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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008369.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_1008369
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Chenavas, J'
'Hodeau, J L'
'Marezio, M'
'Karpinski, J'
'Kaldis, E'
_publ_section_title
;
Structure Determination of the new high-temperature Superconductor Y Ba
Cu O (2/4/7/14.30)
;
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              596
_journal_page_last               598
_journal_paper_doi               10.1038/334596a0
_journal_volume                  334
_journal_year                    1988
_chemical_formula_structural     'Y2 Ba4 Cu7 O14.30'
_chemical_formula_sum            'Ba4 Cu7 O14.3 Y2'
_chemical_name_systematic        'Diyttrium tetrabarium heptacuprate'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-A 2 2'
_symmetry_space_group_name_H-M   'A m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.851(1)
_cell_length_b                   3.869(1)
_cell_length_c                   50.29(2)
_cell_volume                     749.3
_refine_ls_R_factor_all          0.054
_cod_database_code               1008369
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
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
x,1/2+y,1/2-z
x,1/2-y,1/2+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
Ba1 Ba2+ 4 j 0.5 0.5 0.04310(3) 1. 0 d
Ba2 Ba2+ 4 j 0.5 0.5 0.18797(2) 1. 0 d
Y1 Y3+ 4 j 0.5 0.5 0.11545(4) 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 i 0. 0. 0.08293(5) 1. 0 d
Cu3 Cu2+ 4 i 0. 0. 0.14831(5) 1. 0 d
Cu4 Cu2+ 4 i 0. 0. 0.23012(5) 0.7 0 d
Cu5 Cu3+ 4 i 0. 0. 0.23012(5) 0.3 0 d
O1 O2- 4 i 0. 0. 0.0353(8) 1. 0 d
O2 O2- 4 j 0.5 0. 0.0871(3) 1. 0 d
O3 O2- 4 i 0. 0.5 0.0865(3) 1. 0 d
O4 O2- 4 j 0.5 0. 0.1430(3) 1. 0 d
O5 O2- 4 i 0. 0.5 0.1432(3) 1. 0 d
O6 O2- 4 i 0. 0. 0.1937(2) 1. 0 d
O7 O2- 4 i 0. 0.5 0.2328(3) 1. 0 d
O8 O2- 2 b 0. 0.5 0. 0.10(7) 0 d
O9 O2- 2 d 0.5 0. 0. 0.20(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
Cu3+ 3.000
O2- -2.000
