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#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008458.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_1008458
_chemical_name_systematic          'Neodymium iron deuteride (2/17/4.55)'
_chemical_formula_structural       'Nd2 Fe17 D4.55'
_chemical_formula_sum              'D4.55 Fe17 Nd2'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic properties of
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce,Nd and Ho)
;
_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
  'Isnard, O'
  'Miraglia, S'
  'Soubeyroux, J L'
  'Fruchart, D'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    162
_journal_year                      1990
_journal_page_first                273
_journal_page_last                 284
_cell_length_a                     8.680(1)
_cell_length_b                     8.680(1)
_cell_length_c                     12.525(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       817.2
_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
  Nd0    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
  Nd1   Nd0    6 c 0. 0. 0.340(1) 1.  0 d
  Fe1   Fe0    6 c 0. 0. 0.096(1) 1.  0 d
  Fe2   Fe0    9 d 0.5 0. 0.5 1.  0 d
  Fe3   Fe0   18 f 0.2832(7) 0. 0. 1.  0 d
  Fe4   Fe0   18 h 0.5040(7) -0.5040(7) 0.1567(7) 1.  0 d
  D1    D0     9 e 0.5 0. 0. 0.860(24)  0 d
  D2    D0    18 g 0.865(3) 0. 0.5 0.328(16)  0 d
_refine_ls_R_factor_all            0.036