data_[Tl8In4Ge4Se20]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8727]
_cell_length_b [19.8967]
_cell_length_c [13.1935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2InGeSe5]
_chemical_formula_sum '[Tl8 In4 Ge4 Se20]'
_cell_volume [1016.5976]
_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  0.1252  0.6738  1.0
  Tl  Tl1  4  0.0000  0.1282  0.3223  1.0
  In  In2  4  0.0000  0.2116  0.0315  1.0
  Ge  Ge3  4  0.0000  0.4474  0.4275  1.0
  Se  Se4  4  0.0000  0.0326  0.0405  1.0
  Se  Se5  4  0.0000  0.2960  0.6751  1.0
  Se  Se6  4  0.0000  0.3289  0.3877  1.0
  Se  Se7  4  0.0000  0.3426  0.9893  1.0
  Se  Se8  4  0.0000  0.4911  0.7762  1.0
]