#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:40:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178910 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113936.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_4113936
loop_
_publ_author_name
'Patrick M. Woodward'
'Emmanuelle Suard'
'Pavel Karen'
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.86661(22)
_cell_length_b                   2.86661
_cell_length_c                   2.86661
_cell_volume                     23.5562(18)
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Iron
_cod_data_source_file            ja0348132Bsi20030304_041321_20.cif
_cod_data_source_block           ND_300K_phase_3
_cod_database_code               4113936
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
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+y,+z,+x
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-z,+x,+y
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-z,+x,-y
-y,-z,+x
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-x,+y,-z
-z,-x,+y
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-x,-y,+z
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-y,+z,+x
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-y,-x,-z
-z,-y,-x
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-x,+z,+y
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-y,+x,+z
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+z+1/2,+x+1/2,+y+1/2
+y+1/2,+z+1/2,+x+1/2
+x+1/2,+y+1/2,-z+1/2
-z+1/2,+x+1/2,+y+1/2
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-z+1/2,+x+1/2,-y+1/2
-y+1/2,-z+1/2,+x+1/2
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-x+1/2,+y+1/2,-z+1/2
-z+1/2,-x+1/2,+y+1/2
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-y+1/2,-z+1/2,-x+1/2
-x+1/2,-y+1/2,+z+1/2
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-y+1/2,+z+1/2,-x+1/2
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-y+1/2,+z+1/2,+x+1/2
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-x+1/2,+y+1/2,+z+1/2
-y+1/2,-x+1/2,-z+1/2
-z+1/2,-y+1/2,-x+1/2
-x+1/2,-z+1/2,-y+1/2
-y+1/2,-x+1/2,+z+1/2
+z+1/2,-y+1/2,-x+1/2
-x+1/2,+z+1/2,-y+1/2
+z+1/2,-y+1/2,+x+1/2
+x+1/2,+z+1/2,-y+1/2
-x+1/2,+z+1/2,+y+1/2
+y+1/2,-x+1/2,+z+1/2
+z+1/2,+y+1/2,-x+1/2
-y+1/2,+x+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
FE1 0.0 0.0 0.0 1.0 Uiso -0.003(4) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
FE 2.0
