data_[Cs1Th2Cu2Se6]
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 [P-1]
_cell_length_a [7.7632]
_cell_length_b [7.9431]
_cell_length_c [8.0847]
_cell_angle_alpha [61.1409]
_cell_angle_beta [61.3552]
_cell_angle_gamma [63.2933]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTh2(CuSe3)2]
_chemical_formula_sum '[Cs1 Th2 Cu2 Se6]'
_cell_volume [367.4397]
_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  1  0.5000  0.5000  0.5000  1
  Th  Th1  2  0.1708  0.4893  0.1697  1
  Cu  Cu2  2  0.2192  0.9269  0.8064  1
  Se  Se3  2  0.0289  0.7458  0.8299  1
  Se  Se4  2  0.1513  0.2558  0.5875  1
  Se  Se5  2  0.4221  0.7551  0.0105  1
]