#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008716.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_1008716
_chemical_name_systematic
;
Zirconium chromium copper nickel deuteride (1/1.2/0.4/0.4/3.51)
;
_chemical_formula_structural       'Zr (Cr0.6 (Cu0.2 Ni0.2))2 D3.51'
_chemical_formula_sum              'D3.51 Cr1.2 Cu.4 Ni.4 Zr'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M = (Cu0.5 Ni0.5) and 0<x<0.2 and their hydrides
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Bououdina, M'
  'Fruchart, D'
  'de=Rango, P'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    231
_journal_year                      1995
_journal_page_first                760
_journal_page_last                 765
_cell_length_a                     5.343(2)
_cell_length_b                     5.343(2)
_cell_length_c                     8.744(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       216.2
_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
  Cr0    0.000
  Ni0    0.000
  Cu0    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 0.438(1) 1.  0 d
  Cr1   Cr0    2 a 0. 0. 0. 0.6  0 d
  Ni1   Ni0    2 a 0. 0. 0. 0.2  0 d
  Cu1   Cu0    2 a 0. 0. 0. 0.2  0 d
  Cr2   Cr0    6 h 0.833(4) 0.666(8) 0.25 0.6  0 d
  Ni2   Ni0    6 h 0.833(4) 0.666(8) 0.25 0.2  0 d
  Cu2   Cu0    6 h 0.833(4) 0.666(8) 0.25 0.2  0 d
  D1    D0    24 l 0.059(6) 0.345(6) 0.526(3) 0.29(2)  0 d
  D2    D0    12 k 0.443(5) 0.886(10) 0.652(3) 0.33(2)  0 d
  D3    D0     6 h 0.46 0.92 0.25 0.30(4)  0 d
  D4    D0     6 h 0.198 0.396 0.25 0.22(4)  0 d
_refine_ls_R_factor_all            0.015