data_[Hf12Tl2Re2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2166]
_cell_length_b [10.7945]
_cell_length_c [6.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6TlRe]
_chemical_formula_sum '[Hf12 Tl2 Re2]'
_cell_volume [365.4185]
_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  8  0.0043  0.2168  0.2628  1
  Hf  Hf1  4  0.0229  0.5000  0.2640  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Re  Re3  2  0.0000  0.0000  0.5000  1
]