#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001702.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_1001702
_chemical_name_systematic
;
Lanthanum strontium copper iron oxide (5.2/2.8/6.8/1.2/20)
;
_chemical_formula_structural       'La5.2 Sr2.8 Cu6.8 Fe1.2 O20'
_chemical_formula_sum              'Cu6.8 Fe1.2 La5.2 O20 Sr2.8'
_publ_section_title
;
Powder neutron diffraction study of the ordered oxygen-deficient
perovskites (La, Sr)8 Cu8-x Fex O20
;
loop_
_publ_author_name
  'Genouel, R'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    7
_journal_year                      1995
_journal_page_first                2181
_journal_page_last                 2184
_cell_length_a                     10.7870(3)
_cell_length_b                     10.7870(3)
_cell_length_c                     3.8915(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       452.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
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'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Sr2+   2.000
  Cu2+   2.235
  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
  La1   La3+   8 j 0.2585(1) 0.4710(1) 0.5 0.65  0 d
  Sr1   Sr2+   8 j 0.2585(1) 0.4710(1) 0.5 0.35  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 0.4  0 d
  Fe1   Fe3+   2 a 0. 0. 0. 0.6  0 d
  Cu2   Cu2+   2 d 0.5 0. 0. 1.  0 d
  Cu3   Cu2+   4 g 0.2225(1) 0.7225(1) 0. 1.  0 d
  O1    O2-    2 b 0. 0. 0.5 1.  0 d
  O2    O2-    2 c 0.5 0. 0.5 1.  0 d
  O3    O2-    4 h 0.2195(1) 0.7195(1) 0.5 1.  0 d
  O4    O2-    4 g 0.3768(2) 0.8768(2) 0. 1.  0 d
  O5    O2-    8 i 0.1578(2) 0.0958(2) 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  O2    0.0297(15) 0.0123(19) 0. 0.0297(15) 0. 0.0043(11)
  O3    0.0182(9) 0.0092(10) 0. 0.0182(9) 0. 0.0041(6)
_refine_ls_R_factor_all            0.035
_cod_database_code 1001702