data_global
_amcsd_formula_title 'D3.78 Ni Zr2'
loop_
_publ_author_name
'Chikdene A'
'Baudry A'
'Boyer P'
'Miraglia S'
'Fruchart D'
'Soubeyroux J'
_journal_name_full 'Zeitschrift fur Physikalische Chemie'
_journal_volume 163 
_journal_year 1989
_journal_page_first 219
_journal_page_last 224
_publ_section_title
;
 Neutron diffraction studies of Zr2NiH(D)x hydrides
 _cod_database_code 1008446
;
_database_code_amcsd 0016351
_chemical_formula_sum 'Ni Zr2 D3.776'
_cell_length_a 6.7357
_cell_length_b 6.7357
_cell_length_c 5.4752
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 248.408
_exptl_crystal_density_diffrn      6.651
_symmetry_space_group_name_H-M 'I 4/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,1/2+z'
  '1/2-y,1/2-x,+z'
  'y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,1/2+z'
  '1/2+y,1/2+x,+z'
  '-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1   0.00000   0.00000   0.25000   1.00000
Zr1   0.16530   0.66530   0.00000   1.00000
D1   0.00000   0.50000  -0.25100   0.05600
D2   0.37350   0.87350  -0.11480   0.49600
D3   0.21800   0.92400  -0.19300   0.21000