#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/08/1510883.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_1510883
loop_
_publ_author_name
'Keszler, D.A.'
'Smith, R.W.'
_publ_section_title
;
 Synthesis, structure and properties of the noncentrosymmetric pyroborate
 Ba Cu B2 O5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1006/jssc.1996.7204
_journal_volume                  129
_journal_year                    1997
_chemical_formula_sum            'B2 Ba Cu O5'
_chemical_name_systematic        'Ba Cu (B2 O5)'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.14
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.485
_cell_length_b                   9.165
_cell_length_c                   3.971
_cell_volume                     234.663
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron_4.cif
_cod_data_source_block           B2Ba1Cu1O5
_cod_original_cell_volume        234.6626
_cod_original_formula_sum        'B2 Ba1 Cu1 O5'
_cod_database_code               1510883
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-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
Ba1 Ba+2 0 0 0 1 0.0
B1 B+3 0.1792 0.3087 0.4 1 0.0
O1 O-2 0 0.238 0.5 1 0.0
O3 O-2 0.3132 0.2279 0.243 1 0.0
O2 O-2 0.2137 0.4529 0.465 1 0.0
Cu1 Cu+2 0 0.5898 0.5 1 0.0
