data_global
_chemical_name_mineral 'Bayerite'
loop_
_publ_author_name
'Zigan F'
'Joswig W'
'Burger N'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 148 
_journal_year 1978
_journal_page_first 255
_journal_page_last 273
_publ_section_title
;
 Die wasserstoffpositionen im bayerit, Al(OH)3
;
_database_code_amcsd 0019360
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Al O3 H3'
_cell_length_a 5.0626
_cell_length_b 8.6719
_cell_length_c 9.4254
_cell_angle_alpha 90
_cell_angle_beta 90.26
_cell_angle_gamma 90
_cell_volume 413.793
_exptl_crystal_density_diffrn      2.504
_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
_atom_site_U_iso_or_equiv
Al1   0.51140   0.16420   0.00040   0.01659
Al2   0.03260   0.33150  -0.00150   0.01659
O1   0.12990   0.50720   0.38750   0.00633
O2   0.35730   0.32540   0.10200   0.00633
O3   0.71220   0.30570   0.38290   0.00633
O4   0.88190   0.49280   0.11110   0.00633
O5   0.65780   0.67470   0.39880   0.00633
O6   0.28290   0.69380   0.11420   0.00633
H1   0.05270   0.50200   0.29400   0.02330
H2   0.31620   0.30340   0.20640   0.02330
H3   0.74580   0.27500   0.28830   0.02330
H4   0.69340   0.46570   0.12850   0.02330
H5   0.56020   0.58330   0.38830   0.02330
H6   0.35980   0.60060   0.15230   0.02330