data_[Tl15Br3Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6563]
_cell_length_b [4.6563]
_cell_length_c [57.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl5BrCl4]
_chemical_formula_sum '[Tl15 Br3 Cl12]'
_cell_volume [1071.3390]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2023  1.0
  Tl  Tl1  6  0.0000  0.0000  0.3989  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  3  -0.0000  -0.0000  0.5000  1.0
  Cl  Cl4  6  0.0000  0.0000  0.0984  1.0
  Cl  Cl5  6  0.0000  0.0000  0.3005  1.0
]