data_Bayerite

_chemical_name_systematic          'Aluminium hydroxide'
_chemical_name_mineral             'Bayerite'
_chemical_formula_structural       'Al (O H)3'
_chemical_formula_sum              'H3 Al O3'

_publ_section_title                
;
Verfeinerung der Struktur des Bayerits, Al (O H)3
;
loop_
_publ_author_name                  
  'Rothbauer, R'
  'Zigan, F'
  'O'Daniel, H'
_journal_name_full                 
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    125
_journal_year                      1967
_journal_page_first                317
_journal_page_last                 331

_cell_length_a                     5.062(1)
_cell_length_b                     8.671(2)
_cell_length_c                     4.713(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.27(3)
_cell_angle_gamma                  90
_cell_volume                       206.9
_cell_formula_units_Z              4

_symmetry_space_group_name_H-M     'P 1 21/a 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  O2-   -2.000
  H1+    1.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Al1   Al3+   4 e 0.527(2) 0.167(2) -0.015(2) 1.  0 d
  O1    O2-    4 e 0.365(4) -0.011(2) 0.215(6) 1.  0 d
  O2    O2-    4 e 0.204(4) 0.176(3) 0.777(6) 1.  0 d
  O3    O2-    4 e 0.344(3) 0.308(2) 0.229(6) 1.  0 d
  H1    H1+    4 e 0.32(1) 0.52(2) 0.77(1) 1.  0 d
  H2    H1+    4 e 0.79(1) 0.40(2) 0.73(1) 1.  0 d
  H3    H1+    4 e 0.32(1) 0.31(2) 0.39(1) 1.  0 d

_refine_ls_R_factor_all            0.11



data_Gibbsite

_chemical_name_systematic          'Aluminium hydroxide'
_chemical_name_mineral             'Gibbsite'
_chemical_formula_structural       'Al (O H)3'
_chemical_formula_sum              'H3 Al O3'

_publ_section_title                
;
Refinement of the crystal structure of gibbsite, Al (O H)3
;
loop_
_publ_author_name                  
  'Saalfeld, H'
  'Wedde, M'
_journal_name_full                 
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    139
_journal_year                      1974
_journal_page_first                129
_journal_page_last                 135

_cell_length_a                     8.684(1)
_cell_length_b                     5.078(1)
_cell_length_c                     9.736(2)
_cell_angle_alpha                  90
_cell_angle_beta                   94.54(1)
_cell_angle_gamma                  90
_cell_volume                       428.0
_cell_formula_units_Z              8

_exptl_crystal_density_meas        2.4

_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  O2-   -2.000
  H1+    1.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Al1   Al3+   4 e 0.1679(1) 0.5295(2) -0.0023(1) 1.  0 d
  Al2   Al3+   4 e 0.3344(1) 0.0236(2) -0.0024(1) 1.  0 d
  O1    O2-    4 e 0.1779(2) 0.2183(4) -0.1115(2) 1.  0 d
  O2    O2-    4 e 0.6692(2) 0.6558(4) -0.1023(2) 1.  0 d
  O3    O2-    4 e 0.4984(2) 0.1315(4) -0.1044(2) 1.  0 d
  O4    O2-    4 e -0.0205(2) 0.6293(4) -0.1068(2) 1.  0 d
  O5    O2-    4 e 0.2971(2) 0.7178(4) -0.1052(2) 1.  0 d
  O6    O2-    4 e 0.8194(2) 0.1491(4) -0.1015(2) 1.  0 d
  H1    H1+    4 e 0.101(6) 0.152(10) -0.124(5) 1.  0 d
  H2    H1+    4 e 0.595(6) 0.573(10) -0.098(5) 1.  0 d
  H3    H1+    4 e 0.503(5) 0.137(10) -0.190(5) 1.  0 d
  H4    H1+    4 e -0.029(5) 0.801(10) -0.107(4) 1.  0 d
  H5    H1+    4 e 0.293(6) 0.724(11) -0.196(6) 1.  0 d
  H6    H1+    4 e 0.815(5) 0.160(9) -0.190(5) 1.  0 d

_refine_ls_R_factor_all            0.032