data_[Hf8Nb4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.0678]
_cell_length_b [5.0853]
_cell_length_c [13.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hf2NbTl]
_chemical_formula_sum '[Hf8 Nb4 Tl4]'
_cell_volume [341.0297]
_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  2  0.0000  0.0000  0.8287  1.0
  Hf  Hf1  2  0.0000  0.5000  0.2095  1.0
  Hf  Hf2  2  0.0000  0.5000  0.7009  1.0
  Hf  Hf3  2  0.0000  0.5000  0.9409  1.0
  Nb  Nb4  2  0.0000  0.0000  0.3254  1.0
  Nb  Nb5  2  0.0000  0.5000  0.4387  1.0
  Tl  Tl6  2  0.0000  0.0000  0.0716  1.0
  Tl  Tl7  2  0.0000  0.0000  0.5710  1.0
]