data_[Ti2Tl6Cd4Se12]
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
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0423]
_cell_length_b [12.2614]
_cell_length_c [7.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl3(CdSe3)2]
_chemical_formula_sum '[Ti2 Tl6 Cd4 Se12]'
_cell_volume [627.6486]
_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  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.1702  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Cd  Cd3  4  0.0000  0.3358  0.0000  1
  Se  Se4  8  0.2215  0.1531  0.1997  1
  Se  Se5  4  0.2360  0.0000  0.7915  1
]