data_global
_chemical_name_mineral 'Scandium'
loop_
_publ_author_name
'Saw C K'
'Beaudry B J'
'Stassis C'
_journal_name_full 'Physical Review'
_journal_volume B27 
_journal_year 1983
_journal_page_first 7013
_journal_page_last 7017
_publ_section_title
;
 Location of deuterium in alpha-scandium
;
_database_code_amcsd 0015237
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Sc'
_cell_length_a 3.3088
_cell_length_b 3.3088
_cell_length_c 5.2680
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 49.948
_exptl_crystal_density_diffrn      2.989
_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_U_iso_or_equiv
Sc   0.33333   0.66667   0.25000   0.00861
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc 0.00830 0.00830 0.00940 0.00415 0.00000 0.00000