data_[Cs4Th2Cu2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.0537]
_cell_length_b [8.0537]
_cell_length_c [9.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Cs2ThCuSe4]
_chemical_formula_sum '[Cs4 Th2 Cu2 Se8]'
_cell_volume [600.0609]
_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  0.0000  1
  Cs  Cs1  2  0.0000  0.5000  0.7500  1
  Th  Th2  2  0.0000  0.5000  0.2500  1
  Cu  Cu3  2  0.0000  0.0000  0.5000  1
  Se  Se4  8  0.1476  0.7573  0.4046  1
]