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 = 973 K
;
_database_code_amcsd 0007322
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.6173
_cell_length_b 8.6313
_cell_length_c 5.2804
_cell_angle_alpha 90
_cell_angle_beta 110.118
_cell_angle_gamma 90
_cell_volume 411.581
_exptl_crystal_density_diffrn      3.693
_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   0.27050   0.25000   0.05300
GaM1   0.00000   0.89887   0.25000   0.01639
Si   0.29588   0.09062   0.25713   0.01350
O1   0.11431   0.08300   0.14220   0.01720
O2   0.36560   0.25930   0.32010   0.02650
O3   0.35560  -0.00060   0.04530   0.02590
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 0.06100 0.05500 0.04100 0.00000 0.01500 0.00000
GaM1 0.01680 0.01690 0.01480 0.00000 0.00450 0.00000
Si 0.01330 0.01460 0.01240 -0.00190 0.00430 -0.00060
O1 0.01370 0.02150 0.01540 -0.00080 0.00370 0.00080
O2 0.02840 0.02090 0.03240 -0.00930 0.01320 -0.00520
O3 0.01850 0.04050 0.01910 -0.00120 0.00700 -0.01260