data_[Tl4Ag6Se6]
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 [P6_3/mcm]
_cell_length_a [7.6901]
_cell_length_b [7.6901]
_cell_length_c [9.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tl2(AgSe)3]
_chemical_formula_sum '[Tl4 Ag6 Se6]'
_cell_volume [486.6028]
_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
[
  Tl  Tl0  4  0.3333  0.6667  0.0000  1
  Ag  Ag1  6  0.0000  0.3296  0.7500  1
  Se  Se2  6  0.0000  0.3357  0.2500  1
]