data_[Mn4Tl8Ge4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  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 [3.8190]
_cell_length_b [18.8467]
_cell_length_c [13.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnTl2GeSe5]
_chemical_formula_sum '[Mn4 Tl8 Ge4 Se20]'
_cell_volume [994.8550]
_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
[
  Mn  Mn0  4  0.0000  0.2018  0.0279  1.0
  Tl  Tl1  4  0.0000  0.1381  0.3245  1.0
  Tl  Tl2  4  0.0000  0.1383  0.6775  1.0
  Ge  Ge3  4  0.0000  0.4387  0.4218  1.0
  Se  Se4  4  0.0000  0.0563  0.0362  1.0
  Se  Se5  4  0.0000  0.3026  0.6448  1.0
  Se  Se6  4  0.0000  0.3117  0.3996  1.0
  Se  Se7  4  0.0000  0.3267  0.0068  1.0
  Se  Se8  4  0.0000  0.4926  0.7848  1.0
]