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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/09/1540969.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_1540969
loop_
_publ_author_name
'Shimakawa, Y.'
'Kubo, Y.'
'Igarashi, H.'
'Manako, T.'
'Nakabayashi, Y.'
_publ_section_title
;
 Rietveld analysis of Tl2 Ba2 Can-1 Cun O4+2N (n= 1, 2 and 3) by powder
 X-Ray diffraction
;
_journal_name_full               'Physica C (Amsterdam)'
_journal_page_first              97
_journal_page_last               102
_journal_volume                  156
_journal_year                    1988
_chemical_formula_sum            'Ba2 Cu O6 Tl2'
_chemical_name_systematic        'Tl2 Ba2 Cu O6'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.85944
_cell_length_b                   3.85944
_cell_length_c                   23.1272
_cell_volume                     344.486
_citation_journal_id_ASTM        PHYCE6
_cod_data_source_file            Shimakawa_PHYCE6_1988_163.cif
_cod_data_source_block           Ba2Cu1O6Tl2
_cod_original_cell_volume        344.4861
_cod_original_formula_sum        'Ba2 Cu1 O6 Tl2'
_cod_database_code               1540969
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
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
Tl2 Tl+3 0.5 0.5 0.0841 0.009 0.0
O3 O-2 0 0.5 0 1 0.0
Cu1 Cu+2 0 0 0 0.994 0.0
O2 O-2 0 0 0.114 1 0.0
Tl1 Tl+3 0 0 0.2031 0.995 0.0
O1 O-2 0.5 0.5 0.212 1 0.0
Ba1 Ba+2 0.5 0.5 0.0841 0.991 0.0
