data_[La12Hg4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2836]
_cell_length_b [7.6922]
_cell_length_c [12.8158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La6Hg2Ir]
_chemical_formula_sum '[La12 Hg4 Ir2]'
_cell_volume [614.0767]
_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
[
  La  La0  4  0.1420  0.2019  0.4480  1.0
  La  La1  4  0.2585  0.6862  0.4466  1.0
  La  La2  4  0.3689  0.0140  0.2477  1.0
  Hg  Hg3  4  0.1878  0.0890  0.7343  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]