data_1008566
_chemical_name_systematic          'Zirconium manganese deuteride (0.8/2.2/2.1)'
_chemical_formula_structural       'Zr0.772 Mn2.227 D2.113'
_chemical_formula_analytical       'Zr0.95 Hf0.05 Mn2.75 D3.10'
_chemical_formula_sum              'D2.113 Mn2.227 Zr.772'
_publ_section_title
;
Structural study of hyperstoichiometric alloys ZrMn~2+x~ and their
hydrides
;
loop_
_publ_author_name
  'Pontonnier, L'
  'Miraglia, S'
  'Fruchart, D'
  'Soubeyroux, J L'
  'Baudry, A'
  'Boyer, P'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    186
_journal_year                      1992
_journal_page_first                241
_journal_page_last                 248
_cell_length_a                     5.3493(9)
_cell_length_b                     5.3493(9)
_cell_length_c                     8.6995(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       215.6
_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
  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 0.0632(10) 0.772  0 d
  Mn1   Mn0    4 f 0.3333 0.6667 0.0632(10) 0.227  0 d
  Mn2   Mn0    2 a 0. 0. 0. 1.  0 d
  Mn3   Mn0    6 h 0.8302(18) 0.6604(36) 0.25 1.  0 d
  D1    D0    24 l 0.0397(22) 0.3219(29) 0.5706(14) 0.146(11)  0 d
  D2    D0    12 k 0.4478(30) 0.8956(60) 0.6254(10) 0.247(8)  0 d
  D3    D0     6 h 0.4800(53) 0.9600(106) 0.25 0.286(5)  0 d
  D4    D0     6 h 0.262 0.524 0.25 0.045(6)  0 d
_refine_ls_R_factor_all            0.055