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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531411.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_1531411
loop_
_publ_author_name
'Grybos, J.'
'Guskos, N.'
'Wabia, M.'
'Typek, J.'
_publ_section_title
;
 Main- and superstructure by X-ray scattering for annealed single crystal
 of Y Ba2 Cu3 O6.5
;
_journal_name_full               'Molecular Physics Reports'
_journal_page_first              121
_journal_page_last               128
_journal_volume                  34
_journal_year                    2001
_chemical_formula_sum            'Ba2 Cu3 O6.71 Y'
_chemical_name_systematic        'Y Ba2 Cu3 O6.71'
_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_formula_units_Z            2
_cell_length_a                   7.684
_cell_length_b                   3.886
_cell_length_c                   11.777
_cell_volume                     351.662
_citation_journal_id_ASTM        MPREFZ
_cod_data_source_file            Grybos_MPREFZ_2001_1190.cif
_cod_data_source_block           Ba2Cu3O6.71Y1
_cod_original_cell_volume        351.6615
_cod_original_formula_sum        'Ba2 Cu3 O6.71 Y1'
_cod_database_code               1531411
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+2 0.5 0 0 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
O2 O-2 0.25 0 0.379 1 0.0
O5 O-2 0 0 0.1573 1 0.0
O7 O-2 0.5 0.5 0 0.65 0.0
O6 O-2 0.5 0 0.1553 1 0.0
O1 O-2 0 0.5 0 0.77 0.0
Cu3 Cu+2 0 0 0.3574 1 0.0
Y1 Y+3 0.2519 0.5 0.5 1 0.0
Ba1 Ba+2 0.2462 0.5 0.1882 1 0.0
O4 O-2 0.5 0.5 0.3779 1 0.0
O3 O-2 0 0.5 0.3779 1 0.0
Cu4 Cu+2 0.5 0 0.3546 1 0.0
