data_MgScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.99
_cell_angle_alpha   100.08
_cell_angle_beta   100.08
_cell_angle_gamma   35.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScFe2
_chemical_formula_sum   'Mg1 Sc1 Fe2'
_cell_volume   63.73
_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  Mg2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.03  0.0  0.45  1.0
  Fe  Fe0  1  0.5  0.0  0.16  1.0
  Fe  Fe1  1  0.56  0.0  0.75  1.0

data_MgScFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.72
_cell_length_c   4.99
_cell_angle_alpha   100.08
_cell_angle_beta   90.0
_cell_angle_gamma   107.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScFe2
_chemical_formula_sum   'Mg1 Sc1 Fe2'
_cell_volume   63.73
_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  0.0  0.97  0.55  1.0
  Fe  Fe2  1  0.0  0.44  0.25  1.0
  Fe  Fe3  1  0.0  0.5  0.84  1.0

Mg Sc Fe Fe
Mg Sc Fe Fe 0 3 - o - 0 2 - o o 0 2 o o o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o o o 1 1 + - o 1 3 - o o 1 3 o o o 2 3 o o - 