#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/29/1532997.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_1532997
loop_
_publ_author_name
'Karen, P.'
_publ_section_title
;
 Chemistry and thermodynamics of the twin charge-ordering transitions in R
 Ba Fe2 O5+w
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              281
_journal_page_last               292
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Ba Dy Fe2 O5.013'
_chemical_name_systematic        'Dy Ba (Fe2 O5.013)'
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.03833
_cell_length_b                   3.84648
_cell_length_c                   7.54026
_cell_volume                     233.139
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Karen_JSSCBI_2004_1811.cif
_cod_data_source_block           Ba1Dy1Fe2O5.013
_cod_original_cell_volume        233.1394
_cod_original_formula_sum        'Ba1 Dy1 Fe2 O5.013'
_cod_database_code               1532997
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z
x+1/2,-y,-z
-x,y,-z
-x,-y,-z
x-1/2,y,-z
-x-1/2,y,z
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
Fe2 Fe+2 0.75 0.5 0.2683 1 0.0
O1 O-2 0.25 0.5 -0.001 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
Dy1 Dy+3 0 0 0.5 1 0.0
Fe1 Fe+3 0.25 0.5 0.2547 1 0.0
O2 O-2 0.75 0 0.318 1 0.0
O4 O-2 0.0152 0.5 0.3098 1 0.0
O5 O-2 0.25 0.5 0.5 0.013 0.0
O3 O-2 0.25 0 0.308 1 0.0
