data_[Tl4Ge4Br14]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5372]
_cell_length_b [12.1566]
_cell_length_c [6.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ge2Br7]
_chemical_formula_sum '[Tl4 Ge4 Br14]'
_cell_volume [932.7250]
_cell_formula_units_Z [2]
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  0.2821  0.0000  1.0
  Ge  Ge1  4  0.2271  0.0000  0.4423  1.0
  Br  Br2  8  0.2367  0.3390  0.7702  1.0
  Br  Br3  4  0.0979  0.5000  0.2663  1.0
  Br  Br4  2  0.0000  0.0000  0.5000  1.0
]