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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/1/52/19/1521911.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_1521911
loop_
_publ_author_name
'Schwunck, H.M.'
'Moser, P.'
'Jung, W.'
_publ_section_title
;
 Tl Cu(I) Cu(II) P2 O7 mit Kupfer in gemischter Valenz - ein
 Zwischenprodukt bei der Oxidation einer Tl / Cu / P Legierung mit
 Sauerstoff
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              463
_journal_page_last               466
_journal_volume                  625
_journal_year                    1999
_chemical_formula_sum            'Cu2 O7 P2 Tl'
_chemical_name_systematic        'Tl Cu2 (P2 O7)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.694
_cell_length_b                   9.248
_cell_length_c                   16.649
_cell_volume                     1338.615
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Schwunck_ZAACAB_1999_885.cif
_cod_data_source_block           Cu2O7P2Tl1
_cod_original_formula_sum        'Cu2 O7 P2 Tl1'
_cod_database_code               1521911
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
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 0.553 0.8267 0.4208 1 0.0
O5 O-2 0.12 0.1348 0.4799 1 0.0
O4 O-2 0.3767 0.8693 0.153 1 0.0
O7 O-2 0.0181 0.686 0.4325 1 0.0
Cu2 Cu+2 0.2218 0.0228 0.5654 1 0.0
Tl1 Tl+1 0.2134 0.9932 0.3306 1 0.0
P1 P+5 0.0676 0.2093 0.9832 1 0.0
Cu1 Cu+1 0.0559 0.747 0.1819 1 0.0
O6 O-2 0.2062 0.107 0.153 1 0.0
O3 O-2 0.3001 0.8965 0.4819 1 0.0
O1 O-2 0.0486 0.6809 0.2862 1 0.0
P2 P+5 0.572 0.2124 0.3492 1 0.0
