data_global _amcsd_formula_title 'AlNbO4' loop_ _publ_author_name 'Ardit M' 'Dondi M' 'Cruciani G' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 910 _journal_page_last 917 _publ_section_title ; Structural stability, cation ordering, and local relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join Note: Sample label: N25 ; _database_code_amcsd 0019054 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Al.76 Nb O4 Cr.24' _cell_length_a 12.1881 _cell_length_b 3.7726 _cell_length_c 6.5033 _cell_angle_alpha 90 _cell_angle_beta 107.70 _cell_angle_gamma 90 _cell_volume 284.872 _exptl_crystal_density_diffrn 4.428 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Al1 0.19791 0.00000 0.31008 0.76000 0.01680 Nb1 0.19791 0.00000 0.31008 0.20000 0.01680 Nb2 0.10372 0.00000 0.73226 0.80000 0.00470 O1 0.13650 0.00000 0.01260 1.00000 0.02210 O2 0.05600 0.00000 0.36480 1.00000 0.01690 O3 0.36150 0.00000 0.29810 1.00000 0.00990 O4 0.26290 0.00000 0.64660 1.00000 0.00880 Cr1 0.19791 0.00000 0.31008 0.04000 0.01680 Cr2 0.10372 0.00000 0.73226 0.20000 0.00470