data_[Sc1Fe2Ni1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8367]
_cell_length_b [3.8367]
_cell_length_c [3.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScFe2NiC]
_chemical_formula_sum '[Sc1 Fe2 Ni1 C1]'
_cell_volume [56.6307]
_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  0.5000  0.5000  0.5000  1.0
  Fe  Fe1  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5000  1.0
  C  C3  1  0.0000  0.0000  0.0000  1.0
]