data_[Tm4Hf8Sc16]
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 [Cmcm]
_cell_length_a [4.4810]
_cell_length_b [10.2622]
_cell_length_c [15.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm(HfSc2)2]
_chemical_formula_sum '[Tm4 Hf8 Sc16]'
_cell_volume [693.8051]
_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  0.0000  0.4318  0.7500  1
  Hf  Hf1  8  0.0000  0.2031  0.0596  1
  Sc  Sc2  8  0.0000  0.1043  0.6311  1
  Sc  Sc3  4  0.0000  0.2677  0.2500  1
  Sc  Sc4  4  0.0000  0.5000  0.0000  1
]