data_[Tl4W4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2907]
_cell_length_b [6.4348]
_cell_length_c [13.8232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlWSe3]
_chemical_formula_sum '[Tl4 W4 Se12]'
_cell_volume [632.0876]
_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
[
  Tl  Tl0  4  0.2751  0.6610  0.7851  1
  W  W1  4  0.0310  0.2007  0.5516  1
  Se  Se2  4  0.1419  0.1848  0.7448  1
  Se  Se3  4  0.2170  0.5153  0.5447  1
  Se  Se4  4  0.2610  0.0095  0.5257  1
]