data_[Ca2Pu1Hg7]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1700]
_cell_length_b [5.1700]
_cell_length_c [11.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2PuHg7]
_chemical_formula_sum '[Ca2 Pu1 Hg7]'
_cell_volume [275.8935]
_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  0.3333  0.6667  0.6541  1
  Ca  Ca1  1  0.6667  0.3333  0.2582  1
  Pu  Pu2  1  0.0000  0.0000  0.0371  1
  Hg  Hg3  1  0.0000  0.0000  0.3328  1
  Hg  Hg4  1  0.0000  0.0000  0.7599  1
  Hg  Hg5  1  0.3333  0.6667  0.1541  1
  Hg  Hg6  1  0.3333  0.6667  0.4021  1
  Hg  Hg7  1  0.3333  0.6667  0.9079  1
  Hg  Hg8  1  0.6667  0.3333  0.5444  1
  Hg  Hg9  1  0.6667  0.3333  0.9329  1
]