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 = 423 K
;
_database_code_amcsd 0007316
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Li Ga Si2 O6'
_cell_length_a 9.5721
_cell_length_b 8.5791
_cell_length_c 5.2708
_cell_angle_alpha 90
_cell_angle_beta 110.218
_cell_angle_gamma 90
_cell_volume 406.169
_exptl_crystal_density_diffrn      3.742
_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   0.26670   0.25000   0.02230
GaM1   0.00000   0.90111   0.25000   0.00770
Si   0.29650   0.09102   0.26023   0.00690
O1   0.11381   0.08389   0.14390   0.00830
O2   0.36584   0.26130   0.32270   0.01270
O3   0.35679  -0.00010   0.04880   0.01410
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 0.02500 0.02500 0.01800 0.00000 0.00900 0.00000
GaM1 0.00750 0.00690 0.00830 0.00000 0.00226 0.00000
Si 0.00620 0.00690 0.00720 -0.00090 0.00180 -0.00030
O1 0.00630 0.00890 0.00830 -0.00060 0.00080 0.00000
O2 0.01260 0.00930 0.01700 -0.00370 0.00590 -0.00210
O3 0.01020 0.01910 0.01300 -0.00090 0.00400 -0.00630