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/c]
_cell_length_a [9.0301]
_cell_length_b [9.5519]
_cell_length_c [5.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlAgSe2]
_chemical_formula_sum '[Tl4 Ag4 Se8]'
_cell_volume [450.1360]
_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  0.0000  0.3532  0.7500  1.0
  Ag  Ag1  4  0.0000  0.0410  0.2500  1.0
  Se  Se2  8  0.2420  0.1388  0.6090  1.0
]