data_MgSc2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   132.51
_cell_angle_beta   132.51
_cell_angle_gamma   69.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Fe
_chemical_formula_sum   'Mg1 Sc2 Fe1'
_cell_volume   72.85
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.07  0.0  0.12  1.0
  Sc  Sc3  1  0.0  0.0  0.23  1.0
  Fe  Fe0  1  0.0  0.07  0.12  1.0

data_MgSc2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.15
_cell_angle_alpha   113.74
_cell_angle_beta   113.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Fe
_chemical_formula_sum   'Mg1 Sc2 Fe1'
_cell_volume   72.85
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.77  0.0  0.77  1.0
  Sc  Sc2  1  0.88  0.0  0.96  1.0
  Fe  Fe3  1  0.96  0.07  0.96  1.0

Mg Sc Sc Fe