#------------------------------------------------------------------------------
#$Date: 2009-07-11 16:11:19 +0300 (Sat, 11 Jul 2009) $
#$Revision: 919 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/unparsable-formulae1/1100062.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_1100062
_chemical_name_systematic
;
Lithium Iron Iodate (1/0.3333/2/6)
;
_chemical_formula_structural      'Li Fe1/3 I2 O6'
_chemical_formula_sum              'Fe1/3 I2 Li O6'
_publ_section_title
;
X-ray powder diffraction data and Rietveld refinement for a new iodate: 
(LiFe~1/3~)(IO~3~)~2~
;
loop_
_publ_author_name
  'Lan, Y'
  'Chen, X'
  'Tao, Z'
  'Xie, A'
  'Jiang, P'
  'Xu, T'
  'Xu, Y'
_journal_name_full                 'Power Diffraction'
_journal_volume                    17
_journal_year                      2002
_journal_page_first                132
_journal_page_last                 134
_cell_length_a                      5.4632(2)
_cell_length_b                      5.4632(2)
_cell_length_c                      5.0859(6)
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                  120
_cell_volume                        131.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M    'P 63'
_symmetry_Int_Tables_number        173
_symmetry_cell_setting             Hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,z'
  '-x,-y,1/2+z'
  'y,-x+y,1/2+z'
  'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+  3.000
  I5+   5.000
  Li1+  1.000
  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
  Li    Li1+   2 a   0           0          0.404(1)    0.5     0 d
  Fe    Fe3+   2 a   0           0          0.404(1)    0.1667  0 d
  I     I5+    2 b   0.3333      0.6667     0           1.      0 d
  O     O2-    6 c   0.336(1)    0.265(1)   0.356(1)    1.      0 d

_refine_ls_R_factor_all            0.07

