data_[Hf1Sc2Co3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1375]
_cell_length_b [3.1375]
_cell_length_c [9.4974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfSc2Co3]
_chemical_formula_sum '[Hf1 Sc2 Co3]'
_cell_volume [93.4933]
_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
[
  Hf  Hf0  1  0.5000  0.5000  0.5000  1.0
  Sc  Sc1  2  0.5000  0.5000  0.1635  1.0
  Co  Co2  2  0.0000  0.0000  0.3408  1.0
  Co  Co3  1  0.0000  0.0000  0.0000  1.0
]