data_global _amcsd_formula_title 'LiGaSi2O6' loop_ _publ_author_name 'Camara F' 'Nestola F' 'Angel R J' 'Ohashi H' _journal_name_full 'European Journal of Mineralogy' _journal_volume 21 _journal_year 2009 _journal_page_first 599 _journal_page_last 614 _publ_section_title ; Spontaneous strain variations through the low-temperature displacive phase transition of LiGaSi2O6 clinopyroxene Note: T = 150 K ; _database_code_amcsd 0007304 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Li Ga Si2 O6' _cell_length_a 9.5134 _cell_length_b 8.5705 _cell_length_c 5.2372 _cell_angle_alpha 90 _cell_angle_beta 109.91 _cell_angle_gamma 90 _cell_volume 401.490 _exptl_crystal_density_diffrn 3.786 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 LiM2 0.24990 0.01360 0.23450 0.00750 GaM1 0.25016 0.65080 0.23462 0.00380 SiA 0.04771 0.34107 0.27228 0.00293 SiB 0.54903 0.84039 0.24795 0.00292 O1A 0.86429 0.33168 0.15890 0.00420 O1B 0.36520 0.83321 0.12890 0.00470 O2A 0.11509 0.51221 0.30950 0.00600 O2B 0.62150 0.00617 0.35140 0.00600 O3A 0.10922 0.26567 0.57730 0.00620 O3B 0.60625 0.72190 0.50660 0.00690 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 LiM2 0.00770 0.01520 0.00040 -0.00100 0.00210 -0.00070 GaM1 0.00410 0.00357 0.00375 -0.00009 0.00136 0.00001 SiA 0.00360 0.00320 0.00250 -0.00030 0.00160 0.00010 SiB 0.00350 0.00270 0.00280 0.00000 0.00140 0.00010 O1A 0.00400 0.00570 0.00310 -0.00090 0.00150 -0.00030 O1B 0.00410 0.00680 0.00330 -0.00020 0.00140 -0.00050 O2A 0.00640 0.00510 0.00700 -0.00110 0.00290 -0.00020 O2B 0.00740 0.00460 0.00730 -0.00190 0.00420 -0.00110 O3A 0.00480 0.00860 0.00580 0.00050 0.00260 0.00310 O3B 0.00500 0.00950 0.00610 0.00020 0.00170 0.00170