data_[Pu1Zr3Sc7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.4106]
_cell_length_b [6.4106]
_cell_length_c [7.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PuZr3Sc7]
_chemical_formula_sum '[Pu1 Zr3 Sc7]'
_cell_volume [274.5408]
_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
[
  Pu  Pu0  1  0.0000  0.0000  0.5516  1
  Zr  Zr1  3  0.1640  0.3280  0.2191  1
  Sc  Sc2  3  0.0007  0.5004  0.5413  1
  Sc  Sc3  3  0.3291  0.1645  0.8889  1
  Sc  Sc4  1  0.3333  0.6667  0.8854  1
]