#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008890.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_1008890
_chemical_name_systematic          'Cerium iron deuteride (2/17/4.7)'
_chemical_formula_structural       'Ce2 Fe17 D4.7'
_chemical_formula_analytical       'Ce2 Fe17 D5'
_chemical_formula_sum            'Ce2 D4.7 Fe17'
_[local]_cod_chemical_formula_sum_orig 'D4.7 Ce2 Fe17'
_publ_section_title
;
Structural, magnetic and hydrogenation properties of R2 Fe17-x Six
alloys (R = rare earth element). I. Crystal structure behaviour of the
Ce2 Fe17-x Six Hy system (0<x<5,y<5)
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Artigas, M'
  'Fruchart, D'
  'Isnard, O'
  'Miraglia, S'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    270
_journal_year                      1998
_journal_page_first                28
_journal_page_last                 34
_cell_length_a                     8.66
_cell_length_b                     8.66
_cell_length_c                     12.56
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       815.7
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce0    0.000
  Fe0    0.000
  D0     0.000
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   Ce0    6 c 0. 0. 0.328(2) 1.  0 d
  Fe1   Fe0    6 c 0. 0. 0.095(1) 1.  0 d
  Fe2   Fe0   18 f 0.2840(5) 0. 0. 1.  0 d
  Fe3   Fe0    9 d 0.5 0. 0.5 1.  0 d
  Fe4   Fe0   18 h 0.5043(5) 0.4957(5) 0.1547(7) 1.  0 d
  D1    D0     9 e 0.5 0. 0. 0.900(17)  0 d
  D2    D0    18 g 0.208(2) 0. 0.5 0.333(10)  0 d
_refine_ls_R_factor_all            0.02