data_[La20Hg12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3499]
_cell_length_b [17.9636]
_cell_length_c [9.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La5Hg3]
_chemical_formula_sum '[La20 Hg12]'
_cell_volume [1014.7959]
_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  8  0.1010  0.1830  0.6923  1.0
  La  La1  8  0.1873  0.4006  0.8663  1.0
  La  La2  4  0.2366  0.5000  0.4723  1.0
  Hg  Hg3  4  0.0000  0.2500  0.0000  1.0
  Hg  Hg4  4  0.0000  0.3388  0.5000  1.0
  Hg  Hg5  4  0.1341  0.0000  0.8254  1.0
]