data_[Pa16Sn16Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8504]
_cell_length_b [14.5685]
_cell_length_c [16.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [PaSnHg]
_chemical_formula_sum '[Pa16 Sn16 Hg16]'
_cell_volume [1408.8527]
_cell_formula_units_Z [16]
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
[
  Pa  Pa0  16  0.0000  0.2063  0.0000  1
  Sn  Sn1  16  0.0000  0.0000  0.0851  1
  Hg  Hg2  16  0.1250  0.1250  0.6250  1
]