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#$Date: 2015-09-12 18:16:21 +0300 (Sat, 12 Sep 2015) $
#$Revision: 156063 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530847.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_1530847
loop_
_publ_author_name
'Subramanian, M.A.'
'Parise, J.B.'
'Sleight, A.W.'
'Calabrese, J.C.'
'Torardi, C.C.'
'Gopalakrishnan, J.'
_publ_section_title
;
 Crystal structure of Tl Ba2 Ca2 Cu3 O9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              192
_journal_page_last               195
_journal_volume                  77
_journal_year                    1988
_chemical_formula_sum            'Ba1.9 Ca1.9 Cu3 O9 Tl1.1'
_chemical_name_systematic        'Tl1.1 Ba1.9 Ca1.9 Cu3 O9'
_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                   3.853
_cell_length_b                   3.853
_cell_length_c                   15.913
_cell_volume                     236.238
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Subramanian_JSSCBI_1988_1672.cif
_cod_data_source_block           Ba1.9Ca1.9Cu3O9Tl1.1
_cod_original_cell_volume        236.2382
_cod_database_code               1530847
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
O1 O-2 0 0.5 0.5 1 0.0
O3 O-2 0 0 0.1277 1 0.0
Cu1 Cu+2 0 0 0.5 1 0.0
O2 O-2 0 0.5 0.3019 1 0.0
Ba1 Ba+2 0.5 0.5 0.1729 0.94 0.0
Tl1 Tl+3 0.085 0 0 0.25 0.0
O4 O-2 0.5 0.5 0 1 0.0
Tl2 Tl+3 0.5 0.5 0.3953 0.05 0.0
Cu2 Cu+2 0 0 0.2991 1 0.0
Ca1 Ca+2 0.5 0.5 0.3953 0.95 0.0
