#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001204.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_1001204
_chemical_name_systematic
;
Lathanum strontium copper oxide (0.8/1.2/1/3.4)
;
_chemical_formula_structural       'La.74 Sr1.2 Cu O4'
_chemical_formula_analytical       'La0.8 Sr1.2 Cu O3.4'
_chemical_formula_sum              'Cu La.74 O4 Sr1.2'
_publ_section_title
;
Oxygen Defect K~2~NiF~4~-Type Oxides: The Compounds La~2-x~Sr~x~CuO~4-
x/2+d~
;
loop_
_publ_author_name
  'Nguyen, N'
  'Choisnet, J'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    39
_journal_year                      1981
_journal_page_first                120
_journal_page_last                 127
_cell_length_a                     18.804
_cell_length_b                     18.804
_cell_length_c                     12.941
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4575.8
_cell_formula_units_Z              50
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  La3+   3.000
  Cu2+   2.000
  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
  Sr1   Sr2+   4 e 0. 0. 0.347 1.  0 d
  Sr2   Sr2+  16 n 0.194 0. 0.359 0.75  0 d
  La1   La3+  16 n 0.194 0. 0.359 0.25  0 d
  Sr3   Sr2+  16 n 0.403 0. 0.356 0.75  0 d
  La2   La3+  16 n 0.403 0. 0.356 0.25  0 d
  Sr4   Sr2+  16 m 0.2 0.2 0.357 1.  0 d
  Sr5   Sr2+  16 m 0.41 0.41 0.358 1.  0 d
  La3   La3+  32 o 0.389 0.192 0.357 0.9  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   8 i 0.2 0. 0. 1.  0 d
  Cu3   Cu2+   8 i 0.4 0. 0. 1.  0 d
  Cu4   Cu2+   8 h 0.2 0.2 0. 1.  0 d
  Cu5   Cu2+   8 h 0.405 0.405 0. 1.  0 d
  Cu6   Cu2+  16 l 0.403 0.205 0. 1.  0 d
  O1    O2-    4 e 0. 0. 0.168 1.  0 d
  O2    O2-   16 n 0.216 0. 0.168 1.  0 d
  O3    O2-   16 n 0.382 0. 0.168 1.  0 d
  O4    O2-   16 m 0.182 0.182 0.172 1.  0 d
  O5    O2-   16 m 0.4 0.4 0.168 1.  0 d
  O6    O2-   32 o 0.4 0.202 0.163 1.  0 d
  O7    O2-    8 i 0.1 0. 0. 1.  0 d
  O8    O2-    8 i 0.3 0. 0. 1.  0 d
  O9    O2-    4 c 0. 0.5 0. 1.  0 d
  O10   O2-   16 l 0.214 0.1 0. 1.  0 d
  O11   O2-   16 l 0.43 0.1 0. 1.  0 d
  O12   O2-   16 l 0.3 0.2 0. 1.  0 d
  O13   O2-   16 l 0.39 0.31 0. 1.  0 d
  O14   O2-    8 j 0.2 0.5 0. 1.  0 d
  O15   O2-    8 j 0.4 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.064