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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221093.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_7221093
loop_
_publ_author_name
'Karen, P.'
'Woodward, P.M.'
_publ_section_title
;
 Synthesis and structural investigations of the double perovskites RE Ba
 Fe2 O5+w (RE = Nd, Sm)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              789
_journal_page_last               797
_journal_volume                  9
_journal_year                    1998
_chemical_formula_sum            'Ba Fe2 Nd O5.129'
_chemical_name_systematic        'Nd Ba Fe2 O5.129'
_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                   3.96204
_cell_length_b                   3.96204
_cell_length_c                   7.67731
_cell_volume                     120.517
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Karen_JMACEP_1998_155.cif
_cod_data_source_block           Ba1Fe2Nd1O5.129
_cod_original_cell_volume        120.5166
_cod_original_formula_sum        'Ba1 Fe2 Nd1 O5.129'
_cod_database_code               7221093
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
Fe2 Fe+2 0.5 0.5 0.25 0.13 0.0
Nd1 Nd+3 0 0 0.5 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
O3 O-2 0.5 0.5 0.5 0.13 0.0
O1 O-2 0.5 0.5 0 1 0.0
O2 O-2 0 0.5 0.3019 1 0.0
Fe1 Fe+2 0.5 0.5 0.2599 0.87 0.0
