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#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008362.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_1008362
loop_
_publ_author_name
'Soubeyroux, J. L.'
'Percheron-Guegan, A.'
'Achard, J. C.'
_publ_section_title
;
 Localization of hydrogen (deuterium) in \a-LaNi~5~H~x~ (x = 0.1 and 0.4)
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              181
_journal_page_last               186
_journal_paper_doi               10.1016/0022-5088(87)90046-4
_journal_volume                  129
_journal_year                    1987
_chemical_formula_structural     'La Ni5 D.4'
_chemical_formula_sum            'D0.4 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/.4) - \a phase
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.025(3)
_cell_length_b                   5.025(3)
_cell_length_c                   3.991(2)
_cell_volume                     87.3
_refine_ls_R_factor_all          0.086
_cod_original_formula_sum        'D.4 La Ni5'
_cod_database_code               1008362
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,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
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
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 1 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 c 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 3 g 0.5 0. 0.5 1. 0 d
D1 D0 12 n 0.455 0. 0.117 0.03 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000