data_[La12Hg4Ir4]
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 [C2/m]
_cell_length_a [12.8692]
_cell_length_b [5.8441]
_cell_length_c [9.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3HgIr]
_chemical_formula_sum '[La12 Hg4 Ir4]'
_cell_volume [630.9424]
_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
[
  La  La0  4  0.1053  0.0000  0.2250  1.0
  La  La1  4  0.1210  0.5000  0.8967  1.0
  La  La2  4  0.1634  0.0000  0.6423  1.0
  Hg  Hg3  4  0.1113  0.5000  0.4616  1.0
  Ir  Ir4  4  0.1338  0.0000  0.9298  1.0
]