data_[Y40Pa24Hg96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Pa  1.5000  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.3383]
_cell_length_b [17.3383]
_cell_length_c [17.3383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y5(PaHg4)3]
_chemical_formula_sum '[Y40 Pa24 Hg96]'
_cell_volume [5212.1843]
_cell_formula_units_Z [8]
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
[
  Y  Y0  24  0.0000  0.2500  0.3750  1
  Y  Y1  16  0.0000  0.0000  0.0000  1
  Pa  Pa2  24  0.0000  0.2500  0.1250  1
  Hg  Hg3  96  0.0069  0.4250  0.1531  1
]