data_global
_chemical_name_mineral 'Gibbsite'
loop_
_publ_author_name
'Balan E'
'Lazzeri M'
'Morin G'
'Mauri F'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 115
_journal_page_last 119
_publ_section_title
;
 First-principles study of the OH-stretching modes of gibbsite
;
_database_code_amcsd 0003998
_chemical_compound_source 'hypothetical structure calculated with DFT'
_chemical_formula_sum 'Al O3 H3'
_cell_length_a 8.742
_cell_length_b 5.112
_cell_length_c 9.801
_cell_angle_alpha 90
_cell_angle_beta 94.54
_cell_angle_gamma 90
_cell_volume 436.624
_exptl_crystal_density_diffrn      2.373
_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   0.16800   0.53100  -0.00300
Al2   0.33600   0.02500  -0.00300
O1   0.17400   0.21900  -0.11200
O2   0.66900   0.65500  -0.10300
O3   0.49800   0.13300  -0.10600
O4  -0.02000   0.63200  -0.10800
O5   0.30300   0.71600  -0.10500
O6   0.82200   0.14600  -0.10200
H1   0.07200   0.13800  -0.12300
H2   0.57400   0.55100  -0.10200
H3   0.49400   0.10800  -0.20700
H4  -0.04900   0.81700  -0.11300
H5   0.30000   0.71800  -0.20600
H6   0.80700   0.16200  -0.20300