data_[Tl2Cu4Sb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [12.0716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [TlCu2SbSe4]
_chemical_formula_sum '[Tl2 Cu4 Sb2 Se8]'
_cell_volume [437.4523]
_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  2  0.0000  0.0000  0.5000  1
  Cu  Cu1  4  0.0000  0.5000  0.2500  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.2497  0.7503  0.8493  1
]