data_global
_chemical_name_mineral 'Sillimanite'
loop_
_publ_author_name
'Burt J B'
'Ross N L'
'Angel R J'
'Koch M'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 319
_journal_page_last 326
_publ_section_title
;
 Equations of state and structures of andalusite
 to 9.8 GPa and sillimanite to 8.5 GPa
 Sample: P = 1.548 GPa
;
_database_code_amcsd 0004110
_chemical_compound_source 'Okkamitiya Sabaragamuiwa province, Sri Lanka'
_chemical_formula_sum 'Al2 Si O5'
_cell_length_a 7.46040
_cell_length_b 7.6395
_cell_length_c 5.75840
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 328.193
_exptl_crystal_density_diffrn      3.280
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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
Al1   0.00000   0.00000   0.00000   0.00507
Al2   0.14164   0.34390   0.25000   0.00621
Si   0.15356   0.34140   0.75000   0.00469
OA   0.36140   0.40540   0.75000   0.00519
OB   0.35620   0.43370   0.25000   0.00557
OC   0.47560   0.00400   0.75000   0.01191
OD   0.12610   0.22230   0.51480   0.00773