data_[Ca1Pu3In12]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6750]
_cell_length_b [4.6750]
_cell_length_c [18.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca(PuIn4)3]
_chemical_formula_sum '[Ca1 Pu3 In12]'
_cell_volume [407.5403]
_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  0.0000  0.0000  1
  Pu  Pu1  2  0.0000  0.0000  0.2505  1
  Pu  Pu2  1  0.0000  0.0000  0.5000  1
  In  In3  4  0.0000  0.5000  0.1269  1
  In  In4  4  0.0000  0.5000  0.3755  1
  In  In5  2  0.5000  0.5000  0.2516  1
  In  In6  1  0.5000  0.5000  0.0000  1
  In  In7  1  0.5000  0.5000  0.5000  1
]