data_[Ca4Pu2Sc2O12]
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
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6515]
_cell_length_b [5.8450]
_cell_length_c [9.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2PuScO6]
_chemical_formula_sum '[Ca4 Pu2 Sc2 O12]'
_cell_volume [268.8685]
_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
[
  Ca  Ca0  4  0.2648  0.0523  0.2508  1
  Pu  Pu1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  2  0.5000  0.0000  0.0000  1
  O  O3  4  0.1396  0.0461  0.7512  1
  O  O4  4  0.2587  0.6995  0.5604  1
  O  O5  4  0.3615  0.1992  0.5584  1
]