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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008652.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_1008652
_chemical_name_systematic
;
Zirconium manganese aluminium deuteride (1/1.6/0.4/2.8)
;
_chemical_formula_structural       'Zr (Mn1.616 Al0.384) D2.76'
_chemical_formula_analytical       'Zr (Mn1.6 Al0.4) D2.80'
_chemical_formula_sum            'Al0.384 D2.76 Mn1.616 Zr'
_[local]_cod_chemical_formula_sum_orig 'D2.76 Al.384 Mn1.616 Zr'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Pontonnier, L'
  'Miraglia, S'
  'Isnard, O'
  'Fruchart, D'
  'Akiba, E'
  'Hayakawa, H'
  'Fujitani, S'
  'Yonezu, I'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_coden_ASTM                ZPCFAX
_journal_volume                    179
_journal_year                      1993
_journal_page_first                187
_journal_page_last                 198
_cell_length_a                     5.399(1)
_cell_length_b                     5.399(1)
_cell_length_c                     8.828(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       222.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_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,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-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'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr0    0.000
  Mn0    0.000
  Al0    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
  Zr1   Zr0    4 f 0.3333 0.6667 0.437(1) 1.  0 d
  Mn1   Mn0    2 a 0. 0. 0. 0.82  0 d
  Al1   Al0    2 a 0. 0. 0. 0.18  0 d
  Mn2   Mn0    6 h 0.847(5) 0.694(10) 0.25 0.804  0 d
  Al2   Al0    6 h 0.847(5) 0.694(10) 0.25 0.196  0 d
  D1    D0    24 l 0.051(3) 0.340(3) 0.577(2) 0.245  0 d
  D2    D0    12 k 0.467 0.934 0.625(1) 0.233(13)  0 d
  D3    D0     6 h 0.447(5) 0.894(10) 0.25 0.320(13)  0 d
  D4    D0     6 h 0.196(3) 0.392(6) 0.25 0.073(7)  0 d
_refine_ls_R_factor_all            0.018
_cod_database_code 1008652
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187