#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006133.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_1006133
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.94/0.06/1/3.9)
;
_chemical_formula_structural       '(La1.94 Sr0.06) (Ni O3.94)'
_chemical_formula_sum            'La1.94 Ni O3.94 Sr0.06'
_[local]_cod_chemical_formula_sum_orig 'La1.94 Ni O3.94 Sr.06'
_publ_section_title
;
Oxygen vacancy ordering in La(2-x) Sr(x) Ni O(4-$-delta) (0 <= x
<=0.5): the crystal structure and defects investigated by neutron
diffraction
;
loop_
_publ_author_name
  'Medarde, M'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Zeitschrift fuer Physik, B (1984-)'
_journal_coden_ASTM                ZPCMDN
_journal_volume                    102
_journal_year                      1997
_journal_page_first                307
_journal_page_last                 315
_cell_length_a                     5.4332(4)
_cell_length_b                     5.4994(4)
_cell_length_c                     12.5734(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       375.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B m a b'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,z'
  '1/2-x,-y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Sr2+   2.000
  Ni2+   1.940
  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 f 0. -0.010(1) 0.3631(4) 0.97  0 d
  Sr1   Sr2+   8 f 0. -0.010(1) 0.3631(4) 0.03  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0.25 0.25 -0.008(1) 0.97(1)  0 d
  O2    O2-    8 f 0. 0.036(2) 0.1776(5) 1.  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1006133
_journal_paper_doi 10.1007/s002570050293