data_[Tl4Ag4Se8]
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 [C2]
_cell_length_a [13.8593]
_cell_length_b [4.4746]
_cell_length_c [9.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TlAgSe2]
_chemical_formula_sum '[Tl4 Ag4 Se8]'
_cell_volume [444.5814]
_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  0.1139  0.1717  0.3093  1.0
  Ag  Ag1  4  0.1797  0.9118  0.0194  1.0
  Se  Se2  4  0.1748  0.8482  0.7307  1.0
  Se  Se3  2  0.0000  0.5203  0.5000  1.0
  Se  Se4  2  0.0000  0.6434  0.0000  1.0
]