#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001640.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_1001640
loop_
_publ_author_name
'Caignaert, V'
'Mirebeau, I'
'Bouree, F'
'Nguyen, N'
'Ducouret, A'
'Greneche, J - M'
'Raveau, B'
_publ_section_title
;
Crystal and magnetic structure of Y Ba Cu Fe O5
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              24
_journal_page_last               35
_journal_paper_doi               10.1006/jssc.1995.1004
_journal_volume                  114
_journal_year                    1995
_chemical_formula_structural     'Y Ba Cu Fe O5'
_chemical_formula_sum            'Ba Cu Fe O5 Y'
_chemical_name_systematic        'Yttrium barium copper iron(III) oxide'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_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                   3.8751(1)
_cell_length_b                   3.8751(1)
_cell_length_c                   7.6790(2)
_cell_volume                     115.3
_refine_ls_R_factor_all          0.032
_cod_database_code               1001640
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2854(3) 0.5 0 d
Fe1 Fe3+ 2 h 0.5 0.5 0.2525(3) 0.5 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 4 i 0.5 0. 0.3156(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
