data_[Hf2Tl4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5475]
_cell_length_b [8.2575]
_cell_length_c [12.8074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf(TlBr3)2]
_chemical_formula_sum '[Hf2 Tl4 Br12]'
_cell_volume [655.4422]
_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
[
  Hf  Hf0  2  0.5000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2277  0.5883  0.2469  1.0
  Br  Br2  4  0.1728  0.6731  0.9596  1.0
  Br  Br3  4  0.2825  0.2311  0.9584  1.0
  Br  Br4  4  0.3411  0.5174  0.7568  1.0
]