#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001422.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_1001422
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of tetragonal, superconducting
YBa₂(Cu~0.93~Fe~0.05~)₃O₇
;
_journal_coden_ASTM              ZPCMDN
_journal_name_full               'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first              43
_journal_page_last               52
_journal_volume                  71
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 (Cu0.93 Fe0.05)3 O6.92'
_chemical_formula_sum            'Ba2 Cu2.79 Fe0.15 O6.92 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/0.2/6.9)
;
_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                   3.863(1)
_cell_length_b                   3.863(1)
_cell_length_c                   11.626(3)
_cell_volume                     173.5
_refine_ls_R_factor_all          0.036
_cod_original_formula_sum        'Ba2 Cu2.79 Fe.15 O6.92 Y'
_cod_database_code               1001422
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 0.1861(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.86 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.1 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3574(2) 0.97 0 d
Fe2 Fe2+ 2 g 0. 0. 0.3574(2) 0.03 0 d
O1 O2- 2 f 0. 0.5 0. 0.50(3) 0 d
O2 O2- 4 i 0.5 0. 0.3782(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.1573(3) 0.96 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.330
Fe2+ 2.330
O2- -2.000
