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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005022.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_1005022
_chemical_name_systematic          'Tricerium hexachloride nitride'
_chemical_formula_structural       'Ce3 Cl6 N'
_chemical_formula_sum              'Ce3 Cl6 N'
_publ_section_title
;
Corrigendum to "New cerium nitride chlorides: Ce6 Cl12 N2 and Ce N Cl"
;
loop_
_publ_author_name
  'Ehrlich, G M'
  'Badding, M E'
  'Brese, N E'
  'Trail, S S'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    235
_journal_year                      1996
_journal_page_first                133
_journal_page_last                 134
_cell_length_a                     10.708(2)
_cell_length_b                     11.233(2)
_cell_length_c                     16.52699(300)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1987.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  Cl1-  -1.000
  N3-   -3.000
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
  Ce1   Ce3+   8 c 0.1409(1) 0.0219(1) 0.4367(1) 1.  0 d
  Ce2   Ce3+   8 c 0.3394(1) -0.0352(1) 0.1773(1) 1.  0 d
  Ce3   Ce3+   8 c 0.0132(1) 0.2105(1) 0.0484(1) 1.  0 d
  Cl1   Cl1-   8 c 0.2519(1) 0.7834(1) 0.4544(1) 1.  0 d
  Cl2   Cl1-   8 c 0.3711(1) 0.0608(1) 0.3399(1) 1.  0 d
  Cl3   Cl1-   8 c 0.1034(1) -0.0805(1) 0.2722(1) 1.  0 d
  Cl4   Cl1-   8 c 0.6418(1) -0.0309(1) 0.4471(1) 1.  0 d
  Cl5   Cl1-   8 c 0.1691(1) 0.2105(1) 0.1878(1) 1.  0 d
  Cl6   Cl1-   8 c 0.5311(1) 0.6882(1) 0.3758(1) 1.  0 d
  N1    N3-    8 c 0.4481(4) -0.0929(4) 0.0612(2) 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
  Ce1   0.010(1) .000(1) 0.001(1) 0.018(1) -0.001(1) 0.013(1)
  Ce2   0.013(1) -0.001(1) 0.001(1) 0.023(1) -0.002(1) 0.012(1)
  Ce3   0.012(1) -0.001(1) .000(1) 0.017(1) 0.001(1) 0.018(1)
  Cl1   0.016(1) 0.001(1) -0.005(1) 0.020(1) .000(1) 0.030(1)
  Cl2   0.018(1) -0.007(1) 0.003(1) 0.039(1) -0.007(1) 0.016(1)
  Cl3   0.017(1) -0.001(1) 0.003(1) 0.033(1) -0.004(1) 0.018(1)
  Cl4   0.013(1) 0.001(1) -0.001(1) 0.021(1) .000(1) 0.019(1)
  Cl5   0.023(1) .000(1) -0.005(1) 0.026(1) 0.003(1) 0.024(1)
  Cl6   0.023(1) -0.004(1) 0.005(1) 0.024(1) 0.002(1) 0.024(1)
  N1    0.011(2) -0.002(2) 0.003(2) 0.018(2) -0.001(2) 0.013(2)
_refine_ls_R_factor_all            0.027
_cod_database_code 1005022