data_[Li1Ca1Pu2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1624]
_cell_length_b [4.1641]
_cell_length_c [7.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiCa(PuSe2)2]
_chemical_formula_sum '[Li1 Ca1 Pu2 Se4]'
_cell_volume [201.7801]
_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
[
  Li  Li0  1  0.0000  0.0000  0.0000  1
  Ca  Ca1  1  0.0000  0.5000  0.5000  1
  Pu  Pu2  1  0.5000  0.0000  0.5000  1
  Pu  Pu3  1  0.5000  0.5000  0.0000  1
  Se  Se4  2  0.2500  0.5000  0.2473  1
  Se  Se5  2  0.2500  0.0000  0.7536  1
]