#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/65/1516578.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_1516578
loop_
_publ_author_name
'Odier, Philippe'
'Gotor, Francisco J.'
'Pellerin, Nadia'
'Lobo, Ricardo P.S.M.'
'Dembinski, Kristof'
'Ayache, Jeanne'
'Noel, Henry'
'Potel, Michel'
'Chaminade, Jean Pierre'
'Collin, Gaston'
_publ_section_title
;
 Copper deficiency in YBa2Cu3O7-x ceramics, textured and single crystals
;
_journal_name_full               'Materials Science and Engineering B'
_journal_page_first              117
_journal_page_last               122
_journal_volume                  52
_journal_year                    1998
_chemical_formula_structural     YBa2Cu2.92O6
_chemical_formula_sum            'Ba2 Cu2.92 O6 Y'
_chemical_name_systematic        'Yttrium Baryum Copper Oxide'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_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                   3.864(2)
_cell_length_b                   3.864(2)
_cell_length_c                   11.782(2)
_cell_volume                     175.91(13)
_cod_data_source_file            YBa2Cu2_92O6_P4_mmm_DC251.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Y1 Ba2 Cu2.92 O6'
_cod_database_code               1516578
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_B_iso_or_equiv
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0.410(6)
Ba1 Ba2+ 2 h 0.5 0.5 0.194114(3) 1. 0.768(3)
Cu1 Cu3+ 1 a 0. 0. 0. 0.926(4) 1.01(1)
Cu2 Cu2+ 2 g 0. 0. 0.36061(6) 1. 0.478(6)
O1 O2- 2 g 0. 0. 0.1516(4) 1 1.41(4)
O2 O2- 4 i 0.5 0. 0.3784(2) 1. 0.63(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu3+ 2.860
Cu2+ 2.000
O2- -2.000
