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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/1/54/10/1541087.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_1541087
loop_
_publ_author_name
'Parise, J.B.'
'Torardi, C.C.'
'Subramanian, M.A.'
'Gopalakrishnan, J.'
'Sleight, A.W.'
'Prince, E.'
_publ_section_title
;
 Superconducting Tl2 Ba2 Cu O6+d: A high resolution neutron powder and
 single crystal x-ray diffraction investigation
;
_journal_name_full               'Physica C (Amsterdam)'
_journal_page_first              239
_journal_page_last               244
_journal_volume                  159
_journal_year                    1989
_chemical_formula_sum            'Ba2 Cu O6.1 Tl2'
_chemical_name_systematic        'Tl2 Ba2 Cu O6.1'
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4604
_cell_length_b                   5.4848
_cell_length_c                   23.2038
_cell_volume                     694.935
_citation_journal_id_ASTM        PHYCE6
_cod_data_source_file            Parise_PHYCE6_1989_1090.cif
_cod_data_source_block           Ba2Cu1O6.1Tl2
_cod_original_cell_volume        694.9353
_cod_original_formula_sum        'Ba2 Cu1 O6.1 Tl2'
_cod_database_code               1541087
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,y+1/2,z+1/2
-x,-y+1/2,z+1/2
x,-y+1/2,-z+1/2
-x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x,y+1/2,-z+1/2
-x,y+1/2,z+1/2
x,-y+1/2,z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z+1/2
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0 0 0.1163 1 0.0
O4 O-2 0.25 0.25 0.25 0.07 0.0
O3 O-2 0 -0.059 0.2895 0.49 0.0
O1 O-2 0.25 0.75 0 1 0.0
Tl1 Tl+3 0 -0.025 0.2024 0.5 0.0
Ba1 Ba+2 0.5 0 0.0828 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
