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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/1/53/22/1532286.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_1532286
loop_
_publ_author_name
'Slater, P.R.'
'Gover, R.K.B.'
_publ_section_title
;
 Synthesis and structure of the perovskite oxide carbonate Ba4 Sc Cu2 O7-x
 (C O3)y (x = 0.3, y = 0.9): a new example of ordering in the small cation
 sites
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              485
_journal_page_last               493
_journal_volume                  37
_journal_year                    2002
_chemical_formula_sum            'C0.96 Ba4 Cu2 O9.52 Sc'
_chemical_name_systematic        'Ba4 Sc Cu2 O6.64 (C O3)0.96'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.9935
_cell_length_b                   7.9935
_cell_length_c                   4.1121
_cell_volume                     262.747
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Slater_MRBUAC_2002_785.cif
_cod_data_source_block           C0.96Ba4Cu2O9.52Sc1
_cod_original_cell_volume        262.7469
_cod_original_formula_sum        'C0.96 Ba4 Cu2 O9.52 Sc1'
_cod_database_code               1532286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,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
O5 O-2 0.5 0.5 0.36 0.29 0.0
Sc1 Sc+3 0 0 0 1 0.0
Ba1 Ba+2 0.2427 0.2427 0.49 0.5 0.0
Cu1 Cu+2 0 0.5 0 1 0.0
C1 C+4 0.5 0.5 0 0.96 0.0
O3 O-2 0.5 0 0.5 0.93 0.0
O4 O-2 0.3166 0.5 0 0.52 0.0
O2 O-2 0 0 0.5 1 0.0
O1 O-2 0 0.2652 0 1 0.0
