#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008665.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_1008665
_chemical_name_systematic          'Dilithium copper oxide'
_chemical_formula_structural       'Li2 Cu O2'
_chemical_formula_sum              'Cu Li2 O2'
_publ_section_title                'Crystal and magnetic structure of Li2 Cu O2'
loop_
_publ_author_name
  'Sapina, F'
  'Rodriguez-Carvajal, J'
  'Sanchis, M J'
  'Ibanez, R'
  'Beltran, A'
  'Beltran, D'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    74
_journal_year                      1990
_journal_page_first                779
_journal_page_last                 784
_cell_length_a                     3.65447(5)
_cell_length_b                     2.86022(3)
_cell_length_c                     9.3774(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       98.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  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
  Li1   Li1+   4 j 0.5 0. 0.2869(3) 1.  0 d
  Cu1   Cu2+   2 b 0. 0.5 0.5 1.  0 d
  O1    O2-    4 i 0. 0. 0.3577(1) 1.  0 d
_refine_ls_R_factor_all            0.0313