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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/1/54/02/1540277.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_1540277
loop_
_publ_author_name
'Liang, J.-K.'
'Zhang, Y.L.'
'Ni, Y.M.'
'Huang, J.Q.'
'Che, G.-C.'
'Xie, S.-S.'
'Cheng Xiangrong'
_publ_section_title
;
 Crystal structure and superconductivity of Tl Ba2 Ca2 Cu3 O8.5
;
_journal_name_full               'Modern Physics Letters B'
_journal_page_first              561
_journal_page_last               569
_journal_volume                  3
_journal_year                    1989
_chemical_formula_sum            'Ba2 Ca2 Cu3 O8.5 Tl'
_chemical_name_systematic        'Tl Ba2 Ca2 Cu3 O8.5'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.847
_cell_length_b                   3.847
_cell_length_c                   15.89
_cell_volume                     235.163
_citation_journal_id_ASTM        MPLBET
_cod_data_source_file            Liang_MPLBET_1989_1877.cif
_cod_data_source_block           Ba2Ca2Cu3O8.5Tl1
_cod_original_cell_volume        235.1626
_cod_original_formula_sum        'Ba2 Ca2 Cu3 O8.5 Tl1'
_cod_database_code               1540277
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
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
O3 O-2 0 0 0.325 0.945 0.0
Cu2 Cu+2 0 0 0.2 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
Ba1 Ba+2 0.5 0.5 0.32 1 0.0
O4 O-2 0.5 0.5 0.5 0.945 0.0
Ca1 Ca+2 0.5 0.5 0.1 1 0.0
O1 O-2 0 0.5 0 0.945 0.0
Tl1 Tl+3 0 0 0.5 1 0.0
O2 O-2 0 0.5 0.2 0.945 0.0
