data_Sc2GaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaFe
_chemical_formula_sum   'Sc2 Ga1 Fe1'
_cell_volume   67.98
_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
  Sc  Sc2  1  0.23  0.0  0.21  1.0
  Sc  Sc3  1  0.23  0.0  0.49  1.0
  Ga  Ga1  1  0.0  0.0  0.35  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sc2GaFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2GaFe
_chemical_formula_sum   'Sc2 Ga1 Fe1'
_cell_volume   67.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.23  0.0  0.21  1.0
  Sc  Sc1  1  0.23  0.0  0.49  1.0
  Ga  Ga2  1  0.0  0.0  0.35  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Sc Sc Ga Fe
Sc Sc Ga Fe 0 2 o o o 0 3 o o o 1 2 o o o 
Sc2FeGa crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one Sc2FeGa cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Ga(1) atom. The Sc(1)-Fe(1) bond length is 1.56 Å. The Sc(1)-Ga(1) bond length is 1.19 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Ga(1) atom. The Sc(2)-Ga(1) bond length is 1.19 Å. Fe(1) is bonded in a single-bond geometry to one Sc(1) atom. Ga(1) is bonded in a water-like geometry to one Sc(1) and one Sc(2) atom.