data_[Dy12Tl18Br54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Dy  1.2200  1.7500  1.1310
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.7552]
_cell_length_b [13.7552]
_cell_length_c [19.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Dy2(TlBr3)3]
_chemical_formula_sum '[Dy12 Tl18 Br54]'
_cell_volume [3191.8040]
_cell_formula_units_Z [6]
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
[
  Dy  Dy0  12  0.0000  0.0000  0.1471  1
  Tl  Tl1  18  0.0000  0.2887  0.7500  1
  Br  Br2  36  0.0244  0.1904  0.9110  1
  Br  Br3  18  0.0000  0.1547  0.2500  1
]