#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001711.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_1001711
loop_
_publ_author_name
'Rouillon, T'
'Caldes, M T'
'Genouel, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
An ordered oxygen deficient K2 Ni F4 structure: Pb2 Sr2 Cu Fe O6
;
_journal_coden_ASTM              JMACEP
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1163
_journal_page_last               1170
_journal_paper_doi               10.1039/jm9950501163
_journal_volume                  5
_journal_year                    1995
_chemical_formula_structural     'Pb2 Sr2 Cu Fe O6'
_chemical_formula_sum            'Cu Fe O6 Pb2 Sr2'
_chemical_name_systematic
;
Dilead distrontium copper(I) iron(III) oxide
;
_space_group_IT_number           30
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      30
_symmetry_space_group_name_Hall  'P -2ab 2'
_symmetry_space_group_name_H-M   'P 2 a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4606(3)
_cell_length_b                   5.5228(3)
_cell_length_c                   12.2112(6)
_cell_volume                     368.3
_refine_ls_R_factor_all          0.06
_cod_database_code               1001711
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,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
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
Pb1 Pb2+ 4 c 0. 0.506(1) 0.1445(2) 1. 0 d
Sr1 Sr2+ 4 c 0. -0.002(3) 0.3567(4) 1. 0 d
Fe1 Fe3+ 2 b 0.5 0. 0.5 1. 0 d
O1 O2- 4 c 0.108(6) -0.090(6) 0.145(3) 1. 0 d
O2 O2- 4 c 0. 0.5 0.332(3) 1. 0 d
O3 O2- 4 c 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Pb2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
