data_[Ca1Pu2Th1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2308]
_cell_length_b [4.1464]
_cell_length_c [7.2722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaPu2ThSe4]
_chemical_formula_sum '[Ca1 Pu2 Th1 Se4]'
_cell_volume [205.9924]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.5000  1
  Pu  Pu1  1  0.5000  0.0000  0.5000  1
  Pu  Pu2  1  0.5000  0.5000  0.0000  1
  Th  Th3  1  0.0000  0.0000  0.0000  1
  Se  Se4  2  0.2503  0.0000  0.7478  1
  Se  Se5  2  0.2546  0.5000  0.2554  1
]