data_[Th20Mn8Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.3066]
_cell_length_b [7.5460]
_cell_length_c [7.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th5(MnHg)2]
_chemical_formula_sum '[Th20 Mn8 Hg8]'
_cell_volume [959.4932]
_cell_formula_units_Z [4]
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  16  0.1117  0.1578  0.3363  1
  Th  Th1  4  0.0000  0.0000  0.0000  1
  Mn  Mn2  8  0.0000  0.1404  0.6310  1
  Hg  Hg3  8  0.2176  0.0000  0.0000  1
]