data_Ce2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2ScFe
_chemical_formula_sum   'Ce2 Sc1 Fe1'
_cell_volume   98.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ce  Ce0  1  0.5  0.5  0.5  1.0
  Ce  Ce1  1  0.83  0.83  0.83  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.66  0.66  0.66  1.0

data_Ce2ScFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2ScFe
_chemical_formula_sum   'Ce6 Sc3 Fe3'
_cell_volume   295.33
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ce  Ce0  3  0.0  0.0  0.17  1.0
  Ce  Ce1  3  0.0  0.0  0.5  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.34  1.0

Ce Ce Sc Fe
Ce Ce Sc Fe 0 3 o o o 1 3 o o o 1 2 + + + 
Ce2ScFe crystallizes in the trigonal R3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a single-bond geometry to one Fe(1) atom. The Ce(1)-Fe(1) bond length is 2.13 Å. In the second Ce site, Ce(2) is bonded in a distorted linear geometry to one Sc(1) and one Fe(1) atom. The Ce(2)-Sc(1) bond length is 2.13 Å. The Ce(2)-Fe(1) bond length is 2.13 Å. Sc(1) is bonded to one Ce(2) and three equivalent Fe(1) atoms to form distorted corner-sharing ScCeFe3 trigonal pyramids. All Sc(1)-Fe(1) bond lengths are 2.99 Å. Fe(1) is bonded in a distorted linear geometry to one Ce(1), one Ce(2), and three equivalent Sc(1) atoms.