data_global
_amcsd_formula_title 'D1.539 Fe0.82 Mn1.538 Zr0.642'
loop_
_publ_author_name
'Triantafillidis G'
'Pontonnier L'
'Fruchart D'
'Wolfers P'
'Soubeyroux J'
_journal_name_full 'Journal of the Less-Common Metals'
_journal_volume 172 
_journal_year 1991
_journal_page_first 183
_journal_page_last 190
_publ_section_title
;
 Effect of hydrogen absorption on the structural properties of the
 hyperstoichiometric alloys Zr(Mn0.72Fe0.28)2+x
 _cod_database_code 1008568
;
_database_code_amcsd 0016459
_chemical_formula_sum 'Zr.642 Mn1.538 Fe.82 D1.539'
_cell_length_a 5.336
_cell_length_b 5.336
_cell_length_c 8.700
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 214.527
_exptl_crystal_density_diffrn      5.943
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1   0.33333   0.66667   0.13690   0.64200
Mn1   0.33333   0.66667   0.13690   0.35800
Mn2   0.00000   0.00000   0.00000   0.92300
Fe1   0.00000   0.00000   0.00000   0.07700
Mn3   0.82430   0.64860   0.25000   0.47900
Fe2   0.82430   0.64860   0.25000   0.52100
D1   0.03440   0.32230   0.60650   0.16700
D2   0.47170   0.94340   0.61240   0.05600
D3   0.53290   0.06580   0.25000   0.23300
D4   0.22270   0.44540   0.25000   0.01290