#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008654.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_1008654
_chemical_name_systematic
;
Zirconium manganese iron deuteride (1/1.6/0.4/3.2)
;
_chemical_formula_structural       'Zr (Mn1.634 Fe0.366) D3.22'
_chemical_formula_analytical       'Zr (Mn1.68 Fe0.40) D2.90'
_chemical_formula_sum              'D3.22 Fe.366 Mn1.634 Zr'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Pontonnier, L'
  'Miraglia, S'
  'Isnard, O'
  'Fruchart, D'
  'Akiba, E'
  'Hayakawa, H'
  'Fujitani, S'
  'Yonezu, I'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_coden_ASTM                ZPCFAX
_journal_volume                    179
_journal_year                      1993
_journal_page_first                187
_journal_page_last                 198
_cell_length_a                     5.3935(8)
_cell_length_b                     5.3935(8)
_cell_length_c                     8.791(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       221.5
_cell_formula_units_Z              4
_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
  Zr0    0.000
  Mn0    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
  Zr1   Zr0    4 f 0.3333 0.6667 0.4328(8) 1.  0 d
  Mn1   Mn0    2 a 0. 0. 0. 0.844  0 d
  Fe1   Fe0    2 a 0. 0. 0. 0.156  0 d
  Mn2   Mn0    6 h 0.833(6) 0.666(12) 0.25 0.808  0 d
  Fe2   Fe0    6 h 0.833(6) 0.666(12) 0.25 0.192  0 d
  D1    D0    24 l 0.038(2) 0.319(2) 0.558(2) 0.2167(50)  0 d
  D2    D0    12 k 0.459(3) 0.918(6) 0.626(2) 0.4067(70)  0 d
  D3    D0     6 h 0.467(3) 0.934(6) 0.25 0.400(7)  0 d
  D4    D0     6 h 0.198(3) 0.396(6) 0.25 0.0667(70)  0 d
_refine_ls_R_factor_all            0.013