data_global
_chemical_name_mineral 'Akdalaite'
loop_
_publ_author_name
'Demichelis R'
'Noel Y'
'Zicovich-Wilson C M'
'Roetti C'
'Valenzano L'
'Dovesi R'
_journal_name_full 'Journal of Physics: Conference Series'
_journal_volume 117 
_journal_year 2008
_journal_page_first 012013
_journal_page_last 012013
_publ_section_title
;
 Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O):
 Structure and vibrational spectrum,
;
_database_code_amcsd 0013284
_chemical_compound_source 'Theoretical structure'
_chemical_formula_sum 'Al5 O8 H'
_cell_length_a 5.6153
_cell_length_b 5.6153
_cell_length_c 8.8249
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 240.983
_exptl_crystal_density_diffrn      3.637
_symmetry_space_group_name_H-M 'P 3 1 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  '-y,x-y,z'
  'y,x,1/2+z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1   0.16572   0.33142   0.36466
Al2   0.66667   0.33333   0.15891
Al3   0.33333   0.66667   0.04739
O1   0.00000   0.00000  -0.01747
O2  -0.48551   0.02895   0.00016
O3   0.33153   0.16576   0.26224
O4   0.33333   0.66667   0.25447
H   0.00000   0.00000   0.09353