data_1008334
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/5.0) - $-beta
;
_chemical_formula_structural       'La Ni5 D5.0'
_chemical_formula_sum              'D5 La Ni5'
_publ_section_title
;
Hydrogen (deuterium) ordering in the $-beta-La Ni~5~ D~x>5~ Phases: A
Neutron Diffraction Study
;
loop_
_publ_author_name
  'Lartigue, C'
  'Percheron-Guegan, A'
  'Achard, J C'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    113
_journal_year                      1985
_journal_page_first                127
_journal_page_last                 148
_cell_length_a                     5.395(3)
_cell_length_b                     5.395(3)
_cell_length_c                     4.242(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       106.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_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,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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La0    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
  La1   La0    2 a 0. 0. 0. 1.  0 d
  Ni1   Ni0    2 b 0.3333 0.6667 0. 1.  0 d
  Ni2   Ni0    2 b 0.3333 0.6667 0.5 1.  0 d
  Ni3   Ni0    6 c 0.5 1. 0.25 1.  0 d
  D1    D0     2 b 0.3333 0.6667 0.800(31) 0.1  0 d
  D2    D0     2 b 0.3333 0.6667 1.300(31) 0.1  0 d
  D3    D0     6 c 0.146(4) 0.292(8) 0.25 0.3  0 d
  D4    D0     6 c 0.146(4) 0.292(8) 0.75 0.3  0 d
  D5    D0     6 c 0.225(18) 0.450(18) 0.333(15) 0.11  0 d
  D6    D0     6 c 0.225(18) 0.450(18) 0.833(15) 0.11  0 d
  D7    D0    12 d 0.48 0. 0.044(3) 0.39  0 d
_refine_ls_R_factor_all            0.023