data_[Tl12Se4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.8832]
_cell_length_b [14.4137]
_cell_length_c [8.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3SeBr6]
_chemical_formula_sum '[Tl12 Se4 Br24]'
_cell_volume [1716.4945]
_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  8  0.2424  0.1049  0.0295  1
  Tl  Tl1  4  0.0000  0.4082  0.9210  1
  Se  Se2  4  0.0000  0.1912  0.4614  1
  Br  Br3  8  0.1296  0.2429  0.7041  1
  Br  Br4  8  0.1450  0.4529  0.2287  1
  Br  Br5  4  0.0000  0.0327  0.5284  1
  Br  Br6  4  0.0000  0.1825  0.1497  1
]