data_[Tl12Cu6Pt6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3322]
_cell_length_b [7.3322]
_cell_length_c [37.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl2CuPtBr6]
_chemical_formula_sum '[Tl12 Cu6 Pt6 Br36]'
_cell_volume [1756.6340]
_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
[
  Tl  Tl0  6  0.0000  0.0000  0.1139  1.0
  Tl  Tl1  6  0.0000  0.0000  0.3042  1.0
  Cu  Cu2  6  0.0000  0.0000  0.4160  1.0
  Pt  Pt3  3  -0.0000  -0.0000  0.5000  1.0
  Pt  Pt4  3  0.0000  0.0000  0.0000  1.0
  Br  Br5  18  0.0008  0.5004  0.2928  1.0
  Br  Br6  18  0.0086  0.5043  0.1260  1.0
]