#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006077.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_1006077
_chemical_name_systematic
;
Lanthanum nickel cobalt deuteride (1/4/1/6.1)
;
_chemical_formula_structural       'La (Ni4 Co) D6.12'
_chemical_formula_sum              'D6.12 Co La Ni4'
_publ_section_title
;
Structural studies of La Ni4 Co D6.11 and La Ni3.55 Mn0.4 Al0.3 Co0.75
D5.57 by means of neutron powder diffraction
;
loop_
_publ_author_name
  'Latroche, M'
  'Rodriguez-Carvajal, J'
  'Percheron-Guegan, A'
  'Bouree-Vigneron, F'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    218
_journal_year                      1995
_journal_page_first                64
_journal_page_last                 72
_cell_length_a                     5.390(1)
_cell_length_b                     5.390(1)
_cell_length_c                     8.503(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       213.9
_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
  Co0    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. 0.0094(9) 1.  0 d
  Ni1   Ni0    2 b 0.3333 0.6667 -0.0055(14) 0.875  0 d
  Co1   Co0    2 b 0.3333 0.6667 -0.0055(14) 0.125  0 d
  Ni2   Ni0    2 b 0.3333 0.6667 0.4965(14) 0.875  0 d
  Co2   Co0    2 b 0.3333 0.6667 0.4965(14) 0.125  0 d
  Ni3   Ni0    6 c 0.4990(8) 0.5010(8) 0.25 0.75  0 d
  Co3   Co0    6 c 0.4990(8) 0.5010(8) 0.25 0.25  0 d
  D1    D0     2 b 0.3333 0.6667 0.8076(13) 0.32(3)  0 d
  D2    D0     2 b 0.3333 0.6667 0.3076(13) 0.31(2)  0 d
  D3    D0     6 c 0.1465(15) 0.293(3) 0.25 0.46(2)  0 d
  D4    D0     6 c 0.1465(15) 0.293(3) 0.75 0.1633(133)  0 d
  D5    D0     6 c 0.1779(19) 0.3558(38) 0.3165(18) 0.16(2)  0 d
  D6    D0     6 c 0.1779(19) 0.3558(38) 0.8165(18) 0.17(2)  0 d
  D7    D0    12 d 0.4683(14) 0. 0.0540(3) 0.4383(133)  0 d
_refine_ls_R_factor_all            0.018