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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/35/1533557.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_1533557
loop_
_publ_author_name
'Tancret, N.'
'Roussel, P.'
'Abraham, F.'
_publ_section_title
;
 New Ba5 M5-x Ptx Cl O13 (M= Fe, Co) oxychlorides with layered
 perovskite-related structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1023
_journal_page_last               1031
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Ba5 Cl Fe3.451 O13 Pt1.549'
_chemical_name_systematic        'Ba5 Fe3.451 Pt1.549 Cl O13'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.7965
_cell_length_b                   5.7965
_cell_length_c                   25.141
_cell_volume                     731.551
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Tancret_JSSCBI_2004_1616.cif
_cod_data_source_block           Ba5Cl1Fe3.451O13Pt1.549
_cod_original_cell_volume        731.5515
_cod_original_formula_sum        'Ba5 Cl1 Fe3.451 O13 Pt1.549'
_cod_database_code               1533557
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-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
Fe1 Fe+3 0 0 0.6076 0.683 0.0
Fe3 Fe+3 0 0 0 0.085 0.0
O2 O-2 0.693 0.8465 0.44861 1 0.0
Ba3 Ba+2 0.3333 0.6667 0.96069 1 0.0
O3 O-2 0.3333 0.6667 0.75 1 0.0
O1 O-2 0.325 0.1625 0.3486 1 0.0
Cl1 Cl-1 0.3333 0.6667 0.25 1 0.0
Pt2 Pt+4 0 0 0 0.915 0.0
Fe2 Fe+3 0.3333 0.6667 0.82051 1 0.0
Pt1 Pt+4 0 0 0.6076 0.317 0.0
Ba2 Ba+2 0.3333 0.6667 0.37125 1 0.0
Ba1 Ba+2 0 0 0.25 1 0.0