#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/14/1511469.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_1511469
loop_
_publ_author_name
'Schnick, W.'
'Knyrim, J.S.'
'Roemer, S.R.'
'Huppertz, H.'
_publ_section_title
;
 High pressure synthesis and characterization of the alkaline earth borate
 beta-Ba B4 O7
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              336
_journal_page_last               342
_journal_paper_doi               10.1016/j.solidstatesciences.2008.07.015
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'B4 Ba O7'
_chemical_name_systematic        'Ba (B4 O7)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.994
_cell_length_b                   9.017
_cell_length_c                   4.3073
_cell_volume                     426.995
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            boron4-x_1.cif
_cod_data_source_block           B4Ba1O7
_cod_original_cell_volume        426.9952
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,-x,z)'
_cod_original_formula_sum        'B4 Ba1 O7'
_cod_database_code               1511469
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y,-z
-x,-y,-z
x,y-1/2,-z-1/2
x-1/2,-y-1/2,z-1/2
-x-1/2,y,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
O1 O-2 0.46252 0.19523 0.8764 1 0.0
B2 B+3 0.37379 0.58942 0.7942 1 0.0
B1 B+3 0.49945 0.34251 0.7207 1 0.0
O4 O-2 0.39364 0.60853 1.1268 1 0.0
Ba1 Ba+2 0.25 0.352828 0.23024 1 0.0
O2 O-2 0.25 0.13454 -0.2136 1 0.0
O3 O-2 0.39475 0.43621 0.7049 1 0.0
