data_[Th6Hg2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7950]
_cell_length_b [7.3925]
_cell_length_c [7.1184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th3HgIr]
_chemical_formula_sum '[Th6 Hg2 Ir2]'
_cell_volume [288.0110]
_cell_formula_units_Z [2]
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  4  0.2037  0.0223  0.3046  1
  Th  Th1  2  0.3502  0.2500  0.8536  1
  Hg  Hg2  2  0.2902  0.7500  0.6865  1
  Ir  Ir3  2  0.1008  0.7500  0.0249  1
]