#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009259.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_9009259
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
'Larsen, A. O.'
'Asheim, A.'
'Raade, G.'
_publ_section_title
;
 Berborite polytypes
 Locality: Saga I larvikite quarry, Morje, Porgrunn, Tvelan District, Norway
 Sample: 1T polytype
 Note: anisoU's from ICSD
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              101
_journal_page_last               116
_journal_volume                  162
_journal_year                    1990
_chemical_formula_sum            'B Be2 H3 O5'
_chemical_name_mineral           Berborite
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.434
_cell_length_b                   4.434
_cell_length_c                   5.334
_cell_volume                     90.819
_exptl_crystal_density_diffrn    2.045
_[local]_cod_chemical_formula_sum_orig 'Be2 B O5 H3'
_cod_database_code               9009259
_amcsd_database_code             AMCSD#0011802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,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
BeA 0.00660 0.00660 0.01184 0.00330 0.00000 0.00000
BeB 0.00680 0.00680 0.01146 0.00340 0.00000 0.00000
B 0.00499 0.00499 0.01215 0.00249 0.00000 0.00000
O1 0.00442 0.00502 0.01879 0.00249 -0.00065 -0.00124
O2A 0.02275 0.02275 0.01071 0.01138 0.00000 0.00000
O2B 0.02533 0.02533 0.01059 0.01267 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
BeA 0.66667 0.33333 0.60850 1.00000 0.00836
BeB 0.33333 -0.33333 0.40300 1.00000 0.00836
B 0.00000 0.00000 0.50000 1.00000 0.00735
O1 0.30890 -0.00010 0.50000 1.00000 0.00937
O2A 0.66667 0.33333 0.90890 1.00000 0.01874
O2B 0.33333 0.66667 0.09240 1.00000 0.02039
HA -0.43800 0.42700 0.98300 0.33333 0.04433
HB 0.45900 -0.44400 0.02000 0.66667 0.04433