data_[Cs2Ca2Tl2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.7031]
_cell_length_b [5.7031]
_cell_length_c [17.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CsCaTlBr4]
_chemical_formula_sum '[Cs2 Ca2 Tl2 Br8]'
_cell_volume [569.9764]
_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  2  0.0000  0.0000  0.6415  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0008  1.0
  Tl  Tl2  2  0.0000  0.0000  0.3564  1.0
  Br  Br3  4  0.0000  0.5000  0.4969  1.0
  Br  Br4  2  0.0000  0.0000  0.1689  1.0
  Br  Br5  2  0.0000  0.0000  0.8385  1.0
]