data_[Tl4Ga4Ge8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8649]
_cell_length_b [12.9338]
_cell_length_c [7.2864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlGa(GeSe3)2]
_chemical_formula_sum '[Tl4 Ga4 Ge8 Se24]'
_cell_volume [1174.4582]
_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  0.3157  0.7500  1.0
  Ga  Ga1  4  0.0000  0.1750  0.2500  1.0
  Ge  Ge2  8  0.2182  0.4138  0.3331  1.0
  Se  Se3  8  0.0944  0.0739  0.5725  1.0
  Se  Se4  8  0.1283  0.4650  0.5393  1.0
  Se  Se5  8  0.1537  0.2436  0.2050  1.0
]