data_[Tl1Ag6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [8.3414]
_cell_length_b [8.3414]
_cell_length_c [4.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Tl(Ag3Se2)2]
_chemical_formula_sum '[Tl1 Ag6 Se4]'
_cell_volume [243.9129]
_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  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  3  0.0938  0.5469  0.0000  1.0
  Ag  Ag2  3  0.3975  0.1987  0.5000  1.0
  Se  Se3  3  0.1806  0.3612  0.5000  1.0
  Se  Se4  1  0.6667  0.3333  0.0000  1.0
]