data_[Th4Tl8In4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4060]
_cell_length_b [20.5532]
_cell_length_c [14.7068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ThTl2InTe5]
_chemical_formula_sum '[Th4 Tl8 In4 Te20]'
_cell_volume [1331.8223]
_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
[
  Th  Th0  4  0.0000  0.2048  0.0327  1
  Tl  Tl1  4  0.0000  0.1146  0.3327  1
  Tl  Tl2  4  0.0000  0.1187  0.6627  1
  In  In3  4  0.0000  0.4384  0.4263  1
  Te  Te4  4  0.0000  0.0462  0.0482  1
  Te  Te5  4  0.0000  0.2905  0.6798  1
  Te  Te6  4  0.0000  0.3035  0.3775  1
  Te  Te7  4  0.0000  0.3550  0.0017  1
  Te  Te8  4  0.0000  0.4956  0.7623  1
]