data_global
_chemical_name_mineral 'Mullite'
loop_
_publ_author_name
'Angel R J'
'McMullan R K'
'Prewitt C T'
_journal_name_full 'American Mineralogist'
_journal_volume 76 
_journal_year 1991
_journal_page_first 332
_journal_page_last 342
_publ_section_title
;
 Substructure and superstructure of mullite by neutron diffraction
 Model 1 Neutron
;
_database_code_amcsd 0001351
_chemical_formula_sum 'Al2.4 Si.6 O4.8'
_cell_length_a 7.588
_cell_length_b 7.688
_cell_length_c 2.8895
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 168.563
_exptl_crystal_density_diffrn      3.121
_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   0.14900   0.34000   0.50000   0.55000
SiT   0.14900   0.34000   0.50000   0.25000
AlT*   0.26250   0.20670   0.50000   0.15000
SiT*   0.26250   0.20670   0.50000   0.05000
Oab   0.35838   0.42238   0.50000   1.00000
Oc   0.50000   0.00000   0.50000   0.40000
Oc*   0.44950   0.05090   0.50000   0.20000
Od   0.12733   0.21843   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 0.00729 0.00509 0.00444 0.00059 0.00000 0.00000
AlT 0.00496 0.00659 0.00596 -0.00030 0.00000 0.00000
SiT 0.00496 0.00659 0.00596 -0.00030 0.00000 0.00000
AlT* 0.00496 0.00629 0.00719 -0.00030 0.00000 0.00000
SiT* 0.00496 0.00629 0.00719 -0.00030 0.00000 0.00000
Oab 0.01283 0.01856 0.00470 -0.00842 0.00000 0.00000
Oc 0.01517 0.01497 0.02622 -0.00384 0.00000 0.00000
Oc* 0.00758 0.00689 0.01184 -0.00089 0.00000 0.00000
Od 0.01429 0.01228 0.01091 -0.00686 0.00000 0.00000