data_[Sc1Cr1Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0939]
_cell_length_b [4.0939]
_cell_length_c [2.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScCrFe]
_chemical_formula_sum '[Sc1 Cr1 Fe1]'
_cell_volume [43.5370]
_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  0.6667  0.3333  0.6610  1
  Cr  Cr1  1  0.0000  0.0000  0.0922  1
  Fe  Fe2  1  0.3333  0.6667  0.2467  1
]