data_global _amcsd_formula_title 'LiAlGe2O6' loop_ _publ_author_name 'Redhammer G J' 'Nestola F' 'Miletich R' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 1213 _journal_page_last 1218 _publ_section_title ; Synthetic LiAlGe2O6: The first pyroxene with P2_1/n symmetry Note: Sample #LAG ; _database_code_amcsd 0019067 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Li Al Ge2 O6' _cell_length_a 9.9015 _cell_length_b 8.4047 _cell_length_c 5.4036 _cell_angle_alpha 90 _cell_angle_beta 110.637 _cell_angle_gamma 90 _cell_volume 420.828 _exptl_crystal_density_diffrn 4.343 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Li1 0.50540 0.28310 0.79960 0.01700 Al3 0.49535 0.08642 0.24670 0.00140 Ge1 0.29282 0.58271 0.72816 0.00605 Ge2 0.28091 0.38669 0.22912 0.00529 O1 0.10450 0.57280 0.64570 0.00607 O2 0.36110 0.50680 0.05810 0.00870 O3 0.38760 0.75700 0.79900 0.00940 O4 0.35810 0.43580 0.56580 0.00800 O5 0.09140 0.40190 0.12750 0.00690 O6 0.32640 0.19070 0.21550 0.01050 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 Li1 0.01700 0.01700 0.01400 0.00300 0.00200 0.00500 Al3 0.00040 0.00170 0.00230 0.00030 0.00060 -0.00030 Ge1 0.00480 0.00600 0.00830 -0.00147 0.00337 -0.00150 Ge2 0.00430 0.00610 0.00590 0.00064 0.00222 -0.00010 O1 0.00400 0.00860 0.00450 -0.00060 0.00010 0.00050 O2 0.00700 0.01180 0.00690 -0.00150 0.00230 0.00230 O3 0.00910 0.00840 0.01060 -0.00360 0.00350 -0.00070 O4 0.00800 0.00930 0.00570 0.00210 0.00100 -0.00210 O5 0.00300 0.00930 0.00780 0.00020 0.00140 -0.00060 O6 0.00920 0.00650 0.01900 0.00230 0.00930 0.00030