data_ScMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   131.35
_cell_angle_beta   131.35
_cell_angle_gamma   71.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Fe
_chemical_formula_sum   'Sc1 Mn2 Fe1'
_cell_volume   60.08
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.88  1.0
  Mn  Mn2  1  0.0  0.97  0.94  1.0
  Fe  Fe0  1  0.97  0.0  0.94  1.0

data_ScMn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.78
_cell_angle_alpha   114.33
_cell_angle_beta   114.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Fe
_chemical_formula_sum   'Sc1 Mn2 Fe1'
_cell_volume   60.08
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.88  0.88  0.88  1.0
  Mn  Mn2  1  0.97  0.94  0.97  1.0
  Fe  Fe3  1  0.94  0.97  0.97  1.0

Sc Mn Mn Fe