data_[Tl3Ga3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5210]
_cell_length_b [4.5210]
_cell_length_c [23.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlGaBr2]
_chemical_formula_sum '[Tl3 Ga3 Br6]'
_cell_volume [421.4779]
_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  0.5008  1.0
  Ga  Ga1  3  0.0000  0.0000  0.3332  1.0
  Br  Br2  3  0.0000  0.0000  0.7432  1.0
  Br  Br3  3  0.0000  0.0000  0.9228  1.0
]