data_global
_chemical_name_mineral 'Sillimanite'
loop_
_publ_author_name
'Peterson R C'
'McMullan R K'
_journal_name_full 'American Mineralogist'
_journal_volume 71 
_journal_year 1986
_journal_page_first 742
_journal_page_last 745
_publ_section_title
;
 Neutron diffraction studies of sillimanite
;
_database_code_amcsd 0001016
_chemical_formula_sum '(Al1.98 Fe.02) Si O5'
_cell_length_a 7.479
_cell_length_b 7.670
_cell_length_c 5.769
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 330.933
_exptl_crystal_density_diffrn      3.264
_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_occupancy
Al1   0.00000   0.00000   0.00000   0.98700
Fe1   0.00000   0.00000   0.00000   0.01300
Al2   0.14180   0.34490   0.25000   0.99300
Fe2   0.14180   0.34490   0.25000   0.00700
Si   0.15350   0.34020   0.75000   1.00000
OA   0.36000   0.40880   0.75000   1.00000
OB   0.35630   0.43400   0.25000   1.00000
OC   0.47650   0.00170   0.75000   1.00000
OD   0.12560   0.22320   0.51440   1.00000
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
Al1 0.00310 0.00470 0.00340 0.00010 -0.00030 0.00010
Fe1 0.00310 0.00470 0.00340 0.00010 -0.00030 0.00010
Al2 0.00390 0.00580 0.00430 -0.00020 0.00000 0.00000
Fe2 0.00390 0.00580 0.00430 -0.00020 0.00000 0.00000
Si 0.00300 0.00490 0.00370 -0.00040 0.00000 0.00000
OA 0.00350 0.00720 0.00580 -0.00160 0.00000 0.00000
OB 0.00380 0.00720 0.00530 -0.00130 0.00000 0.00000
OC 0.00900 0.01000 0.01110 -0.00500 0.00000 0.00000
OD 0.00610 0.00560 0.00450 -0.00150 -0.00020 -0.00020