#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008029.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_1008029
_chemical_name_systematic          'Dicaesium lead hexanitrocuprate - $-alpha'
_chemical_formula_structural       'Cs2 Pb Cu (N O2)6'
_chemical_formula_sum              'Cs2 Cu N6 O12 Pb'
_publ_section_title
;
The structure of the high temperature $-alpha modification of Cs~2~ Pb
Cu (N O~2~)~6~ and the Jahn-Teller induced $-alpha $-beta phase
transition - a neutron diffraction study
;
loop_
_publ_author_name
  'Klein, S'
  'Reinen, D'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    25
_journal_year                      1978
_journal_page_first                295
_journal_page_last                 299
_cell_length_a                     10.97(2)
_cell_length_b                     10.97(2)
_cell_length_c                     10.97(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1320.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3'
_symmetry_Int_Tables_number        202
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  '-y,1/2+z,1/2+x'
  '1/2-y,z,1/2+x'
  '1/2-y,1/2+z,x'
  '-z,1/2+x,1/2+y'
  '1/2-z,x,1/2+y'
  '1/2-z,1/2+x,y'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  'y,1/2-z,1/2+x'
  '1/2+y,-z,1/2+x'
  '1/2+y,1/2-z,x'
  'z,1/2-x,1/2+y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2-x,y'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  'y,1/2+z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2+y,1/2+z,-x'
  'z,1/2+x,1/2-y'
  '1/2+z,x,1/2-y'
  '1/2+z,1/2+x,-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Pb2+   2.000
  Cu2+   2.000
  N3+    3.000
  O2-   -2.000
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 c 0.25 0.25 0.25 1.  0 d
  Pb1   Pb2+   4 b 0. 0. 0.5 1.  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  N1    N3+   24 e 0. 0. 0.1981(4) 1.  0 d
  O1    O2-   48 h 0. 0.0968(5) 0.2612(6) 1.  0 d
_refine_ls_R_factor_all            0.041
_cod_database_code 1008029