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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/1/53/97/1539761.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_1539761
loop_
_publ_author_name
'Chen, X.-A.'
'Chen, Z.-F.'
'Heng, F.'
'Tang, Y.'
_publ_section_title
;
 Simulation of crystal structure of Tl Ba2 Can-1 Cun O2n+3
;
_journal_name_full               'Solid State Communications'
_journal_page_first              683
_journal_page_last               685
_journal_volume                  73
_journal_year                    1990
_chemical_formula_sum            'Ba2 Ca Cu2 O7 Tl'
_chemical_name_systematic        'Tl Ca Ba2 Cu2 O7'
_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                   12.73
_cell_volume                     188.396
_citation_journal_id_ASTM        SSCOA4
_cod_data_source_file            Chen_SSCOA4_1990_1909.cif
_cod_data_source_block           Ba2Ca1Cu2O7Tl1
_cod_original_cell_volume        188.3965
_cod_original_formula_sum        'Ba2 Ca1 Cu2 O7 Tl1'
_cod_database_code               1539761
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
Cu1 Cu+2 0.5 0.5 0.127 1 0.0
Ba1 Ba+2 0 0 0.281 1 0.0
O3 O-1 0 0 0.5 1 0.0
O2 O-1 0.5 0.5 0.281 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
Tl1 Tl+3 0.5 0.5 0.5 1 0.0
O1 O-1 0 0.5 0.127 1 0.0
