#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007744
loop_
_publ_author_name
'Brodt, K.'
'Fuess, H.'
'Paulus, E. F.'
'Assmus, W.'
'Kowalewski, J.'
_publ_section_title
;
 Untwinned single crystals of the high-temperature superconductor
 YBa2Cu3O7-x
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              354
_journal_page_last               358
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'Ba2 Cu2.941 O6.822 Y'
_chemical_name_mineral           YBa2Cu2.94O6.82
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.836
_cell_length_b                   3.883
_cell_length_c                   11.686
_cell_volume                     174.065
_exptl_crystal_density_diffrn    6.292
_[local]_cod_chemical_formula_sum_orig 'Y Ba2 Cu2.941 O6.822'
_cod_database_code               9007744
_amcsd_database_code             AMCSD#0009833
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y1 0.00600 0.00490 0.00510 0.00000 0.00000 0.00000
Ba1 0.01000 0.00690 0.00760 0.00000 0.00000 0.00000
Cu1 0.00970 0.00770 0.00450 0.00000 0.00000 0.00000
Cu2 0.00520 0.00430 0.00830 0.00000 0.00000 0.00000
O1 0.01400 0.01100 0.00700 0.00000 0.00000 0.00000
O2 0.00600 0.00600 0.01000 0.00000 0.00000 0.00000
O3 0.00700 0.00400 0.01000 0.00000 0.00000 0.00000
O4 0.03200 0.01100 0.01300 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Y1 0.50000 0.50000 0.50000 1.00000 0.00530
Ba1 0.50000 0.50000 0.18434 1.00000 0.00820
Cu1 0.00000 0.00000 0.00000 0.94100 0.00730
Cu2 0.00000 0.00000 0.35588 1.00000 0.00600
O1 0.00000 0.00000 0.15800 0.92100 0.01060
O2 0.50000 0.00000 0.37860 1.00000 0.00730
O3 0.00000 0.50000 0.37860 1.00000 0.00700
O4 0.00000 0.50000 0.00000 0.83000 0.01900
O5 0.50000 0.00000 0.00000 0.15000 0.01800