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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511727.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_1511727
loop_
_publ_author_name
'Krebs, B.'
'Lindemann, A.'
'Koester, C.'
'Doech, M.'
'Hammerschmidt, A.'
_publ_section_title
;
 2D-polymeric anion networks: the two novel perselenoborates Ba B2 Se6 and
 Ba2 B4 Se13
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1561
_journal_page_last               1567
_journal_paper_doi
10.1002/1521-3749(200207)628:7<1561::AID-ZAAC1561>3.0.CO;2-F
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'B4 Ba2 Se13'
_chemical_name_systematic        'Ba2 (B4 Se13)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.79
_cell_length_b                   11.56
_cell_length_c                   12.862
_cell_volume                     1851.281
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron4-x_5.cif
_cod_data_source_block           B4Ba2Se13
_cod_original_cell_volume        1851.282
_cod_database_code               1511727
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
B1 B+3 0.2181 0.7813 0.5171 1 0.0
Ba1 Ba+2 0.10581 0.59455 0.71736 1 0.0
Se12 Se-1 0.90012 0.81998 1.00748 1 0.0
Se4 Se-1 0.28367 0.7929 0.67686 1 0.0
Se1 Se-1 0.18674 0.61185 0.47784 1 0.0
Se13 Se-1 1.04188 0.84755 0.83094 1 0.0
Se2 Se-2 0.08811 0.88787 0.48653 1 0.0
Se3 Se-1 0.31572 0.85843 0.42973 1 0.0
Se5 Se-1 0.4154 0.64684 0.68165 1 0.0
Se8 Se-2 0.64642 0.61402 0.62499 1 0.0
Se6 Se-1 0.45518 0.72047 0.43624 1 0.0
Se11 Se-2 0.86851 0.62058 0.80237 1 0.0
B4 B+3 0.9724 0.7249 0.91 1 0.0
Se9 Se-1 0.70036 0.85443 0.78505 1 0.0
B2 B+3 0.5162 0.72 0.597 1 0.0
Se7 Se-1 0.55643 0.88761 0.6353 1 0.0
Se10 Se-1 0.83323 0.8265 0.60376 1 0.0
Ba2 Ba+2 0.63711 0.58828 0.88852 1 0.0
B3 B+3 0.7634 0.7276 0.7023 1 0.0
