data_[Hf2Sc2Tl2]
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
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1952]
_cell_length_b [3.1952]
_cell_length_c [13.5725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HfScTl]
_chemical_formula_sum '[Hf2 Sc2 Tl2]'
_cell_volume [138.5694]
_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  1  0.0000  0.0000  0.3592  1
  Hf  Hf1  1  0.5000  0.5000  0.5169  1
  Sc  Sc2  1  0.0000  0.0000  0.0205  1
  Sc  Sc3  1  0.0000  0.0000  0.6871  1
  Tl  Tl4  1  0.5000  0.5000  0.1848  1
  Tl  Tl5  1  0.5000  0.5000  0.8573  1
]