data_global _amcsd_formula_title 'LiGaSi2O6' loop_ _publ_author_name 'Bianchi R' 'Forni A' 'Camara F' 'Oberti R' 'Ohashi H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 34 _journal_year 2007 _journal_page_first 519 _journal_page_last 527 _publ_section_title ; Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions ; _database_code_amcsd 0009097 _chemical_formula_sum 'Li Ga Si2 O6' _cell_length_a 9.563 _cell_length_b 8.571 _cell_length_c 5.269 _cell_angle_alpha 90 _cell_angle_beta 110.273 _cell_angle_gamma 90 _cell_volume 405.117 _exptl_crystal_density_diffrn 3.752 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Li 0.00000 0.26590 0.25000 Ga 0.00000 0.90154 0.25000 Si 0.29664 0.09101 0.26083 O1 0.11357 0.08388 0.14400 O2 0.36573 0.26183 0.32382 O3 0.35701 -0.00040 0.04929 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 Li 0.02073 0.02381 0.01633 0.00000 0.00741 0.00000 Ga 0.00521 0.00576 0.00458 0.00000 0.00151 0.00000 Si 0.00445 0.00591 0.00412 -0.00084 0.00143 -0.00039 O1 0.00451 0.00762 0.00645 -0.00049 0.00152 0.00005 O2 0.01068 0.00674 0.01304 -0.00360 0.00564 -0.00198 O3 0.00705 0.01711 0.00708 0.00000 0.00240 -0.00628