#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008542.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_1008542
_chemical_name_systematic          'Lanthanum copper oxide (2/1/4.2)'
_chemical_formula_structural       'La2 Cu O4.178'
_chemical_formula_sum              'Cu La2 O4.178'
_publ_section_title
;
EXAFS study at the LaL~III~ X-ray absorption edge of superconducting
materials obtained by fluorination of La~2-x~Sr~x~CuO~4~ oxides
(0<x<0.15)
;
loop_
_publ_author_name
  'Tuilier, M H'
  'Chevalier, B'
  'Tressaud, A'
  'Brisson, C'
  'Soubeyroux, J L'
  'Etourneau, J'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    200
_journal_year                      1992
_journal_page_first                113
_journal_page_last                 121
_cell_length_a                     5.328
_cell_length_b                     5.427
_cell_length_c                     13.194
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       381.5
_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
  Cu2+   2.356
  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. 0.0184(7) 0.3608(2) 1.  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 f 0. 0.5019(25) 0.3175(3) 1.  0 d
  O2    O2-    8 e 0.25 0.25 -0.0018(8) 1.  0 d
  O3    O2-    8 e 0.25 0.25 0.2646(36) 0.089(6)  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
  O1    0.01923(80) 0. 0. 0.1009(20) 0. 0.00047(10)
  O2    0.01062(80) 0. 0. 0.02011(100) 0. 0.00219(10)
_refine_ls_R_factor_all            0.102
_cod_database_code 1008542