data_[Ti4Tl12Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8072]
_cell_length_b [13.4140]
_cell_length_c [11.2517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti(TlSe)3]
_chemical_formula_sum '[Ti4 Tl12 Se12]'
_cell_volume [893.1185]
_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  0.0684  0.5376  0.6456  1
  Tl  Tl1  4  0.0763  0.2070  0.3483  1
  Tl  Tl2  4  0.3280  0.5800  0.0780  1
  Tl  Tl3  4  0.4310  0.6498  0.5612  1
  Se  Se4  4  0.1476  0.0152  0.7698  1
  Se  Se5  4  0.1493  0.1316  0.1062  1
  Se  Se6  4  0.4265  0.6239  0.8421  1
]