data_global
_chemical_name_mineral 'Mullite'
loop_
_publ_author_name
'Angel R J'
'Prewitt C T'
_journal_name_full 'American Mineralogist'
_journal_volume 71 
_journal_year 1986
_journal_page_first 1476
_journal_page_last 1482
_publ_section_title
;
 Crystal structure of mullite: A re-examination of the average structure
;
_database_code_amcsd 0001059
_chemical_formula_sum 'Al2.38 Si.62 O4.77'
_cell_length_a 7.5785
_cell_length_b 7.6817
_cell_length_c 2.8864
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 168.034
_exptl_crystal_density_diffrn      3.122
_symmetry_space_group_name_H-M 'P b a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al   0.00000   0.00000   0.00000   1.00000
AlT   0.14901   0.34026   0.50000   0.56000
SiT   0.14901   0.34026   0.50000   0.25000
AlT*   0.26247   0.20529   0.50000   0.13000
SiT*   0.26247   0.20529   0.50000   0.06000
Oab   0.35900   0.42180   0.50000   1.00000
Oc   0.50000   0.00000   0.50000   0.39000
Oc*   0.44980   0.05050   0.50000   0.19000
Od   0.12730   0.21860   0.00000   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
Al 0.00905 0.00795 0.00701 0.00068 0.00000 0.00000
AlT 0.00742 0.00927 0.00931 -0.00047 0.00000 0.00000
SiT 0.00742 0.00927 0.00931 -0.00047 0.00000 0.00000
AlT* 0.00722 0.00975 0.00687 0.00035 0.00000 0.00000
SiT* 0.00722 0.00975 0.00687 0.00035 0.00000 0.00000
Oab 0.01426 0.01883 0.00743 -0.00708 0.00000 0.00000
Oc 0.01775 0.01554 0.02570 -0.00354 0.00000 0.00000
Oc* 0.01135 0.00777 0.01629 -0.00088 0.00000 0.00000
Od 0.01542 0.01345 0.01300 -0.00649 0.00000 0.00000