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 = 54 K, neutron radiation
;
_database_code_amcsd 0005836
_chemical_formula_sum 'Li Al Si2 O6'
_cell_length_a 9.504
_cell_length_b 8.371
_cell_length_c 5.204
_cell_angle_alpha 90
_cell_angle_beta 110.33
_cell_angle_gamma 90
_cell_volume 388.229
_exptl_crystal_density_diffrn      3.184
_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   0.27350   0.25000   0.01070
Al   0.00000   0.90700   0.25000   0.00310
Si   0.29390   0.09370   0.25730   0.00270
O1   0.10970   0.08265   0.14130   0.00360
O2   0.36461   0.26740   0.30010   0.00430
O3   0.35656  -0.01460   0.06090   0.00440
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 0.01200 0.01000 0.01000 0.00000 0.00500 0.00000
Al 0.00210 0.00400 0.00310 0.00000 0.00090 0.00000
Si 0.00040 0.00420 0.00370 0.00010 0.00110 -0.00010
O1 0.00090 0.00580 0.00430 0.00030 0.00120 0.00030
O2 0.00240 0.00540 0.00590 -0.00060 0.00230 -0.00010
O3 0.00170 0.00730 0.00420 0.00010 0.00120 -0.00150