#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015629
loop_
_publ_author_name
'Stahl, R.'
'Jung, C.'
'Lutz, H. D.'
'Kockelmann, W.'
'Jacobs, H.'
_publ_section_title
;
 Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2
 und epsilon-Zn(OH)2
 Note: X-ray single-crystal
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1130
_journal_page_last               1136
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'Be H2 O2'
_chemical_name_mineral           Behoite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.530
_cell_length_b                   4.621
_cell_length_c                   7.048
_cell_volume                     147.537
_database_code_amcsd             0018269
_exptl_crystal_density_diffrn    1.937
_[local]_cod_chemical_formula_sum_orig 'Be O2 H2'
_cod_database_code               9015629
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_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 0.01100 0.00500 0.00800 0.00000 0.00100 0.00000
O1 0.00940 0.00630 0.01520 0.00100 0.00380 0.00140
O2 0.00630 0.00680 0.01440 0.00010 0.00030 0.00270
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be 0.03040 0.70870 0.62680 0.00811
O1 0.19210 0.10670 0.04280 0.01026
O2 0.15690 0.42140 0.73130 0.00912
H1 0.32000 0.06000 0.55200 0.01393
H2 0.32000 0.44000 0.78000 0.01393