#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/06/1010622.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_1010622
_chemical_name_systematic          'Bismuth triiodide'
_chemical_formula_structural       'Bi I3'
_chemical_formula_sum              'Bi I3'
_publ_section_title
;
Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut
;
loop_
_publ_author_name                  'Braekken, H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    74
_journal_year                      1930
_journal_page_first                67
_journal_page_last                 72
_cell_length_a                     7.498
_cell_length_b                     7.498
_cell_length_c                     20.676
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1006.7
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 3'
_symmetry_Int_Tables_number        143
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   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
  Bi1   Bi3+   1 a 0. 0. 0. 1.  0 d
  Bi2   Bi3+   1 a 0. 0. 0.6667 1.  0 d
  Bi3   Bi3+   1 b 0.3333 0.6667 0. 1.  0 d
  Bi4   Bi3+   1 c 0.6667 0.3333 0.3333 1.  0 d
  Bi5   Bi3+   1 c 0.6667 0.3333 0.6667 1.  0 d
  Bi6   Bi3+   1 b 0.3333 0.6667 0.3333 1.  0 d
  I1    I1-    3 d 0.3333 0.3333 0.088 1.  0 d
  I2    I1-    3 d 0.6667 0.6667 -0.088 1.  0 d
  I3    I1-    3 d 0.3333 0.3333 0.245 1.  0 d
  I4    I1-    3 d 0.6667 0.6667 0.421 1.  0 d
  I5    I1-    3 d 0.3333 0.3333 0.579 1.  0 d
  I6    I1-    3 d 0.6667 0.6667 0.755 1.  0 d
_cod_database_code 1010622