data_[Tl3W1Se1]
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 [P1]
_cell_length_a [3.1804]
_cell_length_b [5.6410]
_cell_length_c [20.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [105.8893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3WSe]
_chemical_formula_sum '[Tl3 W1 Se1]'
_cell_volume [351.6806]
_cell_formula_units_Z [1]
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  1  0.0524  0.0353  0.5466  1
  Tl  Tl1  1  0.0789  0.1715  0.3744  1
  Tl  Tl2  1  0.3415  0.5920  0.6384  1
  W  W3  1  0.7645  0.4706  0.5062  1
  Se  Se4  1  0.3693  0.6850  0.4343  1
]