data_[Cs8Tl2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.9106]
_cell_length_b [9.9106]
_cell_length_c [10.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Cs4TlBr6]
_chemical_formula_sum '[Cs8 Tl2 Br12]'
_cell_volume [983.4475]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  8  0.1663  0.6663  0.2500  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Br  Br2  8  0.1010  0.3027  0.5000  1
  Br  Br3  4  0.0000  0.0000  0.2040  1
]