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 = 673 K
;
_database_code_amcsd 0007319
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.5942
_cell_length_b 8.6018
_cell_length_c 5.2752
_cell_angle_alpha 90
_cell_angle_beta 110.169
_cell_angle_gamma 90
_cell_volume 408.653
_exptl_crystal_density_diffrn      3.719
_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   0.26910   0.25000   0.04200
GaM1   0.00000   0.90011   0.25000   0.01160
Si   0.29621   0.09094   0.25869   0.00980
O1   0.11410   0.08360   0.14330   0.01230
O2   0.36570   0.26060   0.32140   0.01920
O3   0.35610  -0.00040   0.04720   0.01980
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 0.04900 0.04400 0.02900 0.00000 0.01000 0.00000
GaM1 0.01140 0.01150 0.01120 0.00000 0.00312 0.00000
Si 0.00940 0.01090 0.00880 -0.00160 0.00270 -0.00020
O1 0.00940 0.01430 0.01250 -0.00150 0.00310 0.00050
O2 0.02150 0.01420 0.02370 -0.00600 0.01030 -0.00340
O3 0.01410 0.03040 0.01500 -0.00060 0.00520 -0.00780