data_[Cs2K1Th1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Th  1.3000  1.8000  1.0800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2978]
_cell_length_b [9.8951]
_cell_length_c [8.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cs2KThBr8]
_chemical_formula_sum '[Cs2 K1 Th1 Br8]'
_cell_volume [581.7798]
_cell_formula_units_Z [1]
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  0.5000  0.2416  0.5000  1
  K  K1  1  0.0000  0.5000  0.0000  1
  Th  Th2  1  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.2386  0.2139  0.8904  1
  Br  Br4  2  0.1576  0.5000  0.3948  1
  Br  Br5  2  0.1853  0.0000  0.3120  1
]