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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011268
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The crystalline structure of Hambergite Be2 B O3 (O H)
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              289
_journal_page_last               302
_journal_volume                  76
_journal_year                    1931
_chemical_compound_source        'from Langesundfjord, Norway'
_chemical_formula_structural     'Be2 B O3 (O H)'
_chemical_formula_sum            'B Be2 H O4'
_chemical_name_mineral           Hambergite
_chemical_name_systematic        'Diberyllium borate hydroxide'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.75(1)
_cell_length_b                   12.204(20)
_cell_length_c                   4.429(10)
_cell_volume                     527.0
_exptl_crystal_density_meas      2.36
_[local]_cod_chemical_formula_sum_orig 'H B Be2 O4'
_cod_database_code               1011268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Be1 Be2+ 8 c -0.031 0.183 0.458 1. 0 d
Be2 Be2+ 8 c 0.236 0.069 0.458 1. 0 d
B1 B3+ 8 c 0.117 0.103 -0.028 1. 0 d
O1 O2- 8 c 0.031 0.183 -0.167 1. 0 d
O2 O2- 8 c 0.097 0.103 0.278 1. 0 d
O3 O2- 8 c 0.194 0.038 -0.167 1. 0 d
O4 O2- 8 c -0.167 0.183 0.167 1. 1 d
H1 H1+ 8 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
B3+ 3.000
O2- -2.000
H1+ 1.000