data_[Tl4Ge4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7336]
_cell_length_b [4.0548]
_cell_length_c [8.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlGeCl3]
_chemical_formula_sum '[Tl4 Ge4 Cl12]'
_cell_volume [598.1007]
_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  0.1176  0.5000  0.3827  1.0
  Ge  Ge1  4  0.1706  0.0000  0.8530  1.0
  Cl  Cl2  4  0.0595  0.0000  0.6709  1.0
  Cl  Cl3  4  0.1159  0.5000  0.0023  1.0
  Cl  Cl4  4  0.2443  0.5000  0.6847  1.0
]