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 = 383 K
;
_database_code_amcsd 0007315
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.5666
_cell_length_b 8.5753
_cell_length_c 5.2691
_cell_angle_alpha 90
_cell_angle_beta 110.219
_cell_angle_gamma 90
_cell_volume 405.622
_exptl_crystal_density_diffrn      3.747
_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
_atom_site_U_iso_or_equiv
LiM2   0.00000   0.26610   0.25000   0.02110
GaM1   0.00000   0.90130   0.25000   0.00710
Si   0.29653   0.09111   0.26041   0.00630
O1   0.11359   0.08413   0.14410   0.00780
O2   0.36590   0.26180   0.32330   0.01230
O3   0.35676  -0.00030   0.04930   0.01320
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 0.02400 0.02100 0.02200 0.00000 0.01200 0.00000
GaM1 0.00700 0.00650 0.00750 0.00000 0.00218 0.00000
Si 0.00630 0.00620 0.00630 -0.00110 0.00220 -0.00050
O1 0.00680 0.00760 0.00870 -0.00090 0.00230 0.00030
O2 0.01230 0.00880 0.01690 -0.00280 0.00650 -0.00220
O3 0.00950 0.01850 0.01220 -0.00020 0.00450 -0.00470