data_Ba2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScFe
_chemical_formula_sum   'Ba2 Sc1 Fe1'
_cell_volume   124.83
_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
  Ba  Ba0  1  0.0  0.52  0.46  1.0
  Ba  Ba1  1  0.52  0.0  0.46  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.52  0.52  0.0  1.0

data_Ba2ScFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScFe
_chemical_formula_sum   'Ba4 Sc2 Fe2'
_cell_volume   249.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  4  0.26  0.26  0.46  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.02  0.5  0.0  1.0

Ba Ba Sc Fe
Ba Ba Sc Fe 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o o 0 3 - o + 0 3 o o o 0 3 o o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 
Ba2ScFe crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Sc(1), and four equivalent Fe(1) atoms. There are a spread of Ba(1)-Ba(1) bond distances ranging from 3.44-3.68 Å. There are a spread of Ba(1)-Sc(1) bond distances ranging from 3.34-3.71 Å. There are a spread of Ba(1)-Fe(1) bond distances ranging from 3.34-3.71 Å. Sc(1) is bonded to eight equivalent Ba(1) and four equivalent Fe(1) atoms to form ScBa8Fe4 cuboctahedra that share corners with twelve equivalent Sc(1)Ba8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Ba8Sc4 cuboctahedra, faces with four equivalent Fe(1)Ba8Sc4 cuboctahedra, and faces with six equivalent Sc(1)Ba8Fe4 cuboctahedra. There are a spread of Sc(1)-Fe(1) bond distances ranging from 3.44-3.68 Å. Fe(1) is bonded to eight equivalent Ba(1) and four equivalent Sc(1) atoms to form FeBa8Sc4 cuboctahedra that share corners with twelve equivalent Fe(1)Ba8Sc4 cuboctahedra, edges with eight equivalent Sc(1)Ba8Fe4 cuboctahedra, faces with four equivalent Sc(1)Ba8Fe4 cuboctahedra, and faces with six equivalent Fe(1)Ba8Sc4 cuboctahedra.