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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/15/1511560.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_1511560
loop_
_publ_author_name
'Barbier, J.'
_publ_section_title
;
 The non - centrosymmetric borate chlorides Ba2 T B4 O9 Cl (T = Al, Ga)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              344
_journal_page_last               350
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'B4 Ba2 Cl Ga O9'
_chemical_name_systematic        'Ba2 Ga B4 O9 Cl'
_space_group_IT_number           102
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1508
_cell_length_b                   12.1508
_cell_length_c                   6.8618
_cell_volume                     1013.089
_citation_journal_id_ASTM        SSSCFJ
_[local]_cod_data_source_file    boron4-x_2.cif
_[local]_cod_data_source_block   B4Ba2Cl1Ga1O9
_[local]_cod_chemical_formula_sum_orig 'B4 Ba2 Cl1 Ga1 O9'
_cod_database_code               1511560
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
-y,-x,z
x+1/2,-y+1/2,z+1/2
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.7655 0.62422 0.8748 1 0.0
Cl1 Cl-1 0 0.5 0.468 0.5 0.0
O5 O-2 0.7345 0.43925 0.8076 1 0.0
O4 O-2 0.57228 0.71268 0.5532 1 0.0
B3 B+3 0.7389 0.5435 0.7426 1 0.0
Ba2 Ba+2 0.5 0.5 0.6157 0.271 0.0
B2 B+3 0.7408 0.7408 0.8311 1 0.0
O3 O-2 0.70508 0.70508 0.2961 1 0.0
O1 O-2 0.81262 0.81262 -0.059 1 0.0
Ba1 Ba+2 0.769205 0.488721 0.19992 0.9321 0.0
B1 B+3 0.6917 0.6917 0.5034 1 0.0
Cl2 Cl-1 0.5 0.5 0.1382 1 0.0
Ga1 Ga+3 0.80599 0.80599 0.20647 1 0.0
O2 O-2 0.76145 0.76145 0.6228 1 0.0
_journal_paper_doi 10.1016/j.solidstatesciences.2007.02.005