#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008799.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_1008799
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.79/0.21/3.38)
;
_chemical_formula_structural       'Zr (Cr0.897 Ni0.103)2 D3.38'
_chemical_formula_sum            'Cr1.794 D3.38 Ni0.206 Zr'
_[local]_cod_chemical_formula_sum_orig 'D3.38 Cr1.794 Ni.206 Zr'
_publ_section_title
;
Structural studies of Laves phases Zr (Cr1-x Nix)2 with 0 < x < 0.4 and
their hydrides
;
loop_
_publ_author_name
  'Bououdina, M'
  'Soubeyroux, J L'
  'Fruchart, D'
  'de Rango, P'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    257
_journal_year                      1997
_journal_page_first                82
_journal_page_last                 90
_cell_length_a                     5.368(1)
_cell_length_b                     5.368(1)
_cell_length_c                     8.797(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       219.5
_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
  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 0.4364(7) 1.  0 d
  Cr1   Cr0    2 a 0. 0. 0. 0.822  0 d
  Ni1   Ni0    2 a 0. 0. 0. 0.178  0 d
  Cr2   Cr0    6 h 0.835(2) 0.670(4) 0.25 0.922  0 d
  Ni2   Ni0    6 h 0.835(2) 0.670(4) 0.25 0.078  0 d
  D1    D0    24 l 0.045 0.333 0.557 0.265(5)  0 d
  D2    D0    12 k 0.461 0.922 0.626 0.284(9)  0 d
  D3    D0     6 h 0.459 0.918 0.25 0.462(14)  0 d
  D4    D0     6 h 0.198 0.396 0.25 0.162(10)  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1008799