data_[Th4Ni2Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.7868]
_cell_length_b [3.7622]
_cell_length_c [9.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4Ni2Hg5]
_chemical_formula_sum '[Th4 Ni2 Hg5]'
_cell_volume [277.3329]
_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
[
  Th  Th0  2  0.1872  0.5000  0.8445  1
  Th  Th1  2  0.2164  0.5000  0.4328  1
  Ni  Ni2  2  0.0713  0.0000  0.6296  1
  Hg  Hg3  2  0.1547  0.0000  0.1388  1
  Hg  Hg4  2  0.4513  0.0000  0.6657  1
  Hg  Hg5  1  0.5000  0.0000  0.0000  1
]