data_[Ti4Tl4Cu2Se12]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3802]
_cell_length_b [11.3642]
_cell_length_c [8.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Tl2CuSe6]
_chemical_formula_sum '[Ti4 Tl4 Cu2 Se12]'
_cell_volume [559.9386]
_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
[
  Ti  Ti0  4  0.0000  0.3270  0.5000  1
  Tl  Tl1  4  0.0000  0.1619  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2395  0.1700  0.6922  1
  Se  Se4  4  0.2320  0.5000  0.6760  1
]