data_[Tl8Ga4Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9378]
_cell_length_b [19.2055]
_cell_length_c [13.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2GaSbSe5]
_chemical_formula_sum '[Tl8 Ga4 Sb4 Se20]'
_cell_volume [996.2009]
_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  0.1105  0.6733  1.0
  Tl  Tl1  4  0.0000  0.1249  0.3197  1.0
  Ga  Ga2  4  0.0000  0.4466  0.4328  1.0
  Sb  Sb3  4  0.0000  0.2048  0.0284  1.0
  Se  Se4  4  0.0000  0.0427  0.0437  1.0
  Se  Se5  4  0.0000  0.2881  0.6809  1.0
  Se  Se6  4  0.0000  0.3226  0.3785  1.0
  Se  Se7  4  0.0000  0.3426  0.9876  1.0
  Se  Se8  4  0.0000  0.4873  0.7792  1.0
]