#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113922.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_4113922
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            'Ba Fe2 Ho O5'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.932787(32)
_cell_length_b                   3.918529(32)
_cell_length_c                   7.56186(6)
_cell_volume                     116.5339(16)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   NdBaFe2O5
_cod_data_source_file            ja0348132Bsi20030304_041321_05.cif
_cod_data_source_block           HO_340K_phase_1
_cod_original_formula_sum        'Ho Ba Fe2 O5'
_cod_database_code               4113922
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,+z
+x,-y,+z
-x,-y,+z
-x,-y,-z
+x,-y,-z
-x,+y,-z
+x,+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0069(9) 0.0 0 0.0216(13) 0.0 0.0149(11)
O2 0.0178(20) 0.0 0 0.0097(7) 0.0 0.0061(7)
O3 0.0170(21) 0.0 0 0.0124(8) 0.0 0.0091(7)
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
Ho 0.0 0.0 0.5 1.0 Uiso 0.00583(26) 1
Ba 0.0 0.0 0.0 1.0 Uiso 0.0092(4) 1
Fe 0.5 0.5 0.26421(11) 1.0 Uiso 0.00888(19) 2
O1 0.5 0.5 0.0 1.0 Uani 0.01447 1
O2 0.5 0.0 0.3143(4) 1.0 Uani 0.0112 2
O3 0.0 0.5 0.3129(4) 1.0 Uani 0.01287 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
HO 1.0
BA 1.0
FE 2.0
O 5.0
