data_[Ti4Tl4Au4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8272]
_cell_length_b [3.7957]
_cell_length_c [12.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiTlAuSe3]
_chemical_formula_sum '[Ti4 Tl4 Au4 Se12]'
_cell_volume [573.2401]
_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
[
  Ti  Ti0  4  0.0518  0.7500  0.6520  1
  Tl  Tl1  4  0.1397  0.7500  0.9993  1
  Au  Au2  4  0.2393  0.2500  0.8315  1
  Se  Se3  4  0.0277  0.2500  0.7899  1
  Se  Se4  4  0.0789  0.7500  0.4341  1
  Se  Se5  4  0.2469  0.2500  0.1569  1
]