data_global
_chemical_name_mineral 'Spodumene'
loop_
_publ_author_name
'Tribaudino M'
'Nestola F'
'Prencipe M'
'Rundlof H'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 521
_journal_page_last 527
_publ_section_title
;
 A single-crystal neutron-diffraction investigation of spodumene at 54 K
 Sample: T = 298 K, X-ray radiation
;
_database_code_amcsd 0005837
_chemical_formula_sum 'Li Al Si2 O6'
_cell_length_a 9.479
_cell_length_b 8.403
_cell_length_c 5.223
_cell_angle_alpha 90
_cell_angle_beta 110.14
_cell_angle_gamma 90
_cell_volume 390.585
_exptl_crystal_density_diffrn      3.165
_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
Li   0.00000   0.27410   0.25000   0.01640
Al   0.00000   0.90661   0.25000   0.00457
Si   0.29410   0.09345   0.25609   0.00434
O1   0.10972   0.08233   0.14057   0.00532
O2   0.36476   0.26704   0.30051   0.00812
O3   0.35664  -0.01332   0.05854   0.00802
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
Li 0.01580 0.01520 0.01810 0.00000 0.00550 0.00000
Al 0.00411 0.00444 0.00494 0.00000 0.00129 0.00000
Si 0.00370 0.00473 0.00439 -0.00062 0.00115 -0.00022
O1 0.00383 0.00626 0.00536 -0.00037 0.00092 0.00015
O2 0.00823 0.00595 0.01070 -0.00288 0.00391 -0.00093
O3 0.00587 0.01180 0.00599 0.00063 0.00150 -0.00316