data_[Cs8Ca4Tl4Br20]
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 [Cmc2_1]
_cell_length_a [4.6226]
_cell_length_b [20.3572]
_cell_length_c [16.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CaTlBr5]
_chemical_formula_sum '[Cs8 Ca4 Tl4 Br20]'
_cell_volume [1557.1747]
_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
[
  Cs  Cs0  4  0.0000  0.0826  0.6521  1.0
  Cs  Cs1  4  0.0000  0.1425  0.2965  1.0
  Ca  Ca2  4  0.0000  0.2255  0.0286  1.0
  Tl  Tl3  4  0.0000  0.4588  0.4524  1.0
  Br  Br4  4  0.0000  0.0887  0.0736  1.0
  Br  Br5  4  0.0000  0.2587  0.6460  1.0
  Br  Br6  4  0.0000  0.3000  0.4163  1.0
  Br  Br7  4  0.0000  0.3636  0.9876  1.0
  Br  Br8  4  0.0000  0.4935  0.7710  1.0
]