data_[Tl1Ge1Sb1Br6]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [7.4035]
_cell_length_b [7.4035]
_cell_length_c [7.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [TlGeSbBr6]
_chemical_formula_sum '[Tl1 Ge1 Sb1 Br6]'
_cell_volume [349.2495]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9829  1.0
  Ge  Ge1  1  0.3333  0.6667  0.5345  1.0
  Sb  Sb2  1  0.6667  0.3333  0.4747  1.0
  Br  Br3  3  0.0173  0.3839  0.7291  1.0
  Br  Br4  3  0.3697  0.3461  0.2735  1.0
]