data_global
_chemical_name_mineral 'Skutterudite'
loop_
_publ_author_name
'Mandel N'
'Donohue J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 27 
_journal_year 1971
_journal_page_first 2288
_journal_page_last 2289
_publ_section_title
;
 The refinement of the crystal structure of skutterudite, CoAs3
;
_database_code_amcsd 0009417
_chemical_compound_source 'Bou-Azzer, Morocco'
_chemical_formula_sum 'Co.87 Fe.11 Ni.13 As3'
_cell_length_a 8.195
_cell_length_b 8.195
_cell_length_c 8.195
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 550.360
_exptl_crystal_density_diffrn      6.995
_symmetry_space_group_name_H-M 'I m 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'z,x,-y'
  '1/2+z,1/2+x,1/2-y'
  'z,-x,y'
  '1/2+z,1/2-x,1/2+y'
  '-z,x,y'
  '1/2-z,1/2+x,1/2+y'
  '-z,-x,-y'
  '1/2-z,1/2-x,1/2-y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  '-y,z,x'
  '1/2-y,1/2+z,1/2+x'
  'y,z,-x'
  '1/2+y,1/2+z,1/2-x'
  'y,-z,x'
  '1/2+y,1/2-z,1/2+x'
  '-y,-z,-x'
  '1/2-y,1/2-z,1/2-x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co   0.25000   0.25000   0.25000   0.87000
Fe   0.25000   0.25000   0.25000   0.11000
Ni   0.25000   0.25000   0.25000   0.13000
As   0.00000   0.34310   0.15030   1.00000
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
Co 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
Fe 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
Ni 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
As 0.00919 0.01191 0.01089 0.00000 0.00000 0.00068