data_global
_chemical_name_mineral 'Bohmite'
loop_
_publ_author_name
'Hill R J'
_journal_name_full 'Clays and Clay Minerals'
_journal_volume 29 
_journal_year 1981
_journal_page_first 435
_journal_page_last 445
_publ_section_title
;
 Hydrogen atoms in boehmite: A single crystal X-ray diffraction and
 molecular orbital study
;
_database_code_amcsd 0019146
_chemical_compound_source 'Tveidalen, Langesundsfjorden, Norway'
_chemical_formula_sum 'Al O2 H.08'
_cell_length_a 3.693
_cell_length_b 12.221
_cell_length_c 2.865
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 129.304
_exptl_crystal_density_diffrn      3.034
_symmetry_space_group_name_H-M 'A m a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  'x,1/2+y,1/2-z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al   0.25000  -0.31780   0.00000   1.00000 ?
O1   0.25000   0.28970   0.00000   1.00000 ?
O2   0.25000   0.08090   0.00000   1.00000 ?
H   0.39600   0.03800   0.00000   0.04000   0.50000
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 0.00320 0.00430 0.00470 0.00000 0.00000 0.00000
O1 0.00270 0.00620 0.00660 0.00000 0.00000 0.00000
O2 0.00640 0.00550 0.00470 0.00000 0.00000 0.00000