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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005025.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_1005025
loop_
_publ_author_name
'Ehrlich, G M'
'Badding, M E'
'Brese, N E'
'Trail, S S'
'DiSalvo, F J'
_publ_section_title
;
New cerium nitride chlorides: Ce6 Cl12 N2 and Ce N Cl
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1016/0925-8388(94)90015-9
_journal_volume                  206
_journal_year                    1994
_chemical_formula_structural     'Ce3 Cl6 N1'
_chemical_formula_sum            'Ce3 Cl6 N'
_chemical_name_systematic        'Tricerium hexacachloride nitride'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.708(2)
_cell_length_b                   11.233(2)
_cell_length_c                   16.52699(300)
_cell_volume                     1987.9
_refine_ls_R_factor_all          0.027
_cod_database_code               1005025
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_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_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Cl1- -1.000
N3- -3.000
