data_[La6Hg39]
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 [R-3m]
_cell_length_a [8.4782]
_cell_length_b [8.4782]
_cell_length_c [20.9366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Hg13]
_chemical_formula_sum '[La6 Hg39]'
_cell_volume [1303.3006]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3511  1.0
  Hg  Hg1  18  0.0736  0.5368  0.8922  1.0
  Hg  Hg2  18  0.0938  0.5469  0.7359  1.0
  Hg  Hg3  3  -0.0000  -0.0000  0.5000  1.0
]