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 = 200 K ; _database_code_amcsd 0007306 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Li Ga Si2 O6' _cell_length_a 9.5189 _cell_length_b 8.5722 _cell_length_c 5.2428 _cell_angle_alpha 90 _cell_angle_beta 109.93 _cell_angle_gamma 90 _cell_volume 402.180 _exptl_crystal_density_diffrn 3.779 _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 0.25050 0.01340 0.23640 0.01010 GaM1 0.25017 0.65083 0.23600 0.00437 SiA 0.04765 0.34101 0.27119 0.00347 SiB 0.54865 0.84054 0.24906 0.00345 O1A 0.86422 0.33200 0.15760 0.00500 O1B 0.36505 0.83324 0.13030 0.00490 O2A 0.11534 0.51200 0.31060 0.00730 O2B 0.62107 0.00690 0.34920 0.00660 O3A 0.10880 0.26465 0.57460 0.00750 O3B 0.60647 0.72440 0.51030 0.00800 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 0.00840 0.01740 0.00530 0.00000 0.00350 -0.00110 GaM1 0.00468 0.00391 0.00448 -0.00009 0.00150 0.00010 SiA 0.00410 0.00350 0.00330 -0.00070 0.00190 -0.00030 SiB 0.00400 0.00350 0.00310 0.00000 0.00160 0.00010 O1A 0.00510 0.00500 0.00540 -0.00060 0.00240 0.00010 O1B 0.00480 0.00560 0.00430 -0.00030 0.00150 -0.00030 O2A 0.00800 0.00610 0.00880 -0.00160 0.00430 -0.00080 O2B 0.00750 0.00560 0.00790 -0.00240 0.00420 -0.00130 O3A 0.00680 0.00880 0.00770 0.00040 0.00340 0.00320 O3B 0.00560 0.00940 0.00880 0.00180 0.00240 0.00250