data_global
_amcsd_formula_title 'LiScSi2O6'
loop_
_publ_author_name
'Arlt T'
'Angel R J'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 27 
_journal_year 2000
_journal_page_first 719
_journal_page_last 731
_publ_section_title
;
 Displacive phase transitions in C-centred clinopyroxenes:
 spodumene, LiScSi2O6 and ZnSiO3
 Sample: P = 4.804 GPa
;
_database_code_amcsd 0008498
_chemical_formula_sum 'Li Sc Si2 O6'
_cell_length_a 9.5954
_cell_length_b 8.8304
_cell_length_c 5.2448
_cell_angle_alpha 90
_cell_angle_beta 109.601
_cell_angle_gamma 90
_cell_volume 418.646
_exptl_crystal_density_diffrn      3.238
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-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   0.25190   0.01100   0.22800   0.02786
ScM1   0.25121   0.64561   0.22890   0.00355
SiA   0.05150   0.33690   0.29660   0.00456
SiB   0.55320   0.83520   0.25640   0.00481
O1A   0.87170   0.33030   0.17920   0.00545
O1B   0.37280   0.83410   0.13900   0.00481
O2A   0.11650   0.50230   0.32390   0.00912
O2B   0.62850   0.99040   0.38110   0.00646
O3A   0.11160   0.26750   0.60060   0.00557
O3B   0.60470   0.70670   0.49600   0.00671