data_global
_chemical_name_mineral 'Sillimanite'
loop_
_publ_author_name
'Yang H'
'Hazen R M'
'Finger L W'
'Prewitt C T'
'Downs R T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 25 
_journal_year 1997
_journal_page_first 39
_journal_page_last 47
_publ_section_title
;
 Compressibility and crystal structure of sillimanite, Al2SiO5, at high pressure
 Sample: P = 5.29 GPa
;
_database_code_amcsd 0008111
_chemical_formula_sum 'Al2 Si O5'
_cell_length_a 7.4146
_cell_length_b 7.5739
_cell_length_c 5.7450
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 322.624
_exptl_crystal_density_diffrn      3.336
_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   0.00405
Al2   0.14050   0.34270   0.25000   0.00519
Si   0.15480   0.33860   0.75000   0.00595
OA   0.36330   0.40550   0.75000   0.00671
OB   0.35510   0.43300   0.25000   0.00760
OC   0.47280   0.00310   0.75000   0.00963
OD   0.12690   0.22040   0.51460   0.00671