data_1008447
_chemical_name_systematic          'Zirconium nickel deuteride (2/1/7.16)'
_chemical_formula_structural       'Zr2 Ni D7.16'
_chemical_formula_analytical       'Zr2 Ni D4.8'
_chemical_formula_sum              'D7.16 Ni Zr2'
_publ_section_title
;
Neutron diffraction studies of Zr~2~NiH(D)~x~ hydrides
;
loop_
_publ_author_name
  'Chikdene, A'
  'Baudry, A'
  'Boyer, P'
  'Miraglia, S'
  'Fruchart, D'
  'Soubeyroux, J L'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_coden_ASTM                ZPCFAX
_journal_volume                    163
_journal_year                      1989
_journal_page_first                219
_journal_page_last                 224
_cell_length_a                     6.8280(3)
_cell_length_b                     6.8280(3)
_cell_length_c                     5.6862(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       265.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 4/m c m'
_symmetry_Int_Tables_number        140
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,1/2+z'
  '-x,y,1/2+z'
  '-y,x,z'
  'y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,1/2-z'
  'x,-y,1/2-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,1/2-z'
  'y,x,1/2-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni0    0.000
  Zr0    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
  Ni1   Ni0    4 a 0. 0. 0.25 1.  0 d
  Zr1   Zr0    8 h 0.1639(1) 0.6639(1) 0. 1.  0 d
  D1    D0     8 g 0. 0.5 -0.236(3) 0.099(1)  0 d
  D2    D0    16 l 0.3717(2) 0.8717(2) -0.1252(4) 0.384(4)  0 d
  D3    D0    32 m 0.2130(3) 0.9170(3) -0.1873(4) 0.655(7)  0 d
  D4    D0    16 k 0.102(2) 0.001(2) 0. 0.047(2)  0 d
_refine_ls_R_factor_all            0.0978