data_[Hf5Sc1Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [7.0276]
_cell_length_b [7.0276]
_cell_length_c [3.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Hf5ScSi4]
_chemical_formula_sum '[Hf5 Sc1 Si4]'
_cell_volume [183.2886]
_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  4  0.1691  0.6755  0.5000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  1  0.5000  0.5000  0.0000  1.0
  Si  Si3  4  0.1239  0.3763  0.0000  1.0
]