data_global
_amcsd_formula_title 'D2.332 Mn2.15 Zr0.85'
loop_
_publ_author_name
'Pontonnier L'
'Miraglia S'
'Fruchart D'
'Soubeyroux J'
'Baudry A'
'Boyer P'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 186 
_journal_year 1992
_journal_page_first 241
_journal_page_last 248
_publ_section_title
;
 Structural study of hyperstoichiometric alloys ZrMn2+x and their hydrides
 _cod_database_code 1008564
;
_database_code_amcsd 0016455
_chemical_formula_sum 'Zr.85 Mn2.15 D2.333'
_cell_length_a 5.3889
_cell_length_b 5.3889
_cell_length_c 8.7660
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 220.461
_exptl_crystal_density_diffrn      6.036
_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   0.06370   0.85000
Mn1   0.33333   0.66667   0.06370   0.15000
Mn2   0.00000   0.00000   0.00000   1.00000
Mn3   0.83690   0.67380   0.25000   1.00000
D1   0.05060   0.34770   0.56620   0.16400
D2   0.45240   0.90480   0.63520   0.27800
D3   0.45400   0.90800   0.25000   0.29800
D4   0.22000   0.44000   0.25000   0.04500