data_Sc2GaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.18
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaFe
_chemical_formula_sum   'Sc2 Ga1 Fe1'
_cell_volume   71.26
_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  0.14  0.0  0.64  1.0
  Sc  Sc3  1  0.1  0.09  0.68  1.0
  Ga  Ga1  1  0.44  0.09  0.87  1.0
  Fe  Fe0  1  0.44  0.0  0.46  1.0

data_Sc2GaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.18
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaFe
_chemical_formula_sum   'Sc2 Ga1 Fe1'
_cell_volume   71.26
_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  Sc0  1  0.1  0.09  0.68  1.0
  Sc  Sc1  1  0.14  0.0  0.64  1.0
  Ga  Ga2  1  0.44  0.09  0.87  1.0
  Fe  Fe3  1  0.44  0.0  0.46  1.0

Sc Sc Ga Fe
Sc Sc Ga Fe 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 