#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/92/9009261.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_9009261
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: 2T 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           158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.431
_cell_length_b                   4.431
_cell_length_c                   10.663
_cell_volume                     181.307
_exptl_crystal_density_diffrn    2.049
_[local]_cod_chemical_formula_sum_orig 'Be2 B O5 H3'
_cod_database_code               9009261
_amcsd_database_code             AMCSD#0011804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
-y,x-y,z
x,x-y,1/2+z
-x+y,-x,z
-x+y,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
BeA 0.00686 0.00686 0.01157 0.00343 0.00000 0.00000
BeB 0.00715 0.00715 0.01339 0.00357 0.00000 0.00000
B 0.00520 0.00520 0.01312 0.00260 0.00000 0.00000
O1 0.00609 0.00539 0.01979 0.00423 0.00147 -0.00133
O2A 0.02377 0.02377 0.01065 0.01189 0.00000 0.00000
O2B 0.02438 0.02438 0.01274 0.01219 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 0.30390 1.00000 0.00849
BeB 0.33333 0.66667 0.20110 1.00000 0.00925
B 0.00000 0.00000 0.25000 1.00000 0.00785
O1 0.30890 0.00000 0.25000 1.00000 0.00988
O2A 0.66667 0.33333 0.45440 1.00000 0.01938
O2B 0.33333 0.66667 0.04620 1.00000 0.02052
HA -0.45100 0.44400 0.49100 0.33333 0.03800
HB 0.45200 -0.44400 0.51100 0.66667 0.06333
