1232(3) 0.2944(3) -0.1897(3) 1. 0 d O3 O2- 8 f -0.1386(4) 0.4271(3) 0.0238(4) 1. 0 d O4 O2- 8 f 0.1581(4) 0.0184(3) 0.2428(4) 1. 0 d O5 O2- 8 f 0.1846(4) 0.1071(3) -0.0311(4) 1. 0 d _refine_ls_R_factor_all 0.07