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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000251.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_1000251
_chemical_name_systematic          'Lithium copper vanadate'
_chemical_formula_structural       'Li Cu (V O4)'
_chemical_formula_sum              'Cu Li O4 V'
_publ_section_title
;
New refinement of the room-temperature structure of Li Cu V O~4~
;
loop_
_publ_author_name
  'Lafontaine, M A'
  'Leblanc, M'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                1205
_journal_page_last                 1206
_cell_length_a                     5.662(1)
_cell_length_b                     5.809(1)
_cell_length_c                     8.758(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       288.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+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,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Cu2+   2.000
  V5+    5.000
  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 d 0.25 0.25 0.75 1.  0 d
  Cu1   Cu2+   4 a 0. 0. 0. 1.  0 d
  V1    V5+    4 e 0. 0.25 0.3860(1) 1.  0 d
  O1    O2-    8 h 0. 0.0164(5) 0.2748(4) 1.  0 d
  O2    O2-    8 i 0.2352(4) 0.25 -0.0007(3) 1.  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
  Cu1   0.0047(2) 0.0006(3) 0. 0.0027(3) 0. 0.0117(3)
  V1    0.0043(3) 0. 0. 0.0036(3) 0. 0.0073(4)
  O1    0.0103(9) -0.0006(9) 0. 0.0053(12) 0. 0.0122(12)
  O2    0.0065(8) 0. -0.0001(10) 0.0042(9) 0. 0.0116(10)
_refine_ls_R_factor_all            0.04