data_[Hf4Tl4Ni4Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7088]
_cell_length_b [15.4085]
_cell_length_c [9.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTlNiSe3]
_chemical_formula_sum '[Hf4 Tl4 Ni4 Se12]'
_cell_volume [567.1379]
_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  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.2444  0.2500  1.0
  Ni  Ni2  4  0.0000  0.4723  0.7500  1.0
  Se  Se3  8  0.0000  0.3782  0.5571  1.0
  Se  Se4  4  0.0000  0.0690  0.7500  1.0
]