#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100293.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_8100293
loop_
_publ_author_name
'Hu, Zhang-Gui'
'Maramatsu, Kenichi'
'Kanehisa, N.'
'Yoshimura, M.'
'Mori, Y.'
'Sasaki, T.'
'Kai, Y.'
_publ_section_title
;
Reinvestigation of the crystal structure of barium aluminum borate 
difluoride, BaAlBO₃F₂, a new nonlinear optical material
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.1524/ncrs.2003.218.jg.1
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'BaAlBO3F2 '
_chemical_formula_sum            'Al B Ba F2 O3'
_chemical_formula_weight         261.12
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   4.8879(6)
_cell_length_b                   4.8879(6)
_cell_length_c                   9.403(1)
_cell_measurement_temperature    296
_cell_volume                     194.54(3)
_exptl_crystal_density_diffrn    4.457
_cod_original_formula_sum        'Al1 B1 Ba1 O3 F2 '
_cod_database_code               8100293
loop_
_symmetry_equiv_pos_as_xyz
' X, Y, Z '
' -Y, X-Y, Z '
' -X+Y, -X, Z '
' X, Y, -Z '
' -Y, X-Y, -Z '
' -X+Y, -X, -Z '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
Ba(1) 0.0000 0.0000 0.24974(6) 0.575(1) 1 2 g Uani
Al(1) -0.3333 -0.6667 0.0000 0.41(4) 1 1 e Uani
Al(2) -0.6667 -0.3333 0.5000 0.41(4) 1 1 d Uani
F(12) -0.6667 -0.3333 0.3138(6) 0.87(3) 1 2 h Uani
F(21) -0.3333 -0.6667 0.2038(5) 0.62(3) 1 2 i Uani
O(1) -0.6750(7) -1.0575(8) 0.0000 0.70(4) 1 3 j Uani
O(2) -1.0567(8) -0.6761(7) 0.5000 0.71(4) 1 3 k Uani
B(1) -0.6667 -0.3333 0.0000 0.7(1) 1 1 c Uani
B(2) -0.3333 -0.6667 0.5000 0.5(1) 1 1 f Uani
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al(1) F(21) 1.917(4)
Al(1) O(1) 1.802(3)
Al(1) F(21*) 1.917(4)
Al(1) O(1") 1.802(4)
Al(1) O(1')1) 1.802(4)
Al(2) F(12) 1.751(6)
Al(2) O(2) 1.802(3)
Al(2) F(12*) 1.751(6)
Al(2) O(2') 1.802(4)
Al(2) O(2")2) 1.802(4)
O(1) B(1#) 1.369(4)
O(2) B(2#) 1.376(4)
B(1) O(1") 1.369(4)
B(1) O(1') 1.369(3)
B(2) O(2') 1.376(4)
B(2) O(2") 1.376(3)
O(1') B(1#)3) 1.369(3)
O(1") B(1#)2) 1.369(4)
O(2') B(2#)1) 1.376(4)
O(2") B(2#)3) 1.376(3)
B(1#) O(1')4) 1.369(3)
B(2#) O(2")5) 1.376(3)
