data_[Hf1Mg4Sc5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2825]
_cell_length_b [3.2825]
_cell_length_c [21.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg4Sc5]
_chemical_formula_sum '[Hf1 Mg4 Sc5]'
_cell_volume [233.4713]
_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  0.0000  0.0000  0.0000  1
  Mg  Mg1  2  0.0000  0.0000  0.2031  1
  Mg  Mg2  2  0.0000  0.0000  0.4013  1
  Sc  Sc3  2  0.5000  0.5000  0.0984  1
  Sc  Sc4  2  0.5000  0.5000  0.3028  1
  Sc  Sc5  1  0.5000  0.5000  0.5000  1
]