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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014803.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_9014803
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: combined X-ray and Neutron diffraction
;
_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                   4.5328
_cell_length_b                   4.6252
_cell_length_c                   7.0379
_cell_volume                     147.550
_database_code_amcsd             0018271
_exptl_crystal_density_diffrn    1.937
_[local]_cod_chemical_formula_sum_orig 'Be O2 H2'
_cod_database_code               9014803
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 0.00810 0.00800 0.00930 0.00030 0.00120 0.00110
O1 0.01180 0.00510 0.01310 0.00080 0.00370 0.00080
O2 0.00850 0.00700 0.01330 0.00050 0.00020 0.00290
H1 0.02100 0.01700 0.03300 0.00600 0.00100 -0.00100
H2 0.01900 0.03100 0.02400 -0.00300 0.00300 0.00800
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 0.70730 0.62590 0.01077
O1 0.19150 0.10590 0.04260 0.01267
O2 0.15710 0.42180 0.73160 0.01216
H1 0.26860 0.09580 0.55770 0.03014
H2 0.35310 0.43720 0.77900 0.03141
_journal_paper_doi 10.1002/(SICI)1521-3749(199807)624:7<1130::AID-ZAAC1130>3.0.CO;2-G