#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010670.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_9010670
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 Szaibelyite: Crystal structure analysis and hydrogen bonding
 Locality: Penobsquis, Kings County, New Brunswick, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              671
_journal_page_last               677
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum            'B H Mg O3'
_chemical_name_mineral           Szaibelyite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.923
_cell_angle_gamma                90
_cell_length_a                   12.586
_cell_length_b                   10.415
_cell_length_c                   3.1340
_cell_volume                     408.622
_[local]_cod_data_source_file    05721.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Mg B O3 H'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.50433 0.13724 0.23480 0.00791
Mg2 0.41242 0.42083 0.71030 0.00806
B1 0.13788 0.16810 0.75900 0.00790
B2 0.30629 0.04790 0.62120 0.00850
O1 0.07618 0.06199 0.78000 0.00870
O2 0.10053 0.29133 0.77430 0.00890
O3 0.24772 0.15513 0.71850 0.01040
O4 0.24785 0.44956 0.60620 0.01080
O5 0.41400 0.04335 0.71820 0.00860
O6 0.40869 0.29482 0.20740 0.00900
H4 0.19700 0.38700 0.67900 0.04200
H6 0.34800 0.26600 0.15400 0.02800
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
Mg1 0.00740 0.00710 0.00920 0.00020 0.00060 -1.00000
Mg2 0.00730 0.00780 0.00900 0.00050 0.00070 0.00040
B1 0.00770 0.00830 0.00730 0.00060 0.00070 0.00050
B2 0.00850 0.00780 0.00930 -0.00080 0.00130 0.00120
O1 0.00770 0.00760 0.01080 -4.00000 0.00130 0.00000
O2 0.00840 0.00670 0.01160 0.00050 0.00130 0.00000
O3 0.00700 0.00740 0.01710 -1.00000 0.00270 -0.00150
O4 0.00750 0.00930 0.01520 -0.00040 0.00030 0.00360
O5 0.00650 0.00800 0.01130 0.00070 0.00040 -0.00040
O6 0.00730 0.00820 0.01140 -5.00000 0.00090 0.00000