#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011268.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
_chemical_name_systematic          'Diberyllium borate hydroxide'
_chemical_name_mineral             'Hambergite'
_chemical_compound_source          'from Langesundfjord, Norway'
_chemical_formula_structural       'Be2 B O3 (O H)'
_chemical_formula_sum            'B Be2 H O4'
_[local]_cod_chemical_formula_sum_orig 'H B Be2 O4'
_publ_section_title
;
The crystalline structure of Hambergite Be2 B O3 (O H)
;
loop_
_publ_author_name                  'Zachariasen, W H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    76
_journal_year                      1931
_journal_page_first                289
_journal_page_last                 302
_cell_length_a                     9.75(1)
_cell_length_b                     12.204(20)
_cell_length_c                     4.429(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       527.0
_cell_formula_units_Z              8
_exptl_crystal_density_meas        2.36
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Be2+   2.000
  B3+    3.000
  O2-   -2.000
  H1+    1.000
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