#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008572.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_1008572
_chemical_name_systematic          'Lanthanum copper oxide (2/1/4)'
_chemical_formula_structural       'La2 Cu O4'
_chemical_formula_sum              'Cu La2 O4'
_publ_section_title
;
Structural aspects of the phase separation in La~2~CuO~4.032~
;
loop_
_publ_author_name
  'Chaillout, C'
  'Bordet, P'
  'Chenavas, J'
  'Cheong, S W'
  'Fisk, Z'
  'Marezio, M'
  'Morosin, B'
  'Schirber, J E'
_journal_name_full
;
Materials Research Society Symposia Proceedings
;
_journal_coden_ASTM                MRSPDH
_journal_volume                    169
_journal_year                      1990
_journal_page_first                47
_journal_page_last                 52
_cell_length_a                     5.350(1)
_cell_length_b                     13.148(6)
_cell_length_c                     5.398(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       379.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c a'
_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,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'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  La1   La3+   8 f 0. 0.36111(4) 0.0069(1) 1.  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 f 0. 0.18307(8) -0.0356(3) 0.943(5)  0 d
  O2    O2-    8 e 0.25 0.99303(7) 0.75 0.993(4)  0 d
  O3    O2-   16 g 0.030(5) 0.182(2) 0.100(5) 0.024(2)  0 d
  O4    O2-    8 e 0.25 0.243(4) 0.25 0.016(2)  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
  La1   0.0055(7) 0. 0. 0.0030(2) 0.0002(2) 0.0022(6)
  Cu1   0.0042(9) 0. 0. 0.0050(3) 0. 0.0001(8)
  O1    0.0077(6) 0. 0. 0.0040(3) -0.0014(4) 0.0123(5)
  O2    0.0055(7) 0. 0.0007(2) 0.0094(3) 0. 0.0023(6)
_refine_ls_R_factor_all            0.039