data_[Hf2Tl4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2361]
_cell_length_b [3.9414]
_cell_length_c [10.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfTl2Se3]
_chemical_formula_sum '[Hf2 Tl4 Se6]'
_cell_volume [352.6202]
_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  2  0.4105  0.2500  0.3369  1.0
  Tl  Tl1  2  0.0625  0.2500  0.6572  1.0
  Tl  Tl2  2  0.2563  0.7500  0.0088  1.0
  Se  Se3  2  0.1339  0.2500  0.1955  1.0
  Se  Se4  2  0.3111  0.7500  0.4851  1.0
  Se  Se5  2  0.4503  0.2500  0.7821  1.0
]