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#$Date: 2015-10-10 06:23:14 +0300 (Sat, 10 Oct 2015) $
#$Revision: 164674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/68/1536806.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_1536806
loop_
_publ_author_name
'Koeferstein, R.'
'Robl, C.'
_publ_section_title
;
 Ba C4 O4 - ein kristallwasserfreies Erdalkaliquadratat mit
 dreidimensionaler Gerueststruktur und schichtartiger Trennung von
 Kationen und Anionen
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              371
_journal_page_last               373
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C4 Ba O4'
_chemical_name_systematic        'Ba (C4 O4)'
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3595
_cell_length_b                   6.3595
_cell_length_c                   12.4077
_cell_volume                     501.808
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Koeferstein_ZAACAB_2003_859.cif
_cod_data_source_block           C4Ba1O4
_cod_original_cell_volume        501.8076
_cod_chemical_formula_sum_orig   'C4 Ba1 O4'
_cod_database_code               1536806
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z+1/2
y,x,-z+1/2
-x,y,-z+1/2
-y,-x,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z-1/2
-y,-x,z-1/2
x,-y,z-1/2
y,x,z-1/2
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1
y+1/2,x+1/2,-z+1
-x+1/2,y+1/2,-z+1
-y+1/2,-x+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+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 0 0 0.25 1 0.0
O1 O 0.1791 0.3209 0.1315 1 0.0
C1 C 0.0815 0.4185 0.0587 1 0.0