data_[Hf2Mg4Sc10]
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 [I4/mmm]
_cell_length_a [4.6097]
_cell_length_b [4.6097]
_cell_length_c [17.8089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HfMg2Sc5]
_chemical_formula_sum '[Hf2 Mg4 Sc10]'
_cell_volume [378.4241]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Mg  Mg1  4  0.0000  0.0000  0.2502  1
  Sc  Sc2  8  0.0000  0.5000  0.1221  1
  Sc  Sc3  2  0.0000  0.0000  0.5000  1
]