data_[Tm8Hf4Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4114]
_cell_length_b [8.9680]
_cell_length_c [8.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2HfSc3]
_chemical_formula_sum '[Tm8 Hf4 Sc12]'
_cell_volume [617.4844]
_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
[
  Tm  Tm0  8  0.1274  0.2456  0.6226  1.0
  Hf  Hf1  4  0.0000  0.0877  0.2500  1.0
  Sc  Sc2  8  0.2420  0.0800  0.9936  1.0
  Sc  Sc3  4  0.0000  0.4158  0.2500  1.0
]