data_[Tl8In4Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  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 [4.0220]
_cell_length_b [19.3221]
_cell_length_c [13.3765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2InSbSe5]
_chemical_formula_sum '[Tl8 In4 Sb4 Se20]'
_cell_volume [1039.5254]
_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  0.1080  0.6680  1.0
  Tl  Tl1  4  0.0000  0.1274  0.3135  1.0
  In  In2  4  0.0000  0.4464  0.4357  1.0
  Sb  Sb3  4  0.0000  0.2118  0.0287  1.0
  Se  Se4  4  0.0000  0.0505  0.0588  1.0
  Se  Se5  4  0.0000  0.2832  0.6775  1.0
  Se  Se6  4  0.0000  0.3123  0.3819  1.0
  Se  Se7  4  0.0000  0.3478  0.9866  1.0
  Se  Se8  4  0.0000  0.4844  0.7732  1.0
]