#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001712.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_1001712
_chemical_name_systematic
;
Dilead distrontium copper(I) iron(III) oxide
;
_chemical_formula_structural       'Pb2 Sr2 Cu Fe O6'
_chemical_formula_sum              'Cu Fe O6 Pb2 Sr2'
_publ_section_title
;
An ordered oxygen deficient K2 Ni F4 structure: Pb2 Sr2 Cu Fe O6
;
loop_
_publ_author_name
  'Rouillon, T'
  'Caldes, M T'
  'Genouel, R'
  'Michel, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    5
_journal_year                      1995
_journal_page_first                1163
_journal_page_last                 1170
_journal_issue                     8
_cell_length_a                     5.4604(3)
_cell_length_b                     5.5227(3)
_cell_length_c                     12.2110(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       368.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 21 a m'
_symmetry_Int_Tables_number        26
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,-z'
  '1/2+x,-y,-z'
  '1/2+x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Pb2+   2.000
  Sr2+   2.000
  Fe3+   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
  Cu1   Cu1+   2 a 0.25 0.25 0. 1.  0 d
  Pb1   Pb2+   4 c 0.25 0.751(2) 0.1446(2) 1.  0 d
  Sr1   Sr2+   4 c 0.25 0.256(3) 0.3570(5) 1.  0 d
  Fe1   Fe3+   2 b 0.25 0.75 0.5 1.  0 d
  O1    O2-    4 c 0.164(6) 0.176(6) 0.148(3) 1.  0 d
  O2    O2-    4 c 0.25 0.75 0.333(3) 1.  0 d
  O3    O2-    2 b 0. 0. 0.5 1.  0 d
  O4    O2-    2 b 0.5 0.5 0.5 1.  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1001712