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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001831.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_1001831
loop_
_publ_author_name
'Suard, E'
'Mirebeau, I'
'Caignaert, V'
'Imbert, P'
'Balagurov, A M'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              10
_journal_page_last               20
_journal_paper_doi               10.1016/S0921-4534(97)01465-2
_journal_volume                  288
_journal_year                    1997
_chemical_formula_structural     'Y Ba2 (Cu0.67 Fe0.33) (Cu1.97 Fe0.03) O6.41'
_chemical_formula_sum            'Ba2 Cu2.64 Fe0.36 O6.41 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.64/0.36/6.41)
;
_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                   3.8697(1)
_cell_length_b                   3.8697(1)
_cell_length_c                   11.8353(4)
_cell_volume                     177.2
_refine_ls_R_factor_all          0.04
_cod_original_formula_sum        'Ba2 Cu2.64 Fe.36 O6.41 Y'
_cod_database_code               1001831
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 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1949(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.67(2) 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.33(2) 0 d
Cu2 Cu2+ 2 g -1. -1. -1. 0.985(10) 0 dum
Fe2 Fe2+ 2 g -1. -1. -1. 0.015(10) 0 dum
O1 O2- 4 i 0. 0.5 0.3798(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1527(3) 1. 0 d
O3 O2- 4 l 0.093(4) 0. 0. 0.1025(50) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.932
Fe2+ 2.000
O2- -2.000