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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/98/1529833.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_1529833
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Three modifications of Ba Cu (Se O3)2 and the compound Sr Cu (Se O3)2:
 Preparation and crystal structure determination
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              303
_journal_page_last               312
_journal_volume                  70
_journal_year                    1987
_chemical_formula_sum            'Ba Cu O6 Se2'
_chemical_name_systematic        'Ba Cu (Se O3)2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.83
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.031
_cell_length_b                   5.185
_cell_length_c                   15.823
_cell_volume                     658.812
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Effenberger_JSSCBI_1987_1485.cif
_cod_data_source_block           Ba1Cu1O6Se2
_cod_original_cell_volume        658.8122
_cod_original_formula_sum        'Ba1 Cu1 O6 Se2'
_cod_database_code               1529833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
Ba1 Ba+2 0 -0.01597 0.25 1 0.0
Se1 Se+4 0.36468 0.00317 0.09213 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
O2 O-2 0.5231 0.221 0.082 1 0.0
O3 O-2 0.4727 -0.2787 0.0959 1 0.0
O1 O-2 0.3218 0.0348 0.1947 1 0.0
