data_[Hf4Tl4Cr2Se12]
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
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5934]
_cell_length_b [11.4393]
_cell_length_c [8.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Tl2CrSe6]
_chemical_formula_sum '[Hf4 Tl4 Cr2 Se12]'
_cell_volume [603.2915]
_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  4  0.0000  0.3305  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1682  0.0000  1.0
  Cr  Cr2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2323  0.1639  0.6927  1.0
  Se  Se4  4  0.2370  0.5000  0.6862  1.0
]