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 = 363 K
;
_database_code_amcsd 0007314
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.5646
_cell_length_b 8.5738
_cell_length_c 5.2684
_cell_angle_alpha 90
_cell_angle_beta 110.221
_cell_angle_gamma 90
_cell_volume 405.407
_exptl_crystal_density_diffrn      3.749
_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   0.26650   0.25000   0.01980
GaM1   0.00000   0.90140   0.25000   0.00666
Si   0.29649   0.09107   0.26050   0.00620
O1   0.11341   0.08396   0.14400   0.00780
O2   0.36572   0.26180   0.32350   0.01200
O3   0.35683  -0.00020   0.04930   0.01240
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 0.02000 0.02300 0.01700 0.00000 0.00800 0.00000
GaM1 0.00650 0.00600 0.00710 0.00000 0.00189 0.00000
Si 0.00590 0.00630 0.00640 -0.00050 0.00200 -0.00020
O1 0.00690 0.00740 0.00880 -0.00080 0.00240 -0.00070
O2 0.01260 0.00960 0.01500 -0.00220 0.00640 -0.00150
O3 0.00840 0.01760 0.01130 0.00000 0.00370 -0.00430