data_global
_chemical_name_mineral 'Bayerite'
loop_
_publ_author_name
'Balan E'
'Blanchard M'
'Hochepied J-F'
'Lazzeri M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 35 
_journal_year 2008
_journal_page_first 279
_journal_page_last 285
_publ_section_title
;
 Surface modes in the infrared spectrum of hydrous minerals: the OH stretching
 modes of bayerite
;
_database_code_amcsd 0009134
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Al O3 H3'
_cell_length_a 5.096
_cell_length_b 8.729
_cell_length_c 9.489
_cell_angle_alpha 90
_cell_angle_beta 90.26
_cell_angle_gamma 90
_cell_volume 422.095
_exptl_crystal_density_diffrn      2.455
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1   0.52490   0.16470  -0.00350
Al2   0.03030   0.33170  -0.00380
O1   0.12700   0.50800   0.38660
O2   0.35030   0.32710   0.10770
O3   0.71680   0.31200   0.38530
O4   0.87360   0.49060   0.11220
O5   0.65410   0.67690   0.39810
O6   0.28110   0.68710   0.11470
H1   0.04260   0.50480   0.29230
H2   0.31550   0.29410   0.20590
H3   0.75480   0.27590   0.28870
H4   0.68770   0.46360   0.12480
H5   0.55230   0.58170   0.38670
H6   0.35910   0.59070   0.14580