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 = 773 K
;
_database_code_amcsd 0007320
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.5997
_cell_length_b 8.6121
_cell_length_c 5.2763
_cell_angle_alpha 90
_cell_angle_beta 110.130
_cell_angle_gamma 90
_cell_volume 409.564
_exptl_crystal_density_diffrn      3.711
_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   0.26970   0.25000   0.04500
GaM1   0.00000   0.89975   0.25000   0.01330
Si   0.29617   0.09076   0.25827   0.01120
O1   0.11404   0.08337   0.14260   0.01380
O2   0.36560   0.26030   0.32040   0.02190
O3   0.35610  -0.00010   0.04660   0.02180
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 0.04300 0.05700 0.03100 0.00000 0.00800 0.00000
GaM1 0.01320 0.01340 0.01260 0.00000 0.00353 0.00000
Si 0.01020 0.01250 0.01050 -0.00170 0.00310 -0.00090
O1 0.01050 0.01540 0.01420 -0.00250 0.00280 -0.00040
O2 0.02330 0.01660 0.02790 -0.00730 0.01120 -0.00430
O3 0.01550 0.03170 0.01860 0.00020 0.00620 -0.00940