#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008569.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_1008569
_chemical_name_systematic
;
Zirconium manganese iron hydride (0.7/1.7/0.5/4.1)
;
_chemical_formula_structural       '(Zr0.749 Mn0.251) (Mn1.487 Fe0.512) H4.072'
_chemical_formula_sum              'H4.072 Fe.512 Mn1.738 Zr.749'
_publ_section_title
;
Effect of hydrogen absorption on the structural properties of the
hyperstoichiometric alloys Zr(Mn~0.72~Fe~0.28~)~2+x~
;
loop_
_publ_author_name
  'Triantafillidis, G'
  'Pontonnier, L'
  'Fruchart, D'
  'Wolfers, P'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    172
_journal_year                      1991
_journal_page_first                183
_journal_page_last                 190
_cell_length_a                     5.336(5)
_cell_length_b                     5.336(5)
_cell_length_c                     8.697(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       214.5
_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
  Fe0    0.000
  H0     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 0.100(9) 0.749  0 d
  Mn1   Mn0    4 f 0.3333 0.6667 0.100(9) 0.251  0 d
  Mn2   Mn0    2 a 0. 0. 0. 0.935  0 d
  Fe1   Fe0    2 a 0. 0. 0. 0.065  0 d
  Mn3   Mn0    6 h 0.8188(4) 0.6376(8) 0.25 0.68  0 d
  Fe2   Fe0    6 h 0.8188(4) 0.6376(8) 0.25 0.32  0 d
  H1    H0    24 l 0.02367 0.3377 0.57127 0.236(13)  0 d
  H2    H0    12 k 0.4549 0.9098 0.5992 0.388(2)  0 d
  H3    H0     6 h 0.5286 0.0572 0.25 0.527(34)  0 d
  H4    H0     6 h 0.2224 0.4448 0.25 0.468(31)  0 d
_refine_ls_R_factor_all            0.037