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 [Cm]
_cell_length_a [10.7149]
_cell_length_b [5.0398]
_cell_length_c [6.6893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf2NbTl]
_chemical_formula_sum '[Hf8 Nb4 Tl4]'
_cell_volume [343.0771]
_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  0.0805  0.5000  0.5264  1.0
  Hf  Hf1  2  0.0867  0.5000  0.9943  1.0
  Hf  Hf2  2  0.3236  0.0000  0.6480  1.0
  Hf  Hf3  2  0.3312  0.5000  0.3920  1.0
  Nb  Nb4  2  0.0584  0.0000  0.7484  1.0
  Nb  Nb5  2  0.3341  0.5000  0.8680  1.0
  Tl  Tl6  2  0.0830  0.0000  0.2624  1.0
  Tl  Tl7  2  0.3229  0.0000  0.1140  1.0
]