data_[Tm4Hf4Sc12]
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/m]
_cell_length_a [16.8705]
_cell_length_b [4.5636]
_cell_length_c [6.6152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmHfSc3]
_chemical_formula_sum '[Tm4 Hf4 Sc12]'
_cell_volume [500.0727]
_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  4  0.1023  0.5000  0.5560  1.0
  Hf  Hf1  4  0.2047  0.0000  0.8672  1.0
  Sc  Sc2  4  0.0027  0.0000  0.7568  1.0
  Sc  Sc3  4  0.1065  0.5000  0.0476  1.0
  Sc  Sc4  4  0.2030  0.0000  0.3384  1.0
]