data_[Tl4Ag12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.9659]
_cell_length_b [7.9122]
_cell_length_c [13.8984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl(AgBr3)3]
_chemical_formula_sum '[Tl4 Ag12 Br36]'
_cell_volume [1777.1621]
_cell_formula_units_Z [4]
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  4  0.2643  0.2858  0.0111  1
  Ag  Ag1  4  0.0326  0.3472  0.2923  1
  Ag  Ag2  4  0.1823  0.0811  0.2689  1
  Ag  Ag3  4  0.3014  0.1631  0.6762  1
  Br  Br4  4  0.0384  0.2742  0.1090  1
  Br  Br5  4  0.1116  0.3628  0.9233  1
  Br  Br6  4  0.1635  0.1130  0.4409  1
  Br  Br7  4  0.2090  0.2609  0.7657  1
  Br  Br8  4  0.2925  0.1575  0.2404  1
  Br  Br9  4  0.3482  0.4178  0.6021  1
  Br  Br10  4  0.3898  0.0707  0.0961  1
  Br  Br11  4  0.4581  0.1899  0.8987  1
  Br  Br12  4  0.4907  0.5183  0.4974  1
]