data_[Hf12Sc4Sn4]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7287]
_cell_length_b [14.9976]
_cell_length_c [5.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf3ScSn]
_chemical_formula_sum '[Hf12 Sc4 Sn4]'
_cell_volume [484.3391]
_cell_formula_units_Z [4]
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  8  0.2481  0.6552  0.2500  1
  Hf  Hf1  4  0.0000  0.0000  0.0000  1
  Sc  Sc2  4  0.0000  0.4481  0.2500  1
  Sn  Sn3  4  0.0000  0.1708  0.7500  1
]