#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008457.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_1008457
_chemical_name_systematic          'Holmium iron deuteride (1.9/17.2/3.4)'
_chemical_formula_structural       'Ho1.9 Fe17.2 D3.4'
_chemical_formula_sum              'D3.4 Fe17.2 Ho1.9'
_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)
;
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                     8.499(1)
_cell_length_b                     8.499(1)
_cell_length_c                     8.310(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       519.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ho0    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
  Ho1   Ho0    2 b 0. 0. 0.25 0.756  0 d
  Ho2   Ho0    2 d 0.3333 0.6667 0.75 1.  0 d
  Ho3   Ho0    2 c 0.3333 0.6667 0.25 0.158  0 d
  Fe1   Fe0    4 e 0. 0. 0.079(23) 0.244  0 d
  Fe2   Fe0    4 f 0.3333 0.6667 0.112(5) 0.841  0 d
  Fe3   Fe0    6 g 0.5 0. 0. 1.  0 d
  Fe4   Fe0   12 k 0.167(3) 0.334(6) 0.986(2) 1.  0 d
  Fe5   Fe0   12 j 0.324(4) 0.953(2) 0.25 1.  0 d
  D1    D0     6 h 0.839(9) 0.678(18) 0.25 0.932(32)  0 d
  D2    D0    12 i 0.137(9) 0. 0. 0.100(18)  0 d
_refine_ls_R_factor_all            0.073