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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/1/52/65/1526505.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_1526505
loop_
_publ_author_name
'Jones, M.O.'
'Hervieu, M.'
'Gameson, I.'
'Edwards, P.P.'
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
 A combined X-ray and neutron-powder diffraction study of a superstructure
 derived from Tl0.75 Sr1.8 Ba0.2 Cu Oy
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              22
_journal_page_last               28
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'Ba0.297 Cu N0.25 O4.562 Sr1.703 Tl0.75'
_chemical_name_systematic        'Tl0.75 Sr1.703 Ba0.297 Cu O3.812 (N O3)0.25'
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   3.7526
_cell_length_b                   11.6016
_cell_length_c                   9.1898
_cell_volume                     400.089
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Jones_JSSCBI_2000_35.cif
_cod_data_source_block           Ba0.297Cu1N0.25O4.562Sr1.703Tl0.75
_cod_original_cell_volume        400.0886
_cod_original_formula_sum        'Ba0.297 Cu1 N0.25 O4.562 Sr1.703 Tl0.75'
_cod_database_code               1526505
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
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
O8 O-2 0 0.5 0.5 1 0.0
N1 N+5 0 0 0 0.25 0.0
O4 O-2 0 0.334 0.224 1 0.0
Sr1 Sr+2 0.5 0.1664 0.2946 0.7773 0.0
O7 O-2 0 0.169 0.5 0.947 0.0
O6 O-2 0.5 0.333 0.5 0.58 0.0
Cu2 Cu+1 0 0.337 0.5 1 0.0
Ba1 Ba+2 0.5 0.1664 0.2946 0.2227 0.0
Tl2 Tl+3 0 0.3206 0 0.75 0.0
Tl1 Tl+3 0 0 0 0.75 0.0
O2 O-2 0.5 0.5 0 1 0.0
O1 O-2 0.5 0.143 0 1 0.0
Cu1 Cu+1 0 0 0.5 1 0.0
N2 N+5 0 0.3206 0 0.25 0.0
Sr2 Sr+2 0.5 0.5 0.3037 1 0.0
O5 O-2 0.5 0 0.5 0.632 0.0
O3 O-2 0 0 0.285 1 0.0
