data_[Tl9Ag12Br27]
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 [R3]
_cell_length_a [7.5558]
_cell_length_b [7.5558]
_cell_length_c [30.7895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl3Ag4Br9]
_chemical_formula_sum '[Tl9 Ag12 Br27]'
_cell_volume [1522.2972]
_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  3  0.0000  0.0000  0.0005  1
  Tl  Tl1  3  0.0000  0.0000  0.4347  1
  Tl  Tl2  3  0.0000  0.0000  0.8318  1
  Ag  Ag3  3  0.0000  0.0000  0.1361  1
  Ag  Ag4  3  0.0000  0.0000  0.2513  1
  Ag  Ag5  3  0.0000  0.0000  0.5825  1
  Ag  Ag6  3  0.0000  0.0000  0.6951  1
  Br  Br7  9  0.0011  0.5527  0.9750  1
  Br  Br8  9  0.0018  0.4500  0.4163  1
  Br  Br9  9  0.1214  0.7847  0.1892  1
]