data_global
_amcsd_formula_title 'D3.054 Mn2 Zr'
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 1008563
;
_database_code_amcsd 0016454
_chemical_formula_sum 'Zr Mn2 D3.054'
_cell_length_a 5.4055
_cell_length_b 5.4055
_cell_length_c 8.7964
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 222.591
_exptl_crystal_density_diffrn      6.184
_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   0.06290   1.00000
Mn1   0.00000   0.00000   0.00000   1.00000
Mn2   0.83660   0.67320   0.25000   1.00000
D1   0.03980   0.32490   0.56470   0.21100
D2   0.45940   0.91880   0.62610   0.37200
D3   0.46600   0.93200   0.25000   0.36900
D4   0.20210   0.40420   0.25000   0.07900