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#$Date: 2016-12-27 16:57:15 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008094.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_1008094
loop_
_publ_author_name
'Klein, S.'
'Reinen, D.'
_publ_section_title
;
 The Structure of the Low-Temperature γ-Modification of Cs₂PbCu(NO₂)₆:
 A Powder Neutron Diffraction Study at 160 K
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              311
_journal_page_last               319
_journal_paper_doi               10.1016/S0022-4596(80)80025-9
_journal_volume                  32
_journal_year                    1980
_chemical_formula_structural     'Cs2 Pb Cu (N O2)6'
_chemical_formula_sum            'Cs2 Cu N6 O12 Pb'
_chemical_name_systematic        'Dicaesium lead hexanitrocuprate - γ'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.10(1)
_cell_formula_units_Z            8
_cell_length_a                   7.734(3)
_cell_length_b                   15.531(6)
_cell_length_c                   21.376(8)
_cell_volume                     2567.6
_cod_database_code               1008094
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
1/2+x,y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,-y,1/2-z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 8 f 0.125 0.375 0.125 1. 0 d
Cs2 Cs1+ 8 f -0.375 0.875 0.125 1. 0 d
Pb1 Pb2+ 8 f 0. 0. 0.25 0.5 0 d
Pb2 Pb2+ 8 f 0.5 0.5 0.25 0.5 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 a 0.5 0.5 0. 1. 0 d
N1 N3+ 8 f 0. 0. 0.0969(6) 1. 0 d
N2 N3+ 8 f 0.5 0.5 0.0969(6) 1. 0 d
N3 N3+ 8 f 0.928(7) 0.928(7) 0. 1. 0 d
N4 N3+ 8 f 0.7100(7) 0.7100(7) 0. 1. 0 d
N5 N3+ 8 f 0.8950(7) 0.1050(7) 0. 1. 0 d
N6 N3+ 8 f 0.5964(7) 0.4036(7) 0. 1. 0 d
O1 O2- 8 f 0.951(2) 0.049(2) 0.1251(14) 1. 0 d
O2 O2- 8 f 0.049(2) 0.951(2) 0.1251(14) 1. 0 d
O3 O2- 8 f 0.451(2) 0.549(2) 0.1251(14) 1. 0 d
O4 O2- 8 f 0.549(2) 0.451(2) 0.1251(14) 1. 0 d
O5 O2- 8 f 0.2588(15) 0.2588(15) -0.0498(12) 1. 0 d
O6 O2- 8 f 0.2588(15) 0.2588(15) 0.0498(12) 1. 0 d
O7 O2- 8 f 0.2412(15) 0.7588(15) 0.0498(12) 1. 0 d
O8 O2- 8 f 0.2412(15) 0.7588(15) -0.0498(12) 1. 0 d
O9 O2- 8 f 0.9626(12) 0.2242(16) 0. 1. 0 d
O10 O2- 8 f 0.7758(12) 0.0374(16) 0. 1. 0 d
O11 O2- 8 f 0.7242(12) 0.4626(16) 0. 1. 0 d
O12 O2- 8 f 0.5374(12) 0.7242(16) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Pb2+ 2.000
Cu2+ 2.000
N3+ 3.000
O2- -2.000
