#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008021.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_1008021
_chemical_name_systematic          'URANIUM(III) IODIDE'
_chemical_formula_structural       'U I3'
_chemical_formula_sum              'I3 U'
_publ_section_title
;
The structure of uranium(III) triiodide by neutron diffraction
;
loop_
_publ_author_name
  'Levy, J H'
  'Taylor, J C'
  'Wilson, P W'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                880
_journal_page_last                 882
_cell_length_a                     14.011(16)
_cell_length_b                     4.328(5)
_cell_length_c                     10.005(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       606.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c m m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  'x,y,1/2-z'
  '-x,y,1/2+z'
  '-x,-y,-z'
  'x,-y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2-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,1/2-y,-z'
  '1/2+x,1/2-y,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
  U3+    3.000
  I1-   -1.000
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
  U1    U3+    4 c 0.2562(7) 0. 0.25 1.  0 d
  I1    I1-    4 c -0.0789(9) 0. 0.25 1.  0 d
  I2    I1-    8 f 0.3557(6) 0. -0.0661(8) 1.  0 d
_refine_ls_R_factor_all            0.15