data_global
_chemical_name_mineral 'Behoite'
loop_
_publ_author_name
'Jacobs H'
'Niemann A'
'Kockelmann W'
_journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_volume 631 
_journal_year 2005
_journal_page_first 1247
_journal_page_last 1254
_publ_section_title
;
 Low temperature investigations of hydrogen bridge bonds in the hydroxides
 beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and neutron diffraction
 Sample: T = 50 K
;
_database_code_amcsd 0015822
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Be O2 D2'
_cell_length_a 4.5260
_cell_length_b 4.6318
_cell_length_c 7.0192
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 147.147
_exptl_crystal_density_diffrn      2.033
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be   0.03270   0.70560   0.62700   0.01013
O1   0.18940   0.10630   0.04540   0.01267
O2   0.15220   0.41450   0.72860   0.01267
D1   0.27340   0.09490   0.56430   0.02153
D2   0.35280   0.43030   0.78050   0.02406
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Be 0.00900 0.00900 0.01300 -0.00200 0.00100 -0.00100
O1 0.01600 0.01000 0.01300 -0.00100 -0.00100 0.00400
O2 0.00700 0.02400 0.00800 -0.00100 -0.00300 -0.00400
D1 0.02000 0.02200 0.02500 0.00000 0.00400 -0.00500
D2 0.02800 0.02400 0.02100 0.00000 -0.00700 0.00400