data_[Tl4Ag4Bi8Se16]
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
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2913]
_cell_length_b [14.0730]
_cell_length_c [15.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlAg(BiSe2)2]
_chemical_formula_sum '[Tl4 Ag4 Bi8 Se16]'
_cell_volume [937.0647]
_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  0.1189  0.7500  1.0
  Ag  Ag1  4  0.0000  0.1570  0.2500  1.0
  Bi  Bi2  8  0.0000  0.3670  0.5644  1.0
  Se  Se3  8  0.0000  0.2701  0.1052  1.0
  Se  Se4  4  0.0000  0.0000  0.0000  1.0
  Se  Se5  4  0.0000  0.4492  0.7500  1.0
]