data_[Tl4In4Ge4Se16]
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 [Cmcm]
_cell_length_a [9.0051]
_cell_length_b [13.1397]
_cell_length_c [7.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlInGeSe4]
_chemical_formula_sum '[Tl4 In4 Ge4 Se16]'
_cell_volume [940.8850]
_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  0.5000  0.0000  1.0
  In  In1  4  0.0000  0.1267  0.2500  1.0
  Ge  Ge2  4  0.0000  0.1337  0.7500  1.0
  Se  Se3  8  0.0000  0.2473  0.5145  1.0
  Se  Se4  8  0.2063  0.0172  0.7500  1.0
]