#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008683.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_1008683
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.8/0.2/3.53)
;
_chemical_formula_structural       'Zr (Cr0.9 Ni0.1)2 D3.525'
_chemical_formula_sum            'Cr1.8 D3.525 Ni0.2 Zr'
_[local]_cod_chemical_formula_sum_orig 'D3.525 Cr1.8 Ni.2 Zr'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Bououdina, M'
  'Fruchart, D'
  'Pontonnier, L'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    219
_journal_year                      1995
_journal_page_first                48
_journal_page_last                 54
_cell_length_a                     5.367(2)
_cell_length_b                     5.367(2)
_cell_length_c                     8.793(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       219.3
_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
  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 0.4362(7) 1.  0 d
  Cr1   Cr0    2 a 0. 0. 0. 0.9  0 d
  Ni1   Ni0    2 a 0. 0. 0. 0.1  0 d
  Cr2   Cr0    6 h 0.834(2) 0.668(4) 0.25 0.9  0 d
  Ni2   Ni0    6 h 0.834(2) 0.668(4) 0.25 0.1  0 d
  D1    D0    24 l 0.0466 0.3387 0.5562 0.275(5)  0 d
  D2    D0    12 k 0.4593 0.9186 0.6244 0.31(2)  0 d
  D3    D0     6 h 0.4585 0.917 0.25 0.430(22)  0 d
  D4    D0     6 h 0.202 0.404 0.25 0.20(4)  0 d
_refine_ls_R_factor_all            0.032