#------------------------------------------------------------------------------
#$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
Kk 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
